**Enrico Clementi**

*Curriculum Vitae*

- Short Summary
- Professional development
- Honors
- Scientific Development
- Comments on Specific Projects
- Publications
- List of Collaborators

Profession: retired.

Address: Via Carloni 38, 22100 Como, Italy.

Tel. (+39) 031 3370616

e-mail: clementi@fis.unico.it

enrico.clementi@tin.it

Doctoral degree in Chemistry from the University of Pavia, Italy, 1954; Post-doctoral with Nobel G. Natta, Professor M. Kasha, Professor K. S. Pitzer, Nobel R. S. Mulliken. Founder and Manager of computational chemistry centers: Large Scale Scientific Computations Department (at IBM Research, San José, California, 1960-74); Calcolo Chimico (Istituto Donegani, Montedison, Novara, Italy, 1974-79); Scientific and Engineering Computations Center (IBM Poughkeepsie and IBM Kingston, New York, 1979-91); Chimica Computazionale (CRS4, Cagliari, Italy, 1991-1994), Laboratoire METECC, University L. Pasteur, Strasbourg (1992-2000). IBM Fellow (1969). Member of the Accademia degli Agiati (1972). President of International Society of Quantum Biology (1981). Distinguished Research Professor et the Rennselear Polytechnic Institute, Troy, New York (1984). Gold medals : Teresiana (University of Pavia, 1984). Fellow of the American Physical Society (1985); WATOC DIRAC medal (1987), IBM Academy of Technology (1989). Founder and President of the "Club Europeén MOTECC". Doctor Honoris causae, University N.D.P, Namur (Belgium) (1999). Dedication to E. Clementi of a symposium and two volumes in the International Journal of Quantum Chemistry: Vol. 42/4 (with extended curriculum vitae and list of publications: Int. J. Quantum Chem. 42, 547-580 (1992) and Vol. 42/5. Also the international symposium “Computational in quantum chemistry, solid state theory and molecular biology”, Namur, Belgium has been held in 1992 to honour Clementi. One day dedication to Clementi in the international Sanibel Symposium 2005. Alexander von Humboldt Award (2001).

**Author of: **

About 450 scientific papers. Editor of the series MOTECC- 1989,1990,1991, edited by ESCOM, and METECC-1994, 1995, edited by STEF, of a number of volumes in quantum chemistry and molecular biology. Author of "Tables of Atomic Functions" IBM J. Res. and Dev. Special Supplement 9, 2, 1965. Author, with C. Roetti, of "Tables of Roothaan-Hartree-Fock Wave functions", Special Issue in "Atomic Data and Nuclear Data Tables", Academic Press, New York, 1974. Author of "Determination of Liquid Water Structure, Coordination Numbers for Ions and Solvation for Biological Molecules", in Lecture Notes in Chemistry Vol. 2, Springer-Verlag, New York (1976). Author of “ Computational Aspects for Large Chemical Systems", Lecture Notes in Chemistry Vol.19, Springer-Verlag, New York (1980).

**Important Contributions:**

Pioneered (1961) ab initio quantum chemistry computer studies for small and large molecular systems, with coding and free distribution of Hartree-Fock atomic and molecular programs. First systematic computation of Hartree-Fock atomic functions (ground and excited states from Z=2 to Z=54), and estimate of correlation energy for atoms and molecules. Introduction and first computation of the “super-molecule” approach. Pioneering (1963) density functional method for atoms and molecules, relativistic correction in atoms and molecules; innovation in graphics, and -since 1972- Monte Carlo and Molecular Dynamics simulations for liquids, particularly biological systems in aqueous solutions with ab initio potentials. Free distribution of Monte Carlo and Molecular Dynamic codes. Pioneering (1983) parallel architecture with design and construction of LCAP1, LCAP2 and LCAP-3090 parallel computers, both hardware and relative system software followed by first applications in quantum chemistry, molecular dynamics, and micro-dynamics. In 2006 with G. Corongiu proposed the Hartree-Fock-Heitler-London method, tested for the hydrides and homopolar diatomic molecules with atoms from H to Ne (ground and several excited states) later extended with the Chemical Orbital model: this last topic continues the classical AO and MO computational pathway of theoretical chemistry.

- Post-doctoral with Prof. G. Natta (Nobel), Politecnico di Milano, Italy, 1954-1955.
- Research Associated with Prof. M. Kasha, Florida State University, Fla. USA, 1956-1957
- Research Associated with Prof. K. S. Pitzer, UC Berkeley, California, 1958-1959.
- Research Associated with Prof. R. S. Mulliken (Nobel), University of Chicago, 1960-1961.
- Research staff, IBM Research Division, IBM, San Jose, California, USA, 1961-1963.
- Manager at IBM Research Division, San Jose California and founder of a new Department "Large Scale Scientific Computations", 1964-1974.
- Manager at the Istituto di Ricerche Guido Donegani, Montedison, Novara, Italy and founder of Department "Calcolo Chimico",1974 -1979.
- Manager at the DSD Division, IBM Poughkeepsie, New York, USA, and founder of "Scientific and Engineering Computations Center", IBM Kingston, N.Y.,1979-1991.
- Manager at CRS4, Centro di Ricerca e Sviluppo Studi Superiori in Sardegna, Cagliari, Italy and founder of the, Dipartimento "Chimica Computazionale", 1991-1995.
- “Invited Professor” to the Chemistry Department, University Louis Pasteur, Strasbourg, France, 1992-1993.
- Full Professor, first level, “Class Exceptional”, Theoretical Chemistry, University Louis Pasteur, Strasbourg, France, 1993-2000.
- A. von Humboldt Award 2001, at the University of Bonn and at the Max Plank Institute, Garching, Germany, 2001.
- Student at the Accademia delle Belle Arti “A. Galli ”, Como, Italy, 2004-2005; three months Erasmus student at the Universitat Politecnica de Valencia, Facultat de Belles Arts Sant Carles, Spain, 2006.

1972 : Member Accademia degli Agiati.

1981 : President International Society of Quantum Biology.

1982 : Medal at Burke Lecture, Royal Society of Chemistry-Faraday Society.

1984 : Gold medal “Teresiana”, University of Pavia, Italy.

1984 : ”Distinguished Research Professor”, Rennselear Polytechnic Institute, Troy, N.Y., USA.

1985 : Fellow of the American Physical Society.

1986 : Chaire Francqui, Free University of Brussels , Belgium, (three months).

1987 : Medal Dirac, World Association of Organic Chemistry.

1989 : Member of IBM Academy of Technology.

1992 : International Meeting in Clementi’s honor,Université Notre Dame de la Paix, Namur, Belgium.

1992 : Two Volumes from International Journal of Quantum Chemistry: "Special Issue in Honor of Enrico Clementi, I",

Volume 42, Number 4, May 20, 1992 and Volume 42, Number 5, June 5, 1992 and international symposium.

1993 : International Journal of Quantum Chemistry Volume 45 Issue 6 in honor of Enrico Clementi.

1994 : Member International Academy of Quantum Molecular Science.

1996 : Medal at S.F. Boys- A. Rahman Lecture, RSC-Faraday Society

1998 : Doctor Honoris Causa, Université Notre Dame de la Paix, Namur, Belgium.

2001 : Alexander von Humboldt Award, in Bonn with Professor S. Peyerimhoff and in Garching (Germany) with Dr. G. Diercksen.

2005 : Day in honor of Clementi at the International Sanibel congress, 2005.

**D. Board of Editors and international meetings**

Computer Physics Communications

Journal of Chemical Physics

International Journal of Quantum Chemistry

Chemical Physics Letters

Journal of Physical Chemistry

Journal of Computational Chemistry

Has organized international scientific meetings in USA, Italy, France, and German and lectured as invited speaker to conferences in USA, France, Belgium, Italy, Spain, The Nederland’s, Denmark, United Kingdom, Ireland, Sweden, Norway, Finland, Germany, Switzerland, Austria, Poland, Hungary, Czech Republic, Yugoslavia, Russian Republic, Greece, Thailand, Japan, Korea, Australia, China, Argentina, Brazil, Venezuela, Uruguay, Cuba and Canada.

**E. Invited Professor **

1964 : University of Chicago, Physics Dept. (one year).

1977 : UNAM, Mexico, Instituto de Fisica (two months).

1980 : University of Sheffield, U.K., Tyler lecturer (one month).

1986 : Free University of Brussels , Belgium, (Chaire Francqui, three
months).

1999 : UNAM, Mexico, Instituto de Fisica (two months).

1999 : UNAM, Mexico, Centro de Ciencias Fisicas, Cuernavaca (one
month).

2001 : University Bonn, Germany, Department of theoretical chemistry
(seven months).

2001 : Max Planck Institute, Monaco, Germany (one month).

2008 : Universidad Autonoma de Madrid, Madrid, Spain (one month).

Clementi’s first post degree experience (1955) was with Professor Giulio Natta (later Nobel for his work in polymer chemistry); his assignment was to predict the molecular structure of poly-acetylene, its melting point, and the mechanism for its conductive properties.

In 1955 accepted the offer by Professor Michael Kasha (trough Professor Amaldi, University of Rome) to be a postdoctor in Florida at FSU (1956-1957) to study emission spectra (fluorescence and phosphorescence) from organic dyes in solution at low temperature. The enhanced emission from dyes chemisorbed on substrates with heavy elements is analyzed in term of spin orbit perturbation [1, 2].

From 1958 to 1959 Clementi held a post doctorate
position with Professor Kenneth S. Pitzer at the University of
California, Berkeley, where, among several topics, he studied the
ground state of C_{2} (attempting to merge MO with VB methods
[4] ), and predicted the existence of polymers of carbon atoms -from C_{2}
up to C_{17}- and postulated the existence of rings of carbon
atoms [3, 390]. To solve semi-empirical computations he started to use
computational facilities at the Berkeley Atomic Energy Commission.

In 1960 was a research associated with Professor
Robert S. Mulliken at the University of Chicago; there he performed the
first near to "Hartree-Fock limit" computation, the ground and a few
excited states for the HF molecule [15]. Then -also in collaboration
with Dr. D.A. McLean - he computed a number of linear molecules,
analyzing SCF functions obtained with minimal STO basis sets, but
all-electron and *ab initio* [10-18], using the recent codes
available at Mulliken's Laboratory of Molecular Structure and
Spectroscopy. Since 1960 he was convinced of the use of electronic
computer as a main tool to solve applied problems in chemistry and
atomic physics, fully determined to make a mark in this future area of
science. From Mulliken and Roothaan he had learned that the
Hartree-Fock method is a general approach valid both for atoms and
molecules (even if at the time unused by the chemistry community) and
that solutions were feasible using electronic computers (at the time
nearly unavailable, but existing). He felt that chemistry would gain by
routinely make use of these new opportunities. A long standing job
offer by IBM Research did represent a strategic opportunity.

In 1961 he joined the IBM Research Laboratory in San Jose, California. From staff member, he was quickly promoted to group leader and then manager of a new department, named "Department of Large Scale Scientific Computations". Since 1961 he directed his collaborators to use electronic computers as the main tool to solve applied problems in chemistry, atomic physics, biochemistry, micro-dynamics, including fluid dynamics (simulations in urban air pollution studies and in general air circulation were performed in San Jose). To diffuse the new methodology he felt there was the need a) to provide -for free- fully documented computer codes, with examples of input-output, availability of source code, and documentation of the numerical algorithm, b) to educate chemists, with prolonged visits of young scientist worldwide to use the IBM San Jose computational facilities. Thus, two goals: the code distribution and the establishment of an IBM postdoctoral program. In perusing these efforts the IBM management was fully supporting.

With a very systematic approach, he started his research on molecules with a preparatory study of atoms and ions [20-24, 58, 62, 101-103, 106] with the Hartree-Fock model, of the atomic relativistic correction (by perturbation [31, 34]) and of the correlation energy error for the atomic periodic system [23-29, 35-40, 43].

In the mean time he supervised the coding of a
general Hartree-Fock molecular code for basis set of Gaussian functions
( s, p, d. and f, contracted or un-contracted), an open ended code [38,
42, 45, 67, 74, 75, 76, 77,189, 296]. With his code he computes at
first pyrrole [49] ( a starting point for porphyrines) and the barrier
of internal rotation for ethylene [44] (a starting point for
conformational analyses) and then a few molecular systems [25, 27, 50,
56, 60, 79]. Basis sets for general molecular studied were published
both with Slater type and with Gaussian type functions [24, 30, 53,
54]. Back in Chicago, as visiting professorial lecturer - an “one year
of absence” from IBM- he simulated ab initio - for the first time- a
chemical reaction, using the Hartree-Fock method rather than the VB
method, generally adopted in theoretical chemistry for this type of
study: this novel approach is the so called “super molecule” approach
[48, 52, 55, 57, 426]. In this period he started the first series of ab
initio computations of biologically relevant molecule [64,71]. He
pioneered in addition (1967) molecular graphics, with a computer
graphics animation of the NH_{3} +HCl reaction (which follows
the variations of ab initio electronic density during the chemical
reaction). Computer Graphics was later a constant interest [271, 272,
293]

The series of 18 papers “Study of the electronic structure of molecules” [47 to 82] did evolve into the 14 paper series ”Study of the structure of Molecular Complexes” [83 to 120] where the interaction between molecules, including water with water [95, 110, 96, 109, 114, 115, 116, 118], ions with water [87, 88, 90, 95, 97, 235], biologically relevant molecules with water [145-150], was computed. In this period the Monte Carlo techniques become a basic tools to solve structural problems in solvated system. This lead to the need to develop interaction potentials The next series of papers deal with the determination of analytical potential to be used both in Monte Carlo and in molecular dynamic [122-124, 131, 137] and in structural studies on large biological systems [76-78, 83, 84, 151, 152, 161, 164, 167, 170, 172, 194-199, 204-206, 280]. The studied in molecular dynamics were generally performed with simple pair-wise potential, this limitation did lead to studies on three and four body corrections, on polarization corrections, on the inclusion of vibrational motions [192, 196, 201, 209, 212, 215-217, 220, 227, 230].

Since 1972 Clementi pioneered statistical mechanics specially for liquid water with explicit solvent molecule computations even in large biological systems, like water solution with a protein or DNA . He also pioneered in Monte Carlo and Molecular Dynamics simulations the use of ab-initio rather than empirical potentials; once more he freely distributed Monte Carlo and Molecular Dynamics codes. In this period, he pioneered computations on molecular cluster in particular water clusters without and with ions. He also proposed in 1974 the first combined use of ab-initio quantum chemistry and molecular dynamics [138]. In this period he performed with colleagues from UNAM, Mexico the first ab initio study of a catalytic reaction (the Ziegler-Natta synthesis) [125, 132].

Following Wigner, he proposed to obtain the electronic correlation energy as a correction to the Hartree-Fock energy, not via perturbation but as a specific step within the Hartree-Fock procedure; the electron-electron repulsion integrals were corrected with a Coulomb hole [38,80,82, 84, 301, 377, 408, 442]. The method was first applied to the atoms from He to Ar (1963). He later introduced a correlation correction using an empirical functional Gombas-type of the electronic density an alternative to the Coulomb hole correction. With this technique he studied a few hydrocarbons [80.82, 84] over ten year before the computational chemistry community learned about density functional.

The study on the correlation energy problem evolved from the early studies on near-degeneracy requiring multi configuration [43] into a more general proposal, the “Complete Multi-Configuration method [46] in collaboration with A. Veillard, an approach later extended in the classical papers by Biorn Roos leading to the CAS-SCF formulation. In this contest- namely correlation studies- the Hyllerass CI proposal was revisited and extended by developing and coding new integration methods using Gaussian type functions tested on simple applications [244, 216, 261, 277, 381, 406].

In the early seventy Clementi interest in the
correlation problem lead to use a density functional correction not in
a single determinant wave function but on a short linear combination of
determinants (MC type) to ensure proper dissociation of the molecules
(elimination of the non-dynamical correlation) [99, 100]; the technique
was applied by Clementi and G. C. Lie to the first row diatomic
molecules and the first row hydrates. Even later a new functional was
devised for introducing correlation in four component relativistic
Dirac Coulomb equations; the code was used to compute (with L. Pisani) H_{2}X
systems, where X= O, S, Se and Po. A number of relativistic four
components codes and applications were published in this contest [309,
343, 349, 352, 366, 378, 398, 397, 407, 412, 420, 413] .

Subsequently, with Dr. Corongiu, he experimented solutions of the correlation correction in atomic systems by replacing the few terms correcting the electron-electron interaction with more terms for the electron-electron, the kinetic energy and the nuclear electron interactions [430]. The method was extended also to molecules [414, 418]; an empirical parameterization was tested considering over 100 molecules - from small to large- with inclusion of hydrogen bonded complexes and van der Waals molecules.

Most recently -again with G. Corongiu- the approach has been applied not on Hartree-Fock functions, but on a linear combination of Hartree- Fock and Heitler-London functions; the new method eliminates the problem to correct for non dynamical correlation and makes easy the correlation of inner shell electrons. This effort is a detour relative to standard CI techniques: the Hartree-Fock component is retaining its usual role for valence electrons and the Heitler-London MC expansion is used to correlate the valence electron (via ionic structures) including the long range inter-nuclear distances approaching dissociation [431,433, 436, 439, 440, 441, 442, 443, 444 ]

In 1983 he began the hardware assembly of a computer with parallel architecture (construction of LCAP-1, LCAP-2 and LCAP-3090 parallel supercomputer) and proposed and implemented message-passing system software with the first parallelization of quantum chemistry and molecular dynamics codes. This was a major task during the years 1983 -1989. The new parallel computers were also used by scientist from several Countries, as documented in [432].Concerning parallelization of computational chemistry codes and early applications we refer to the papers in [206, 207, 218, 221, 224, 228, 231, 233, 239, 245, 248, 253, 270, 290.294, 298, 306, 389]

The feasibility to consider molecules as electronic circuit components was clearly foreseen [278, 279, 281, 299,312]; this is a task which calls for an interdisciplinary approach in computational sciences applications, In the mid eighties Clementi and his collaborators proposed and tested the so called "Global Simulation" methodology, condensed in the MOTECC (Modern Techniques in Computational chemistry) and METECC (Methods and Techniques in Computational Chemistry) series of volumes. The effort required the organization of codes into a self-consistent library of codes, with concomitant documentation and distribution of codes. The library included codes from atoms and molecules , Hartree-Fock codes, both non-relativistic and relativistic, density functional, CI, CAS-SCF, Hylleraas CI codes, (with newly developed and coded 1, 2, 3, and 4 center integrals with Gaussian -rather than Slater- basis) to liquids and solutions with Monte Carlo and Molecular Dynamics, as well fluid dynamic and micro-dynamic codes and packages for computer graphics.

The task of collecting the codes and of the writing the MOTECC and METECC volumes and the documentation manuals was a most demanding task of the"Scientific and Engineering Computations Center" at IBM Kingston from 1988 to 1991 and of the "Chimica Computazionale” department at the “Centro di Ricerca e Sviluppo Studi Superiori”, Cagliari, Italy in the period 1992-1995 [376-389, 405-411, 421-422].

Studies of classical fluid dynamics, FD, problems performed, however, with molecular dynamics techniques, were started in order to understand the limits of MD at the system size interface between MD and FD. Standard Navier Stokes methods and cellular automata computations were compared to classical flow situations, like flow past a barrier and Benard cells formation. [ 236, 237, 241, 243, 246, 251, 254, 287, 291] also with the participation of collaborators from Professor I. Prigogine in Belgium. These activities were intended as preliminary studies to move toward much larger biological systems simulations than even today considered.

In the most recent papers -with G. Corongiu- indirectly the question is posed on the relative merits between -on one hand- adaptation to molecular problems of novel computational techniques (based for example on mathematical algorithms used mainly in nuclear physics) or -on the other hand- improvements on the two classical models which have been developed explicitly to explain the electronic structure in chemical systems. [431,433, 436, 439, 440, 441, 442, 443, 444 ]; both approaches have merits.

- 1959: a study on large carbon molecules is published; via computations it is proved the existence of Cn molecules, with n = 2,…,17 and the existence of large, ring type carbon molecules is postulated. At the time only C2 and C3 were known; more than ten years later the fullarenes were discovered.(3, 377)
- First publication of the computation of ground and excited state of a molecule, HF, at the Hartree-Fock level (15), with extended basis set and with “polarization functions” thus he demonstrates that the Roothaan equations are a realistic and feasible tool to compute atomic and molecular wave functions. Previously, molecules were computer with only minimal STO basis (see from 9 to 19).
- In 1961 start of a systematic study on the electronic structure of neutral atoms, positive and negative ion, ground and excited states at the Hartree-Fock level and tabulation of basis sets- at different accuracy level- for atomic systems (20,21, 22, 24, 30, 32, 33, 35, 36, 39, 101,102, 103, 106, 428), intended to provide standard basis sets for molecular computations.
- Since 1965 free distribution to the scientific community of atomic and molecular Hartree-Fock codes (39, 42, 45, 58, 71, 74, 75, 76, 77). Start of an international visiting scientist program in his department, later extended to the IBM San Jose Research site and even later to the entire IBM Research Division. By now the program has attracted a few hundreds of scientists and has provided a basic opportunity to computational chemists to obtain codes and computer time, both very scarce and rare in the early 1960. For related activities see project number 18.
- Since 1963 -to cope with the electronic correlation energy problem- proposed and published post-Hartree-Fock computations based on a semi empirical functional of the electronic density. The methods is based on Hartree-Fock functions semi empirically corrected (38, 67, 80, 82, 84, 86, 98, 99, 100, 301, 414, 419, 430, 431, 432, 433, 434, 435, 436, 437, ); the chemical literature did discover density functional about twenty years later, the method, DFT, which was claimed to be ab initio. See also the related topic in project 19.
- In 1964 he computes -by perturbation- the relativistic correction (31, 34 ) in low Z atomic systems, needed to complement a series of studies on the atomic correlation energy. In the 1990 he returns on the subject by coding programs and computing atoms of the periodic system and molecules with Fock-Dirac four component techniques (343, 366, 397, 398, 412, 413, 420).
- In parallel with the Hartree-Fock computations on atoms and with the relativistic work, he tabulates the correlation energy for atoms and proposes to use of the tabulation to correct Hartree-Fock molecular binding energies (23, 25, 26, 28, 29, 40).
- 1967, for the first time in chemistry, the energy surface for a molecular reaction is computed with the MO methods, specifically the Hartree-Fock method, rather than VB (48, 427). This expands significantly the use of ab initio quantum chemistry, particularly of the Hartree-Fock based methodology. The “super-molecular approach” was born. The evolution of the electronic density during a reaction is digitalized and graphically displayed. The work was reported by TIME magazine and by the New York Time, and it yield a Guinness. This work opens the feasibility to compute the interaction potentials between molecules thus to obtain computationally and not semi empirically inter-molecular and intra-molecular interaction potentials. In turns this leads to more reliable Monte Carlo and Molecular Dynamics simulations first for solvated systems and later -hopefully- for lager and lager systems requiring a fluid dynamical description but lager parallel computers.
- Study of water-water potentials, water clusters, liquid water at different temperatures, of related static and dynamic properties (89,95, 96,108, 110, 114, 115, 190, 192, 196, 201, 209, 220, 227, 230, 235, 238, 240, 274, 318, 344, 395, 399, 400, 403, 404, 414, 415, 425)
- Studies of interaction potentials of water with simple ions and determination of relative coordination numbers (87, 88, 90, 95, 97, 105, 109, 112, 118, 120, 289)
- Extension from above to interaction of water molecules with lager systems particularly DNA bases and base-pairs, fragments of DNA, active sites in proteins, proteins, and trans-membrane channels (122, 123, 124, 126, 131, 133, 134, 135, 139, 141, 142, 143, 144, 145, 146, 147, 148, 149, 182, 208, 216, 232, 252, 280, 313, 391). The participation of South American and Spanish collaborators in this and other tasks is evidenced.
- Extension from 11 above to interaction of water molecules with DNA and conformational studies of DNA in solution ( 166, 167, 168, 169, 170, 171, 173, 176, 177, 180, 188, 191, 198, 256, 285), work in collaboration with G. Corongiu. 13. Combination of quantum chemistry and molecular dynamics to study enzymatic activity [138].
- First ab initio study of a catalytic reaction of large industrial relevance, Ziegler-Natta, in collaboration with UNAM, Mexico (125, 132)
- The efficiency and advantages of parallel computing are documented since 1983, when a parallel supercomputer was assembled and correlated with relative system software, all this work performed by computational chemists, like Clementi and his collaborators. The parallel supercomputer could operate at 540 Megaflops, higher than the best supercomputers of the time. The use of parallel algorithms in quantum chemistry, Monte Carlo, Molecular Dynamic and aspects in fluid dynamics was coded tested and calibrated. (206, 207, 214, 218, 221, 228, 229, 231, 233, 239, 245, 270, 290, 303, 306, 315).
- With the large parallel computer one could re-examine the very
accurate Hylleraas-CI method, for which the integrals with Gaussian
bases were solved, coded and used in studies on H
_{2}and H_{3}(244, 26, 276, 277, 310, 314, 341, 342, 369, 373) - Clearly MC and MD methods can not cope with true biological systems; the simplest biological cell today is too large a system for any MC or MD simulations, but on the contrary is only the starting point, the most simple system for biology. With this in mind Clementi started an effort in fluid dynamics, being this the first obvious area to explore (236, 237, 241, 242, 246, 251, 254, 275, 291, 297)
- The feasibility to consider molecules as electronic devices components was clearly foreseen [278, 279, 281, 299,312].
- From quantum chemistry, to Monte Carlo and Molecular Dynamics, to fluid dynamics: clearly there must be a flow, a link between these methodologies; to facilitate the progress from small system to lager one a new mentality is needed. This brings about the concept and the methodology of “global simulation” (243, 287, 370, 427), the concomitant need to create libraries of computer codes, written to use the global simulation methodology, where the output from a lover level code (and method) is the input for an higher level code (and method); therefore an assembly line to generate information. This required the largest team effort in Clementi scientific work leading to MOTECC -89, -90, -91, and the METECC -94. -95 a five years efforts (see publications from #321 to #338; from #347 to #364; from #376 to# 389; from #405 to #411; from# 421 to# 422).
- The enthusiastic acceptance of the DFT approximation in the computational chemistry community did suggest some critical evaluation; thus Clementi and Corongiu started a series of papers attempting to show that one can semi empirically obtain systematically high numerical accuracy, like or better than obtained with DFT, simply by semi-empirically correcting the integrals computed in either atomic or molecular Hartree-Fock functions (see papers from #430 to #437) or (and better) using short multi configuration, MC, functions, to take care of non-dynamic correlation. Note the MC approach was previously used by Clementi and Veillard for atomic systems (43) then generalized with the Complete Multi Configuration methodology (46) from which later the CAS SCF and related method have been derived.
- The inability for MC and/or MD to cope with large biological systems requires to look for alternative methodological approaches, like for example micro-dynamics, artificial intelligence, cellular automata. This view point leads to a proposal tentatively advanced in a recent paper (438).
- The HF-HL method is expanded into the Chemical Orbital method.
The computations with the ab inition HF-HL method yields very
reasonable binding and accurate dissociation energies with compact wave
functions (formed by linear expansion of relatively few determinants,
less than one thousand for the molecules thus far analyzed, namely
hydrides and homopolar diatomic [439-443], and a few unpublished
diatomic (CO, BF, NO
^{+}to complement the N_{2}study), three-atomic (H_{2}O and CH_{2}, and tetra-atomic C_{2}H_{2}). This re-visiting of early computational chemistry methods is complemented with an accurate Born-Oppenheimer full CI, Born-Oppenheimer study on the 140 excited state for H_{2}-above the ground state but below the H_{2}^{+}molecular ion- and on the short range inter-nuclear separation down to the united atom. This study suggest the inclusion of united atom terms into the orbital functional expression, thus the Chemical Orbitals. These explorations are prompted by the question on whether quantum chemistry has abandoned classical quantum models -explicitly designed for molecules- perhaps too soon, without fully exploring the implicit capabilities of the MO and AO traditional models.

**a) Published books **

E . Clementi, "Tables of Atomic Functions", IBM J. Res. and Dev. Supplement 9, 2 (1965).

E. Clementi and C. Roetti, "Roothaan-Hartree-Fock Wave functions. Basis Functions and Their Coefficients for Ground and Certain Excited States Neutral and Ionized Atoms, Z ≤ 54", Special Issue of Atomic Data and Nuclear Data Tables, Vol. 14, pp. 177-478, Academic Press (1974).

E. Clementi, "Determination of Liquid Water Structure, Coordination Numbers for Ions and Solvation for Biological Molecules", in Lecture Notes in Chemistry Vol. 2, pp 1-107, Springer-Verlag, Berlin, Heidelberg, New York, (1976).

E. Clementi, "Computational Aspects for Large Chemical Systems", Lecture Notes in Chemistry Vol.19, pp 1-184, Springer-Verlag, Berlin, Heidelberg, New York, (1980).

** b) Editor of books **

E. Clementi and R.H. Sarma, Eds., Adenine Press, N.Y., (1983). Structure and Dynamics: Nucleic Acids and Proteins.

E. Clementi, G. Corongiu, R.H. Sarma, M. Sarma, Eds., Adenine Press. N.Y. (1985). Structure and Dynamics of Nucleic Acids, Proteins and Membranes.

E. Clementi and S. Chin, Eds., Plenum Pub. Co., N.Y. (1986). Structure and Dynamics of Nucleic Acids, Proteins and Membranes.

E. Clementi and S. Chin, Eds., ESCOM Science Publishers, B.V., Leiden, The Netherlands, (1988). Biological and Artificial Intelligence Systems.

E. Clementi, Ed., ESCOM Publisher, Leiden (1989). Modern Techniques in Computational Chemistry : MOTECC-89.

E. Clementi, Ed., ESCOM Publisher, Leiden (1990), Modern Techniques in Computational Chemistry : MOTECC-90.

E. Clementi Ed., ESCOM Publishers, Leiden (1991), Modern Techniques in Computational Chemistry : MOTECC-91.

E. Clementi, Ed., STEF, Cagliari (1993). Methods and Techniques in Computational Chemistry, METECC-94, Volumes A, B, C.

E. Clementi and G. Corongiu, Eds, Stef, Cagliari, (1995). Methods and Techniques in Computational Chemistry, METECC-95.

** c) Papers**

- E. Clementi and M. Kasha, "Spin-Orbital Perturbation in Cyanine Dyes Absorbed on Surfaces Containing High-Z Atoms", J. Chem. Phys. 26, 956-957 (1957).
- E. Clementi and M. Kasha, "Spin-Orbital Interaction in N-heterocyclic Molecules: General Results in a Cylindrical Potential Approximation", J. Mol. Spect. 2, 297-307 (1958).
- K.S. Pitzer and E. Clementi, "Large Molecules in Carbon Vapor", J. Am. Chem. Soc. 81, 4477-4485 (1959).
- E. Clementi and K.S. Pitzer, "Low Excited States in C
_{2}", J. Chem. Phys. 32, 656-662 (1960). - E. Clementi, "Transition Probabilities for Low-Lying Electronic
States in C
_{2}", Astrophys. J. 132, 898-904 (1960). - E. Clementi, "Costanti Moleculari per Molecole Biatomiche Omonucleari. Nota 1. Distanza Internucleare d'equilibrio", Annali di Chimica 50, 548-555 (1960).
- E. Clementi, "Accurate Partition Functions in the Determination
of the C
_{2}Abundance", Astrophysical J. 133, 303-308 (1961). - E. Clementi, "On the
^{3}E_{1u}-^{1}A_{1g}Intercombination in Benzene", J. Mol. Spect. 6, 497- 508 (1961). - E. Clementi, "Ground State Wave Functions for Linear Molecules", J. Chem. Phys. 34, 1468-1469 (1961).
- E. Clementi, "Deformazione degli orbitali atomici 1s nella molecola di idrogeno", Gazz. Chim. Ital. 91, 725-727 (1961).
- E. Clementi, "Funzioni d'onda per lo stato fondamentale della
molecola C
_{2}", Gazz. Chim. Ital. 91, 717-724 (1961). - E. Clementi, "Funzioni d'onda per lo stato fondamentale della
molecola N
_{2}", Gazz. Chim. Ital. 91, 717-724 (1961). - E. Clementi, "Electronic States in the C
_{4}Molecule", J. Am. Chem. Soc. 83, 4501- 4505 (1961). - E. Clementi and A.D. McLean, "SCF-LCAO-MO Wave Functions for the Biflouride Ion", J. Chem. Phys. 36, 745-749 (1962).
- E. Clementi, "SCF-MO Wave Functions for the Hydrogen Fluoride Molecule", J. Chem. Phys. 36, 33-44 (1962).
- E. Clementi, "Ground State SCF-LCAO-MO Wave Function for the Carbonyl Sulfide Molecule", J. Chem. Phys. 36, 750-752 (1962).
- E. Clementi and A.D. McLean, "SCF-LCAO-MO Wave Function for
^{1}Σ_{g}^{+}Ground State of C_{3}", J. Chem. Phys. 36, 45-47 (1962). - E. Clementi and A.D. McLean, "A Computation on the Ground State
Wave Function for the C
_{2}N_{2}Molecule", J. Chem. Phys. 36, 563-564, (1962). - E. Clementi and H. Clementi, "Electron Distributions in Small Molecules" J. Chem. Phys. 36, 2824-2833 (1962).
- E. Clementi, C. C. J. Roothaan and M. Yoshimine, "Accurate Analytical Self- Consistent Field Functions for Atoms. II. Lowest Configurations of the Neutral First Row Atoms", Phys. Rev. 127, 1618-1620 (1962).
- E. Clementi, "Analytical Self-Consistent Field Functions for Positive Ions. I. Isoelectronic Series with 2 to 10 Electrons", J. Chem. Phys. 38, 996-1000 (1963).
- E. Clementi, "Analytical Self-Consistent Field Functions for Positive Ions. II. Isoelectronic Series with 11 to 18 Electrons", J. Chem. Phys. 38, 1001-1008 (1963).
- E. Clementi, "Correlation Energy for Atomic Systems", J. Chem. Phys. 38, 2248- 2256 (1963).
- E. Clementi and D. L. Raimondi, "Atomic Screening Constants from SCF Functions", J. Chem. Phys. 38, 2686-2689 (1963).
- E. Clementi, "Dissociation Energy Computations in Diatomic Molecules : An Example", J. Chem. Phys. 38, 2780-2782 (1963).
- E. Clementi, "Correlation Energy for Atomic Systems : II. Isoelectronic Series with 11 to 18 Electrons". J. Chem. Phys. 39, 175-179 (1963).
- E. Clementi and A. D. McLean, "Self-Consistent-Field
Wavefunctions for the NH
_{3}and NO_{2}^{+}Molecules". J. Chem. Phys. 39, 323-325 (1963). - E. Clementi, "Correlation Energy in the CH
_{4}Molecule", J. Chem. Phys. 39, 487-488 (1963). - L.C. Allen, E. Clementi and H.M. Gladney, "Pair Correlation Energies", Rev. Mod. Phys. 35, 465-473 (1963).
- E. Clementi, "Simple Basis Set for Molecular Wave Functions Containing First and Second Row Atoms", J. Chem. Phys. 40, 1944-1945 (1964).
- E. Clementi, "Approximate Relativistic Correction for 10-18 Electrons in Atoms", J. Mol. Spect. 12, 18-22 (1964).
- E. Clementi and A.D. McLean, "Atomic Negative Ions", Phys. Rev. 133, A419-A423 (1964).
- E. Clementi, A.D. McLean, D.L. Raimondi and M. Yoshimine, "Atomic Negative Ions. Second Period", Phys. Rev. 133, A1274-1279 (1964).
- H. Hartmann and E. Clementi, "Relativistic Correction for Analytic Hartree-Fock- Wave Functions" Phys. Rev. 133, A1295-A1299 (1964).
- E. Clementi, "Atomic Negative Ions : The Iron Series", Phys. Rev. 135, A980-A984 (1964).
- E. Clementi, "Analytical Self-Consistent Field Functions. III. Isoelectronic Series with 19 to 30 Electrons", J. Chem. Phys. 41, 295-302 (1964).
- E. Clementi, "Analytical Hartree-Fock Functions. IV. Isoelectronic Series for 31 to 36 Electrons and Conclusions", J. Chem. Phys. 41, 303-314 (1964).
- E. Clementi, "Ab-initio Computations in Atoms and Molecules", IBM J. Res. and Dev. 9, 2-19 (1965).
- E. Clementi, "Tables of Atomic Functions", IBM J. Res. and Dev. Supplement 9, 2 (1965).
- E. Clementi, "Correlation Energy in Atomic Systems. III. Configurations with 3d and 4s Electrons", J. Chem. Phys. 42, 2783-2787 (1965).
- D. R. Davis and E. Clementi, IBMOL: Computation of Wave Functions for Molecules of of General Geometry. An IBM 7090 Program Using the LCAO-MO-SCF Method. IBM Research Report December 1965.
- A. Veillard and E. Clementi, "IBMOL : Computation of Wave Functions for Molecules of General Geometry. Version 2", IBM Research Report August 1966.
- E. Clementi and A. Veillard, "Correlation Energy in Atomic Systems. IV. Degeneracy Effects", J. Chem. Phys. 44, 3050-3053 (1966).
- E. Clementi and D.R. Davis, "Barrier to Internal Rotation in Ethane", J. Chem. Phys. 45, 2593-2599 (1966).
- E. Clementi and D.R. Davis, "Electronic Structure of Large Molecular Systems", J. Comp. Phys. 1, 223-244 (1966).
- A. Veillard and E. Clementi, "Complete Multi-Configuration Self-Consistent Field Theory", Theor. Chim. Acta (Berl.) 7, 133-143 (1967).
- E. Clementi, "Study of Electronic Structure of Molecules. I. Molecular Wavefunctions and Their Analysis", J. Chem. Phys. 46, 3842-3850 (1967).
- E. Clementi, "Study of the Electronic Structure of Molecules. II.
Wavefunctions for the NH
_{3}+ HCl -> H_{4}Cl Reaction", J. Chem. Phys. 46, 3851-3880 (1967). - E. Clementi, H. Clementi and D.R. Davis, "Study of the Electronic Structure of Molecules. III. Pyrrole Ground-State Wavefunction", J. Chem. Phys. 46, 4725-4730 (1967).
- E. Clementi, "Study of the Electronic Structure of Molecules. IV. All-Electron SCF Wavefunction for the Ground State of Pyridine", J. Chem. Phys. 46, 4731-4736 (1967).
- E. Clementi, "Study of the Electronic Structure of Molecules. V. All-Electron SCF Wavefunction for the Ground State of Pyrazine", J. Chem. Phys. 46, 4737-4742 (1967).
- E. Clementi, "Study of the Electronic Structure of Molecules. VI.
Charge-Transfer Mechanism for the NH
_{3}+ HCl -> NH_{4}Cl Reaction", J. Chem. Phys. 47, 2323-2334 (1967). - E. Clementi, R. Matcha and A. Veillard, "Simple Basis Set for Molecular Wavefunctions Containing Third-Row Atoms", J. Chem. Phys. 47, 1865-1866 (1967).
- E. Clementi, D.L. Raimondi and W.P. Reinhardt, "Atomic Screening Constant from SCF Functions. II. Atoms with 37 to 86 Electrons", J. Chem. Phys. 47, 1300-1307 (1967).
- E. Clementi and J.N. Gayles, "Study of the Electronic Structure
of Molecules. VII. Inner and Outer Complex in the NH
_{4}Cl Formation from NH_{3}+ HCl", J. Chem. Phys. 47, 3837-3841 (1967). - E. Clementi, "Study of the Electronic Structure of Molecules.
VIII. All-Electron SCF Wavefunctions for Pyridine Positive Ion,
^{2}A_{2}", J. Chem. Phys. 47, 4485-4493 (1967). - E. Clementi, "Chemistry and Computers", Int. J. Quantum Chem. IS, 307-312 (1967).
- B. Roos, C. Salez, A. Veillard and E. Clementi, "A General Program for Calculation of Atomic SCF Orbitals by the Expansion Method", IBM Research Report RJ 518 (1968).
- E. Clementi, "Chemistry and Its Tools", Proceeding IBM Scientific Computing Symposium on Computers in Chemistry, 285-288 (1968).
- E. Clementi, "Electronic Structure in Aromatic Compounds," Chem. Rev. 68, 341- 373 (1968).
- R.G. Body, Donald S. McClure and E. Clementi, "SCF Wavefunctions
for the NH
_{3}Molecule. Potential-Energy Surface and Vibrational Force Constants", J. Chem. Phys. 49, 4916-4924 (1968). - A. Veillard and E. Clementi, "Correlation Energy in Atomic Systems. V. Degeneracy Effects for Second-Row Atoms", J. Chem. Phys. 49, 2415-2421 (1968).
- E. Clementi and D. Klint, "Study of Electronic Structure of Molecules. IV. Remarks on the Cyano Group", J. Chem. Phys. 50, 4899-4908 (1969).
- E. Clementi, J.M. Andre, M.C. Andre, D. Klint and D. Hahn, "Study of Electronic Structure of Molecules. X. Ground State for Adenine, Cytosine, Guanine and Thyamine", Acta Physica Hungaricae 27, 493-521 (1969).
- E. Clementi, "Study of Electronic Structure of Molecules. XI. Comments on Some Present Aspects and Tentative Extrapolations", Int. J. Quantum Chem. IIIS, 179-205 (1969).
- E. Clementi, W. Kraemer and C. Salez, "Correlation Energy in Atomic Systems. VI. Comments on the Radial Correlation Energy", J. Chem. Phys. 53, 125-128 (1970).
- E. Clementi, "Molecular Structures", Chapter 21 of "Computers and Their Role in the Physical Sciences", S. Fernbach, and A. Taub, Eds., Gordon and Breach, (1970), pp. 503-542.
- A. Rauk, L.C. Allen and E. Clementi, "Electronic Structure and Inversion Barrier of Ammonia", J. Chem. Phys. 52, 4133-4144 (1970).
- B. Bak, E. Clementi and R.N. Kortzeborn, "Structure, Vibrational Spectra, Dipole Moment, and Stability of Gaseous LiCN and LiNC", J. Chem. Phys. 52, 764-772 (1970).
- E. Clementi, "Electronic Structure in Molecules, Especially in Cyano Compounds", Chapter 1 of Chemistry of the Cyano Group, 3. Rappaport, Ed., John Wiley & Sons, pp. 1-65, (1970).
- E. Clementi, J. Mehl and W. Von Niessen, "Study of the Electronic Structure of Molecules. XII. Hydrogen Bridges in the Guanine-Cytosine Pair and in the Dimeric Form of Formic Acid", J. Chem. Phys. 54, 508-520 (1971).
- E. Clementi and W. von Niessen, "Study of the Electronic Structure of Molecules. XIII. Bond Energy Analysis for Ethane Molecule", J. Chem. Phys. 54, 521-529 (1971).
- E. Clementi, "Study of the Electronic Structure of Molecules. XIV. Point Charge Pertubation on Periodic Systems", J. Chem. Phys. 54, 2492-2498 (1971).
- E. Clementi, and J.W. Mehl, "IBM System/360. IBMOL-5 Program. General Information Manual", IBM Research Report RJ 853, (May 3, 1971).
- J. Mehl and E. Clementi, "IBM System/360. IBMOL-5 Program. System Manual", IBM Research Report - June 1971 (Reprinted as IBM Research Report, RJ 1244 7/2/73).
- J.W. Mehl and E. Clementi, "IBM System/360 IBMOL-5 Program, Quantum Mechanical Concepts and Algorithms" IBM Research Report RJ 883, (June 22, 1971).
- E. Clementi and J.W. Mehl, "IBM System/360. IBMOL-5 Program User's Guide", IBM Research Report RJ 889 - July 8, 1971.
- E. Clementi, "Development of Computing Methods with Particular Emphasis on Molecular Structure Calculations", Phys. of Elec. and Atomic Coll. VII ICPEAC, North-Holland, 399-426 (1971).
- E. Clementi and A. Routh, "Study or the Electronic Structure of Molecules. XV. Comments on the Molecular Orbital Valence State and on the Molecular Orbital Energies", Int. J. Quantum Chem., Vol. VI, 525-539 (1972).
- E. Clementi and H. Popkie, "Study of the Electronic Structure of Molecules. XVI. Analysis of the Formation or the Methane Molecule in the Hartree-Fock Model", J. Am. Chem. Soc. 94, 4057-4068 (1972).
- E. Clementi, "The Adjoined Basis Set". "In Select Topics in Molecular Physics", Verlag Chemie GmbH, 199-209 (1972).
- E. Clementi and H. Popkie "Study of the Electronic Structure of Molecules. XVII. Analysis of the Formation of the Acetylene, Ethylene and Ethane Molecules in the Hartree-Fock Model", J. Chem. Phys. 57, 4870-4883 (1972).
- E. Clementi and H. Popkie, "Study of the Structure of Molecular Complexes. I. Energy Surface of a Water Molecule in the Field of a Lithium Positive Ion", J. Chem. Phys. 57, 1077-1094 (1972).
- E. Clementi, "Computation of Large Molecules with the Hartree-Fock Model", Proc. Nat. Acad. Sci. USA 69, 2942-2944 (1972).
- E. Clementi, H. Kistenmacher and H. Popkie, "Study of the Electronic Structure of Molecules. XVIII : Interaction Between a Lithium Atom and a Cyano Group as an Example of a Polytopic Bond", J. Chem. Phys. 58, 2460-2466 (1973).
- E. Clementi, H. Kistenmacher and H. Popkie, "On the SCF-LCAO-MO and the SCF- Xa-SW Approximations : Computation of the Barrier to Internal Rotation for Ethane", J. Chem. Phys. 58, 4699-4700 (1973).
- H. Kistenmacher, H. Popkie and E. Clementi, "Study of the Structure of Molecular Complexes. II. Energy Surfaces for a Water Molecule in the Field of a Sodium or Potassium Cation", J. Chem. Phys. 58, 1689 (1973).
- H. Kistenmacher, H. Popkie and E. Clementi, "Study of the Structure of Molecular Complexes. III. Energy Surface of a Water Molecule in the field of a Fluorine or Chlorine Anion", J. Chem. Phys. 58, 5627-5638 (1973).
- H. Popkie, H. Kistenmacher and E. Clementi, "Study of the Structure of Molecular Complexes. IV. The Hartree-Fock Potential for the Water Dimer and its Application to the Liquid State", J. Chem. Phys. 59, 1325-1336 (1973).
- H. Kistenmacher, H. Popkie and E. Clementi, "Study of the
Structure of Molecular Complexes. V. Heat of Formation for the Li
^{+}, Na^{+}, K^{+}, F^{-}and Cl^{-}Ion Complexes with a Single Water Molecule", J. Chem. Phys. 59, 5842-5848 (1973). - E. Clementi and H. Popkie, "Study of the Electronic Structure of Molecules. Barrier to Internal Rotation in Polynucleotide Chains", Chem. Phys. Letters 20, 1-4 (1973).
- E. Clementi, "Reazioni Chimiche Simulate con il Calcolatore", Enciclopedia Della Scienza e Della Tecnica - Mandadori, 418-428 (1973).
- E. Clementi, "Comments on the Binding for the Benzene Molecule", IBM Research Journal, RJ 1471, (November 11, 1974).
- E. Clementi and J. Mehl, "Study of the Electronic Structure of Molecules. The Long Bottleneck", Jerusalem Symposia in Quantum Chemistry and Biochemistry, Vol. VI, Academic Press, 137-156 (1974).
- H. Kistenmacher, G.C. Lie, H. Popkie and E. Clementi, "Study of the Structure of Molecular Complexes. VI. Dimers and Small Clusters of Water Molecules in the Hartree-Fock Approximation", J. Chem. Phys. 61, 546-561 (1974).
- H. Kistenmacher, H. Popkie, E. Clementi and R.O. Watts, "Study of the Structure of Molecular Complexes. VII. Effect of Correlation Energy Corrections to the Hartree- Fock Water-Water Potential on Monte Carlo Simulations of Liquid Water", J. Chem. Phys. 60, 4455-4465 (1974).
- H. Kistenmacher, H. Popkie and E. Clementi, "Study of the
Structure of Molecular Complexes. VIII. Small Clusters of Water
Molecules Surrounding Li
^{+}, Na^{+}, K^{+}, F^{-}, and Cl^{-}Ions", J. Chem. Phys. 61, 799-815 (1974). - G.C. Lie and E. Clementi, "Study of the Electronic Structure of Molecules. XXII. Additional ab-initio Computations for the Barrier to Internal Rotation in Polynucleotide Chain", J. Chem. Phys. 60, 3005-3010 (1974).
- G.C. Lie and E. Clementi, "Study of the Electronic Structure of Molecules. XXI. Correlation Energy Corrections as a Functional of the Hartree-Fock Density and its Application to the Hydrides of the Second Row Atoms", J. Chem. Phys. 60, 1275- 1287 (1974).
- G.C. Lie and E. Clementi, "Study of the Electronic Structure of Molecules. XXII. Correlation Energy Corrections as a Functional of the Hartree-Fock Type Density and its Application to the Homonuclear Diatomic Molecules of the Second Row Atoms", J. Chem. Phys. 60, 1288 (1974).
- C. Roetti and E. Clementi, "Simple Basis Sets for Molecular Wavefunctions Containing Atoms from Z = 2 to Z = 54", J. Chem. Phys. 60, 4725-4729 (1974).
- C. Roetti and E. Clementi, "Analytical Hartree-Fock Wavefunctions for the Neutral Atoms from Helium to Xenon", J. Chem. Phys. 60, 3342-3342 (1974).
- E. Clementi and C. Roetti, "Roothaan-Hartree-Fock Wavefunctions. Basis Functions and Their Coefficients for Ground and Certain Excited States of Neutral and Ionized Atoms, Z ≤ 54", Special Issue of Atomic Data and Nuclear Data Tables, Vol. 14, pp. 177-478, Academic Press (1974).
- I.P. Batra, P.S. Bagus, E. Clementi and H. Seki, "Ab-initio Calculations for the Electronics Structure of Carbazole and Trinitrofluorenone", Theor. Chim. Acta 32, 279-293 (1974).
- R.O. Watts, E. Clementi and J. Fromm, "A Theoretical Study of the Lithium Fluoride Molecule in Water", J. Chem. Phys. 61, 2550-2555 (1974).
- C. Roetti and E. Clementi, "Analytical Hartree-Fock Functions for Positive Ions from Lithium to Xenon", J. Chem. Phys. 61, 2062-2063 (1974).
- E. Clementi, "Revision de la Computacion Mechanico-Quantica de Atomos y Moleculas", Special IBM Research Report, (August 1974), pp. 1-614.
- M.H. Whanghbo, V.H. Smith Jr., E. Clementi, G.H. Diercksen and V. von Niessen, "Hydrogen bonding and the Compton Profile of Water" J. Phys. B. 7, 427-430, (1974).
- J. Fromm, E. Clementi and R.O. Watts, "Coordination Number of the
Li
^{+}, F^{-}Ion Pair in Water", J. Chem. Phys. 62, 1388-1398 (1975). - G.C. Lie and E. Clementi, "Study of the Structure of Molecular Complexes. XII. Structure of Liquid Water Obtained by Monte Carlo Simulation with the Hartree-Fock Potential Corrected by Inclusion of Dispersion Forces", J. Chem. Phys. 62, 2195- 2199 (1975).
- E.R. Chan, E. Clementi, J.W. Kress and G.C. Lie, "Study of the Structure of Molecular Complexes. X. Dipole Moment Surface for the Lithium-Fluoride-Water Complex", J. Chem. Phys. 62, 2026-2028 (1975).
- J.W. Kress, E. Clementi, J.J. Kozak and M.E. Schwartz, "Study of
the Structure of Molecular Complexes. IX. The Hartree-Fock Energy
Surface for the H
_{2}O-Li-F Complex", J. Chem. Phys. 63, 3907-3928 (1975). - F. Cavallone and E. Clementi, "Electronic Structure of TTF-TCNQ Complex", J. Chem. Phys. 63, 4304-4307 (1975).
- W. C. Elmer, R.S. Mulliken, and E. Clementi “ Ab Initio SCF Computation onBenzene and Benzenium Ion Using a Large Contrated Gaussin Basis set”, J. Am. Chem. Soc. 98-2, 388-394 (1976).
- G.C. Lie, E. Clementi and M. Yoshimine, "Study of the Structure of Molecular Complexes. XIII. Structure of Liquid Water Obtained by Monte Carlo Simulations with a Configuration Interaction Potential", J. Chem. Phys. 64, 2314-2323 (1976).
- O. Matsuoka, E. Clementi and M. Yoshimine, "CI Study of the Water Dimer Potential Surface" J. Chem. Phys. 64, 1351-1361 (1976).
- G.C. Lie and E. Clementi, "Calculation of the Second Virial Coefficients for Water using a Recent ab-initio Potential", J. Chem. Phys. 64, 5308-5309 (1976).
- E. Clementi, "Rilevanza Pratica delle piu' Recenti Acquisizioni Teoriche per la Chimica", La Chimica e L'Industria, Anno 58, 421-427 (June 1976).
- E. Clementi, "Determination of Liquid Water Structure, Coordination Numbers for Ions and Solvation for Biological Molecules", in Lecture Notes in Chemistry Vol. 2, pp 1- 107, Springer-Verlag - Berlin, Heidelberg, New York, (1976).
- E. Clementi, "Representation of a Chemical System of Interacting Species : Ions and Biomolecules in Solution, As an Example", Bull. Soc. Chim. Belg. 85, (12), 969-975 (1976).
- E. Clementi and R. Barsotti, "Study of the Structure of Molecular Complexes. XIV. Coordination Numbers for Selected Ion Pairs Water", Theor. Chim. Acta (Berl.) 43, 101-120 (1976).
- P. Bosi, G. Zerbi and E. Clementi, "Dynamical Charge Transfer through Hydrogen Bonds: Hartree-Fock Calculations of Vibrational Properties of Formic Acid Monomer and Cyclic Dimer", J. Chem. Phys. 66, (8) 3376-3386 (1977).
- E. Clementi, F. Cavallone and R. Scordamaglia, "Analytical Potentials from ab-initio Computations for the Interaction Between Biomolecules. 1.Water with Amino Acids", J. Am. Chem. Soc. 99, 5531-5544 (1977).
- R. Scordamaglia, F. Cavallone and E. Clementi, "Analytical Potentials from ab-initio Computations for the Interaction Between Biomolecules. 2.Water with the Four Bases of DNA", J. Am. Chem. Soc. 99, 5545-5550 (1977).
- G. Bolis and E. Clementi, "Analytical Potentials form ab-initio Computations for the Interaction Between Biomolecules. 3. Reliability and Transferability of the Pair Potentials", J. Am. Chem. Soc. 99, 5530-5557 (1977).
- G. Giunchi, E. Clementi, M.E. Ruiz-Vizcaya and O. Novaro, "Restricted Hartree-Fock Calculations on the Interaction of an Olefine with a Titanium Compound", Chem. Phys. Letters 49, 8-12 (1977).
- E. Clementi, G. Ranghino and R. Scordamaglia, "Intermolecular Potentials : Interaction of Water with Lysozyme", Chem. Phys. Letters 49, 218 (1977).
- R. Pavani and E. Clementi, "Additional Hartree-Fock Roothaan Wavefunctions with 3d and 4d Electrons" J. Chem. Phys. 67, (7), 3403-3404 (1977).
- O. Matsuoka, C. Tosi and E. Clementi, "Conformational Studies on Polynucleotide Chains. I. Hartree-Fock Energies and Description of Nonbonded Interactions with Lennard-Jones Potentials", Biopolymers 17, 33-49 (1978).
- C. Tosi, E. Clementi and O. Matsuoka, "Conformation Studies on Polynucleotide Chains. II. Analysis of Steric Interactions and Derivation of Potential Functions for Internal Rotations", Biopolymers 17, 51-66 (1978).
- C. Tosi, E. Clementi and O. Matsuoka, "Conformation Studies on Polynucleotide Chains. III. Intramolecular Energy Maps and Comparison with Experiments", Biopolymers 17, 67-84 (1978).
- L. Carozzo, G. Corongiu, C. Petrongolo and E. Clementi, "Analytical Potentials from ab-initio Computations for the Interaction between Biomolecules. IV. Water with Glycine and Serine Zwitterions", J. Chem. Phys. 68, 787-793 (1978).
- O. Novaro, E. Blaisten-Barojas, E. Clementi, G. Giunchi and M.E. Ruiz-Vizcaya, "Theoretical Study on a Reaction Pathway of Ziegler-NattaType Catalysis", J. Chem. Phys. 68, 2337-2351 (1978).
- E. Clementi and R. Barsotti, "Study of the Structure of Molecular
Complexes. XVI. Coordination Numbers for Li
^{+}, Na^{+}, K^{+}, F^{-}and Cl^{-}in Water", Chem. Phys. Letters 59, 21-25 (1978). - G. Ranghino and E. Clementi, "Enzyme-Water Interaction in Solution and other Properties Related to Computed Net Charges", Gazz. Chim. Ital. 108, (5-6), 157-170 (1978).
- S. Romano and E. Clementi, "Monte Carlo Simulation of the Interaction between Solvent Water and Biomolecules : Glycine and the Corresponding Zwitterion", Gazz. Chim. Ital. 108, 319-328 (1978). See also Int. J. Quant. Chem. 14, 839-850 (1978).
- L. Gianolio, R. Pavani and E. Clementi, "A New Algorithms for Obtaining Contracted Basis Set from Gaussian Type Functions", Gazz. Chim. Ital. 108, 181-205 (1978).
- G. Corongiu and E. Clementi, "Intramolecular and Intermolecular Interactions for Deriving Chemical Formulae and for Simulate Complex Chemical Systems", Gazz. Chim. Ital. 108, 273-306 (1978).
- G. Bolis, M. Ragazzi, D. Salvaderi, D.R. Ferro and E. Clementi, "Preliminary Attempts to Follow the Enthalpy of an Enzymic Reaction by ab-initio Computations : The Catalytic Action of Papain", Gazz. Chim. Ital. 108, 425-443 (1978). See also Int. J. Quant. Chem. 14, 815-838 (1978).
- G. Corongiu and E. Clementi, "Interaction of Water with Diethylphosphate Ion", Gazz. Chim. Ital. 108, 687-691 (1978).
- E. Clementi and A. Sutera, "Gestione degli Effluenti Gassosi nell'Atmosfera", Informatica e Documentazione 4, 259-272 (1978).
- E. Clementi and G. Corongiu, "Study of the Structure of Molecular Complexes. XVI. Doubly Charged Cations Interacting with Water", J. Chem. Phys. 69, 4885-4887 (1978).
- M. Ragazzi, D. Ferro and E. Clementi, "Analytical Potentials from Ab-initio Computations for the Interaction between Biomolecules. V. Formyl-Thriglycil Amide and Water", J. Chem. Phys. 70, 1040-1050 (1979).
- G. Corongiu, E. Clementi, M. Dagnino and L. Paoloni, "Interaction of Water with 4- Hydroxy-Pyridine and 4-Pyridone", Chem. Phys. 40, 439-455 (1979).
- G. Corongiu, E. Clementi, E. Pretsch and W. Simon, "Ab-initio
Calculations of the Interaction of Ions with Neutral Ligands. I. Pair
Potentials for the Na
^{+}/ether, Na^{+}/thioether, and Na^{+}/amide Systems", J. Chem. Phys. 70, 1266-1274 (1979). - E. Clementi, G. Corongiu and F. Lelj, "Analytical Potentials from Ab-initio Computations for the Interaction between Bio-molecules. V. The Phosphate Group in Nucleic Acids", J. Chem. Phys. 70, 3726-3729 (1979).
- E. Clementi and G. Corongiu, "Interaction of Water with DNA Single-Helix in the A Conformation", Biopolymers 18, 2431-2450 (1979).
- E. Clementi and G. Corongiu, "Interaction of Water with DNA Single and Double Helix in the B Conformation", Int. J. Quant. Chem. 16, 897-915 (1979).
- E. Clementi and G. Corongiu, "Iso-energy Contour Maps for the Interaction of Water with DNA Double Helix in the B Conformation", Chem. Phys. Letters 60, 175-178 (1979).
- E. Clementi and G. Corongiu, "Interaction of Water with DNA Single and Double Helix in the A and B Conformations", Gazz. Chim. Ital. 109, 201-205 (1979).
- C. Tosi, E. Pescatori and E. Clementi, "Conformational Studies on Polynucleotide Chains. IV. Backbone Structure of Ribonucleic Acids", Biopolymers 18, 203-223 (1979).
- E. Clementi, G. Corongiu, B. Jonsson and S. Romano, "Comments on
the Enzymatic Reaction CO
_{2}+ H_{2}O in Carbonic Anhydrase", Gazz. Chim. Ital. 109, 669-681 (1979). - E. Clementi, G. Corongiu, B. Jonsson and S. Romano, "The Water Structure in the Active Cleft of Human Carbonic Anydrase B. A Monte Carlo Simulation", FEBS Letters 100, 313-317 (1979).
- E. Clementi, W. Kolos, G.C. Lie and G. Ranghino, "Non additivity of Interaction in Water Trimers", Int. Quant. Chem. 17, 377-398 (1980).
- E. Clementi, G. Corongiu, B. Jonsson and S. Romano, "Monte Carlo
Simulations of Water Clusters around Zn
^{+2}and Linear Zn^{+2}.CO_{2}Complex", J. Chem. Phys. 72, 260-263 (1980). - W. Kolos, G. Corongiu and E. Clementi, "Theoretical Study of Some Van der Waals Molecules", Inter. J. Quant. Chem. 17, 775-798 (1980).
- G. Corongiu, E. Clementi, E. Pretsch and W. Simon, "Ab-initio
Calculations of the Interaction of Ions with Neutral Ligands. Pair
Potentials for the Li
^{+}/ether, Li^{+}/thioether, Li^{+}/amide Systems", J. Chem. Phys. 72, 3096-3102 (1980). - E. Clementi and G. Corongiu, "A Theoretical Study on the Water Structure for Nucleic Acid Bases and Base Pairs in Solution at T = 300 K", J. Chem. Phys. 72, 3979-3992 (1980).
- E. Clementi, "Theoretical and Computational Chemistry of Complex Systems", K. Fukui and B. Pullman (Eds.), Horiz. of Quant. Chem., 267-279 (1980) D. Reidel Pub. Co.
- L. Gianolio and E. Clementi, "Well Balanced Minimal Basis Set for Molecular Computations with Second Atoms and Selected Ions", Gazz. Chim. Ital. 110, 179-182 (1980).
- E. Clementi, H. Kistenmacher, W. Kolos and S. Romano, "Non-Additivity in Water-ion-Water Interactions", Theor. Chim. Acta. 55, 257-266 (1980).
- S. Romano and E. Clementi, "Monte Carlo Simulation of Water Solvent with Biomolecules : Serine and Corresponding Zwitterion", Int. J. Quant. Chem. 17, 1007- 1029 (1980).
- W. Kolos, G. Ranghino, E. Clementi and O. Novaro, "Interaction of Methane Molecules", Int. J. Quant. Chem. 17, 429-448 (1980).
- E. Clementi, "Quatum Mechanical Calculations of Molecular Properties and Mulliken's Influence in Their Developments", J. Phys. Chem. 84, 2122-2134 (1980).
- E. Clementi, "Computational Aspects for Large Chemical Systems", Lecture Notes in Chemistry Vol.19, pg 1-184, Springer-Verlag, Berlin, Heidelberg, New York, (1980).
- E. Ortoleva, G. Castiglione and E. Clementi, "A Program to Introduce Local Symmetry in Ab-initio Computations of Molecules : IBMOL-7", Computer Phys. Comm. 19, 337-357 (1980).
- E. Clementi, "Water Structure in DNA Solutions and Conformational Transition Induced by Solvent Effects", in proceedings of NRCC Conference, ASILOMAR Jan. 6-Jan. 8, 1981.
- E. Clementi, G. Corongiu and G. Ranghino, "Analytical Potentials from ab-initio Computations for the Interaction between Biomolecules. VII. Polar Amino Acids and Conclusions", J. Chem. Phys. 74, 578-588 (1981).
- G. Corongiu and E. Clementi, "Simulations of the Solvent Structure for Macromolecules. I. Solvation of B-DNA Double Helix at T = 300 K", Biopolymers 20, 551-571 (1981).
- E. Clementi and G. Corongiu, "Simulation of the Solvent Structure
for Macromolecules. Solvation Model for B-DNA and Na
^{+}-B-DNA Double Helix at 300 K", Annals of the New York Academy of Sciences 367, 83-107 (1981). - E. Clementi, "Computer Simulations of Complex Chemical Systems : Solvation of DNA and Solvent Effects in Conformational Transitions", IBM J. Res. and Dev. 25, No 4, 315-326 (1981).
- E. Clementi and G. Corongiu, "Solvation of DNA at 300 K : Counter-ion Structure, Conformational Transitions and Base-pair Sequence Recognition. A Computer Experiment", Biomolecular Stereodynamics, Vol. I, R.H. Sarma Ed., Adenine Press, N.Y., pp. 209-260, (1981).
- G. Bolis and E. Clementi, "Methane in Aqueous Solution at 300 K", Chem. Phys. Letters 82, 147-152 (1981).
- G. Corongiu and E. Clementi, "Simulation of the Solvent Structure
for Macromolecules. II. Structure of Water Solvating of Na
^{+}-B-DNA at 300 K and a Model for Conformational Transitions Induced by Solvent Variations", Biopolymers 20, 2427-2483 (1981). - P. Habitz and E. Clementi, "Distribution of Matrix Elements for Wavefunction Computation of Large Molecular Systems", D. Reidel, Publishing Co., Holland, 157- 169 (1982).
- G. Bolis, G. Corongiu and E. Clementi, "Methanol in Water Solution at 300 K", Chem. Phys. Letters 86, 299-306 (1982).
- E.Clementi and G. Corongiu, "Simulation of Solvent Structure for
Macromolecules. III. Determination of the Na
^{+}Counter-ion Structure in B-DNA", Biopolymers 21, 763-777 (1982). - E.Clementi and G. Corongiu, "B-DNA's Structure Determination of Na+ Counter-ions at Different Humidities, Ionic Concentrations and Temperatures", Int. J. Quantum Chem. 52, 595-630 (1982).
- E. Clementi and G. Corongiu, "Charge Transfer in Nucleic Acids", Int. J. Quant. Chem. Symp. 9, 213-221 (1982).
- E. Clementi and G. Corongiu, "Geometrical Basis Set for Molecular Computations", Chem. Phys. Letters 90, 359-363 (1982).
- E. Clementi, G. Corongiu, M. Gratarola, P. Habitz, C. Lupo, P. Otto and D. Vercauteren, "Theoretical and Computational Chemistry of Complex Systems : Solvation of DNA and Proteins", Int. Quant. Chem. Symp. 16, 409-433 (1982).
- E. Clementi and G. Corongiu, "Theoretical and Computational Chemistry for Large Molecular Systems", Studies in Physical and Theoretical Chemistry, edited by N. Tanaka, H. Ohkaki and R. Tarnarnushi, 27, 397-431 (1982).
- C. A. Venanzi, H. Weinstein, G. Corongiu and E. Clementi, "The Solvent Effect in Enzyme-substrate Interaction: Models of Carboxypeptidase", Int. J. Quant. Chem. Symp. 9, 355-365 (1982).
- M. Welti, E. Pretsch, E. Clementi and W. Simon, "Interaction of Ca
_{2}^{+}and Mg_{2}^{+}with Ionophores Studies by using a Pair-Potential Model Based on ab-initio Calculations", Helv. Chim. Acta 65, 7, 1996-2007 (1982). - E. Clementi, "B-DNA's Structural Determination of Na
^{+}Counter-ions", edited by R. Carbo, Elsevier Press, (1982). - C. Lupo and E. Clementi, "Integrals Computation for Molecular Wavefunctions : Algorithms for the Introduction of Local Symmetry", IBM Research Report, POK-18, December 18, 1982.
- P. Habitz, P. Bagus, P. Siegbahn and E. Clementi, "Electronic Correlation Contribution to the Three-Body Potentials for Water Trimers", Int. J. Quant. Chem. 23, 1803-1806 (1983).
- G. Bolis, E. Clementi, D.H. Wertz, H.A. Scheraga and C. Tosi, "Interaction of Methane and Methanol with Water", J. Am. Chem. Soc. 105, 355-360 (1983).
- P. Otto, E. Clementi and J. Ladik, "The Electronic Structure of DNA Related Periodic Polymers", J. Chem. Phys. 78, 4547-4551 (1983).
- P. Habitz and E. Clementi, "A General Program to Compute Two Electron Repulsion Integrals", Comp. Phys. Comm. 29, 301-306 (1983).
- P. Habitz and E. Clementi, "A New Two-body Water-Water Potential", J. Phys. Chem. 87, 2815-2820 (1983).
- E. Clementi and G. Corongiu, "Structure Aggregates of Water and Li
^{+}, Na^{+}, K^{+}Counterions for Nucleic Acids in Solution", J. Biol. Phys. 11, 33-42 (1983). - E. Clementi and G. Corongiu, "Monte Carlo Study of Liquid Water With Two- and Three-Body ab-initio Potentials", Int. J. Quant. Chem. Symp. 10, 31-41 (1983).
- D.P. Vercauteren and E. Clementi, "Photoionization Spectra of B-DNA and Z-DNA", Int. J. Quant. Chem. Symp. 10, 11-30 (1983).
- G. Corongiu, S.L. Fornili and E. Clementi, "Hydration of Agarose Double Helix : A Monte Carlo Simulation", Int. J. Quant. Chem. Symp. 10, 277-291 (1983).
- S. Fornili, D.P. Vercauteren and E. Clementi, "Water Structure in the Gramicidin A Transmembrane Channel", Biochim. Biophys. Acta 771, 151-164 (1984). See also J. Biom. Struct. and Dynamics 1, 1281-1297 (1984). See also J. Mol. Catal. 23, 341-356 (1984).
- P. Habitz and E. Clementi, "Molecular Dynamic Study of Liquid Water with a New Quantum Mechanical Interaction Potential", IBM Research Report, POK-26, October 24, 1983.
- K.S. Kim, G. Corongiu and E. Clementi "Networks of Water Molecules in a Proflavine Deoxydinucleoside Phosphate Complex", J. Biom. Struct. and Dynam. 1, 263-285 (1983).
- E. Clementi, "Structure of Water and Counterions for Nucleic Acids in Solution", in Structure and Dynamics : Nucleic Acids and Proteins, pp. 321-364 E. Clementi and R.H. Sarma, Eds., Adenine Press, N.Y., (1983).
- E. Clementi, "Conceptual and Theoretical Background : Introduction to Part 1", in Stucture and Dynamics : Nucleic Acids and Proteins, pp. 1-3, E. Clementi and R. H. Sarma, Eds., Adenine Press, N.Y., (1983).
- G. Ranghino, E. Clementi and S. Romano, "Lysinium, Argininium, Glutamate, and Aspartate Ions in Water Solution", Biopolymers 22, 1449-1460 (1983).
- V. Carravetta and E. Clementi, "Water-Water Interaction Potential : An Approximation of the Electron Correlation Contribution by a Functional of the SCF Density Matrix", J. Chem. Phys. 81, 2646-2651 (1984).
- Laaksonen, G. Corongiu and E. Clementi, "Theoretical Modelling of Sodium Chloride and Related Systems. I. The Interaction Energies", Int. Quant. Chem. Symp. 18, 131-140 (1984).
- A. Laaksonen and E. Clementi, "Theoretical Modelling of Sodium Chloride and Related System Using Ab-Initio Potentials", Mol. Phys. 56, 495-524 (1985).
- K.S. Kim and E. Clementi, "Hydration in a Drug-Deoxydinucleoside Phosphate Complex : Monte Carlo Simulations", IBM Research Report POK-36 (March 1, 1984); IBM Research Report KGN-04 (August 30, 1984).
- K.S. Kim, D.P. Vercauteren, M. Welti, S.L. Fornili and E.
Clementi, "Interaction of Na
^{+}Ion with the Solvated Gramicidin A Transmembrane Channel", Croatica Chemica Acta 59, No. 2, 369-381 (1986). - E. Clementi, G. Corongiu, J. Detrich, S. Chin and L. Domingo, "Parallelism in Computational Chemistry : Hydrogen Bond Study in DNA Base Pair as an Example", Int. J. Quant. Chem. Symp. 18, 601-618 (1984).
- E. Clementi, G. Corongiu, J.H. Detrich, H. Khanmohammadbaigi, and S. Chin, L. Domingo, A. Laaksonen, H.L. Nguyen, "Parallelism in Computational Chemistry : Application in Quantum and Statistical Mechanics" in Structure and Dynamics of Nucleic Acids, Proteins and Membranes, E. Clementi, G. Corongiu, R.H. Sarma, M. Sarma, Eds., Adenine Press pp. 49-85 (1985); see also Physica 131B, 74 (1985).
- K.S. Kim, D.P. Vercauteren, M. Welti, S. Chin and E. Clementi,
"Interaction of K
^{+}ion with the Solvated Gramicidin A Transmembrane Channel", Biophys. 47, 327-335 (1985). - J.H. Detrich, G. Corongiu and E. Clementi, "Monte Carlo Liquid Water Simulation with Four-Body Interactions Included", Chem. Phys. Letters 112, 426-430 (1984).
- K.S. Kim and E. Clementi, "Hydration Analysis of the Intercalated Complex of Deoxydinucleoside Phosphate and Proflavin : Computer Simulations", J. Phys. Chem. 89, 3655-3663 (1985).
- K.S. Kim and E. Clementi, "Energetics and Pattern Analysis of Crystals of Proflavine Deoxydinucleoside Phosphate Complex", J. Am. Chem. Soc. 107, 227-234 (1985).
- P.K. Swaminathan, A. Laaksonen, G. Corongiu and E. Clementi, "Theoretical Modeling of NaCl in the Gas, Solid, and Liquid Phases : Possible Role of Many Body Forces", J. Chem. Phys. 84, 867-871 (1986).
- K.S. Kim and E. Clementi, "Energetics and Hydration Structure of a Solvated Gramicidin A Transmembrane Channel for K+ and Na+ Cations", J. Am. Chem. Soc. 107, 5504 (1985).
- H.L. Nguyen, H. Khanmohammadbaigi and E. Clementi, "A Parallel Molecular Dynamics Strategy", J. Comp. Chem. 6, 634-646 (1985).
- P.K. Swaminathan, D.P. Vercauteren, K.S. Kim, and E. Clementi, "Interaction of Phospholipids (Lysophosphatidyl) with Water and Sodium Cation", J. Biol. Phys. 14, 49-56 (1985).
- K.S. Kim, H.L. Nguyen, P.K. Swaminathan, and E. Clementi, "Na
^{+}and K^{+}Ion Transport through a Solvated Gramidicin A Transmembrane Channel Molecular Dynamics Studies Using Parallel Processors", J. Phys. Chem. 89, 2870-2876 (1985). - K.S. Kim and E. Clementi, "Hydration Structures and Energetics of Phospholipids", J. Comp. Chem. 8, 57-66 (1987).
- E. Clementi, G. Corongiu and J. Detrich, "Parallelism in Computations in Quantum and Statistical Mechanics", Comp. Phys. Comm. 37, 287-294 (1985).
- E. Clementi, "Lo Sviluppo Tecnologico negli Stati Uniti nel prossimo decennio", Fisica e Tecnologia, Vol. VII-N.3, 175-190, (1984).
- M. Wojick and E. Clementi, "Molecular Dynamics Simulation of a Liquid Water with Three Body Forces Included", J. Chem. Phys. 84 (10), 5970-5971 (1986).
- L. Domingo and E. Clementi, "Parallel Computation of the Migration of Seismic Data on the lCAP", IBM Research Report KGN-17 (January 17, 1985).
- E. Clementi and G. Corongiu, "Computer Simulation of Complex Chemical Systems" in "Physical Foundation of Protein and Nucleic Acid Functions", Advances in Biophysics, Vol. II. pp. 75-107 A. Wada, Ed., 1985, Japan Scientific Societies Press, Tokyo, Elsevier, Limerick 1985.
- E. Clementi, "Simulations of Complex Chemical Systems", Biomembranes, Volume of Methods of Enzymology, Academic Press, Inc. (1985).
- A. Carnevali, L. Domingo, and E. Clementi, "A Precompiler for Parallel Programs in lCAP Environment (LCAPAR) : User's Notes", IBM Research Report KGN-24 (March 12, 1985).
- R. Sonnenschein, A. Laaksonen, and E. Clementi, "The Treatment of Rotational Motion in Molecular Dynamics", J. Comp. Chem. 7, 645-647 (1986).
- G.C. Lie, G. Corongiu and E. Clementi, "Calculation of the Third Viriali Coefficients for Water Using Ab-Initio Two-body and Three-Body Potentials", J. Phys. Chem. 89, 4131 (1985).
- K.D. Gibson, S. Chin, M.R. Pincus, E. Clementi and H. Scheraga, "Parallelism in Conformational Energy Calculations of Proteins", Supercomputer Simulations in Chemistry, Lecture Notes in Chemistry, Vol. 44, pp. 198-213, M. Dupuis ed., Springer-Verlag (1986).
- E. Clementi and D. Logan, "Parallel Processing with the Loosely Coupled Array of Processors System", "Special Purpose Computers", B. Alder, Ed., Academic Press, 1988), pp. 135-182.
- G.C. Lie and E. Clementi, "Molecular Dynamics Simulation of Liquid Water With an Ab-Initio Flexible Water-Water Interaction Potential", Phys. Rev. 33, No.4, 2679- 2693 (1986).
- M. Wojcik, G. Corongiu, J. Detrich, M.M. Mansour, E. Clementi and G.C. Lie, "Parallel Computing from Fermion Systems to Hydrodynamics : Water as an Example", Supercomputer Simulations in Chemistry, Lecture Notes in Chemistry, Vol. 44, 224- 245, M. Dupuis, Ed., (1986).
- J.A. Sordo, M. Probst, G. Corongiu, S. Chin, and E. Clementi, "Ab-Initio Pair Potentials for the Interactions Between Aliphatic Aminoacids", J. Am. Chem. Soc. 109, 1702, (1987), "Non-Empirical Pair Potentials for the Interaction between Amino Acids", "Structure and Dynamics of Nucleic Acids, Proteins and Membranes", E. Clementi and S. Chin, Eds., Plenum Pub. Co., (1986).
- E. Clementi, S. Chin, D. Logan "Large Scale Computations On The Loosely Coupled Array of Processors" Supercomputer Simulations in Chemistry, Lecture Notes in Chemistry, Vol. 44, 130-164, M. Dupuis, Ed., (1986); see also "Supercomputers for Quantum Chemistry, Statistical Mechanics and Fluid Dynamics of Biological Systems", Israel J. of Chem. 27(2), 127-143, (1986).
- P.K. Swaminathan and E. Clementi "Theoretical Modeling of NaF : A New CI Potential Function and Diatomic Spectroscopic Constants", J. Phys. Chem. 91, 1020-1023 (1987).
- K.S. Kim, M. Dupuis, G.C. Lie and E. Clementi, "Revisiting Small Clusters of Water Molecules", Chem. Phys. Letters 131, 451-456 (1986).
- L. Hannon, G.C. Lie and E. Clementi, "Molecular Dynamics Simulation of Channel Flow", Phys. Letters A 119, 174-177 (1986).
- D.C. Rapaport and E. Clementi, "Eddy Formation In Obstructed Fluid Flow : A Molecular Dynamics Study", Phys. Rev. Letters 57, 695-698 (1986).
- M. Wojcik and E. Clementi, "Single Molecule Dynamics of Three Body Water", J. Chem. Phys. 85, 3544-4549 (1986).
- E. Clementi and J. Detrich, "Large Scale Parallel Computations on a Loosely Coupled Array of Processors", in "Experimental Parallel Computing Architectures", J.J. Dungaree, Ed., Elsevier, North Holland, pp., 141-176, (1986).
- M. Wojcik and E. Clementi, "Collective Dynamics in Three Body Water and Sound Dispersion", J. Chem. Phys. 85, 6085-6092 (1986).
- L. Hannon, G. Lie and E. Clementi, "Molecular Dynamics Simulation of Flow Past A Plate", Journal of Scientific Computing 1, 145-150 (1986).
- M. Mansour, A. Garcia, G. Lie and E. Clementi, "Fluctuating Hydrodynamics in Dilute Gas", Phys. Rev. Letters 58, 874-877 (1986).
- E. Clementi, G.C. Lie and L. Hannon, D.C. Rapaport, M. Wojcik, "Global Ab Initio Simulations : Study of A Liquid As An Example", in "Structure and Dynamics of Nucleic Acids, Proteins and Membranes", E. Clementi and S. Chin, Eds., 179-212 (1986).
- A. Largo-Cabrerizo and E. Clementi, "The Hylleraas-C1 Method in Molecular Calculations Two-Electron Integrals", J. Comp. Chem. 8, 1191-1198 (1987).
- E. Clementi, S. Chin, G. Corongiu, J. Detrich, M. Dupuis, D. Folsom, G.C. Lie, D. Logan, D. Meck and V. Sonnad with R. Caltabiano, A. Carnevali, L. Hannon, J. Helin, D.C. Rapaport, M. Russo and M. Wojcik, "Large-Scale Computations on A Scalar, Vector and Parallel "Supercomputer" and Global Ab Initio Simulations with a Study on Liquid Water as an Example", Parallel Computing 5, 13-44 (1987), Elsevier Science Publishers B.V. (North Holland).
- A.L. Garcia, M.M. Mansour, G.C. Lie and E. Clementi, "Numerical Integration of the Fluctuating Hydrodynamic Equations", J. Stat. Phys. 47, 209 (1987).
- E. Evans, G.C. Lie and E. Clementi, "The Laser Propeller: A Molecular Dynamics Simulation of Rotational Flow induced by a Right Circularly Polarized High Energy Infra-Red Laser Field", Chem. Phys. Letters 138, 149-154 (1987).
- E. Clementi, J. Detrich, S. Chin, G. Corongiu, D. Folsom, D. Logan, R. Caltabiano, A. Carnevali, J. Helin, M. Russo, A. Gnudi, and P. Palamidese, "Large Scale Computations on a Scalar, Vector and Parallel Supercomputer", Structures and Dynamics of Nucleic Acids, Proteins and Membranes, E. Clementi and S. Chin, Eds., Plenum Publishing Co. (1986).
- K. Refson, G.C. Lie and E. Clementi, "The Effect of Molecular Flexibility on Calculated Second Viral Coefficients", J. Chem. Phys. 87, 3634-3638 (1987).
- Chaire Fracqui Lecture Series G. Corongiu and E. Clementi, "Electronic Structure of Atoms" ; E. Clementi, R. Gomperts, and C. Urdaneta, "Two Electron Repulsion Integrals in Molecular Computations and Specifications on the use of a MO-SCF Computer Program" ; D. Logan and E. Clementi, "Quantum Monte Carlo Electronic Structure of Molecules. II.A More Accurate Representation ; E. Clementi, "Analytical Potentials from Ab-Initio Computations" ; G. Corongiu and E. Clementi, "Statistical Mechanics : Metropolis Monte Carlo Method" ; M. Wojcik and E. Clementi, "Micro- Systems and Statistics. II. Molecular Dynamics Simulations"; L. Hannon, E. Kestemont, G.C. Lie, M. Mareschal, D.C. Rapaport, S. Chin and E. Clementi, "Molecular Dynamics Models in Fluid Dynamics" ; M. Wojcik, G. Corongiu, J. Detrich, E. Clementi and G.C. Lie, "Water From Electrons to Fluid Dynamics" ; S.N. Kandadai, G.C. Lie and E. Clementi, "Ion Transport through Gramicidin A Transmembrane Channel" ; G. Corongiu and E. Clementi, "Simulations of the Solvent Structure Macromolecules : DNA" ; S. Chin, K.D. Gibson, M.R. Pincus, H.A. Scheraga and E. Clementi, "Parallel Computations of the Native Conformations of Proteins : Interferon" ; E. Clementi, S. Chin, D. Logan, and J. Detrich, "Large Scale Computations on the Loosely Array of Processors", IBM Research Report KGN-19 (November 10, 1986).
- M. Mareschal, E. Kestemont, F. Baras, E. Clementi and G. Nicolis, "Non equilibrium states by Molecular Dynamics : Transport coefficients in constrained fluids" Phys. Rev. A 35, 3883-3893 (1987).
- S. N. Kandadai and E. Clementi, "Molecular Dynamics Simulations of Biomolecules in Water", IBM Research Report, KGN-82 (November 14, 1986) Published in Structure & Dynamics of Nucleic Acids, Proteins and Membranes, 219-238, (1986), E. Clementi & S. Chin, Eds., Plenum Publishing Co.
- E. Clementi, D. Logan, V. Sonnad, Z. Christidis and A. Capotondi, "Solving Engineering Problems in Parallel with a Loosely Coupled Array of Processors", Computers in Mechanical Engineering, 42-47 (1986).
- M. Mansour, A. Garcia, G.C. Lie and E. Clementi, "Fluctuating Hydrodynamics Dilute Gas", The American Physical Society 58, 74-877 (1987).
- R. Gomperts and E. Clementi "Full Ab-Initio Modelling of the Interaction of Ions with the Gramicidin Transmembrane Channel", IBM Research Report, KGN-107, February 10, 1987.
- K. Hermansson, G.C. Lie and E. Clementi, "On Scaling in Molecular Dynamics Simulation", J. Comp. Chem. 9, 200-203 (1988).
- M. Evans, K.N. Swamy, G.C. Lie, and E. Clementi, "Computer Simulation of the Structural and Dynamical Properties of Spherical Top Molecules in the Liquid State of Matter", Molecular Simulation 1, 187-206 (1988).
- M. Evans, G.C. Lie and E. Clementi, "The Discovery and Classification of New Laboratory Frame Gross Correlation Functions", J. Mol. Liquids 39, 63-68 (1988).
- K.N. Swamy and E. Clementi, "Hydration Structure and the Dynamics of B-and-Z-DNA in the Presence of Counterions via Molecular Dynamics Simulations", Biopolymeres 26, 1901-1927 (1987).
- M. W. Evans, G.C. Lie and E. Clementi, "The Role of Molecular Linear Velocity in Dielectric and for Infrared Spectroscopy", Phys. Rev. A 37, 2548-2550 (1988).
- A. Largo-Cabrerizo, C. Urdaneta, G.C. Lie, and E. Clementi, "The Hylleraas-CI Integrals in Molecular Calculations. II : Three- and Four Electron Many Integrals", Int. J. Quantum Chem. 21, 677-692 (1987).
- K. Hermansson, G.C. Lie and E. Clementi, "Ab Initio Pair Potentials for the Ionic Lithium-Formate System", Theoretica Chimica Acta 74, 11-22 (1988).
- K. Hermansson, G.C. Lie, and E. Clementi, "Ab Initio Pair Potentials for the Interaction between a Water Molecule and a formate Ion", Theoretica Chimica Acta 74, 1-10 (1988).
- M. W. Evans, G.C. Lie, and E. Clementi, "The Molecular Dynamics of the Bromochlorofluoromethanes in a Right Circularly Polarised Field", Z. Pys. D-Atoms, Molecules, and Clusters 7, 397-403 (1988).
- M. W. Evans, G.C. Lie and E. Clementi, "The Effect of Circular Flow on Single Molecule Cross Mode Correlations in Liquid Water", Phys. Rev. A Vol., 37, 2551- 2556 (1988).
- M. W. Evans, K. Refson, S. Kandadai, G.C. Lie, E. Clementi, "The Effect of Internal Vibrations on the Time Correlations in Liquid Water", Phys. Rev. A 36(8), 3935-3942 (1987).
- M. W. Evans, G.C. Lie and E. Clementi, "Molecular Dynamics of Liquid Water in a Circularly Polarised External Field", J. Chem. Phys. 87, 6040-6045 (1987).
- M. W. Evans, G.C. Lie and E. Clementi, "Molecular Dynamics of Water in a Strong Electric Field : Discovery of Electric Field induced Translational Anisotropy", Phys. Rev. A 36, 226-231 (1987).
- M. W. Evans, G.C. Lie and E. Clementi, "Molecular Dynamics Computer Simulation of the Rod-Like Molecule Methyl Hexa-Trie-Yne: Comparison with DOI/Edwards and Frenkel/Magure Theories", J. Mol. Liquids 39, 1-24 (1988).
- E. Clementi, D. Logan, V. Sonnad, "Parallel Solution of Fundamental Algorithms Using a Loosely Coupled Array of Processors", in Numerical Algorithms for Modern Parallel Computer Architectures, Martin Schultz, Ed., Springer-Verlag, (1988), pp. 11-27.
- W.L. Luken and E. Clementi, "Animation of Scientific Engineering Computations", IBM Research Report, KGN-139, (June 17, 1987).
- W.L. Luken, N.Y. Liang , R. Caltabiano, E. Clementi, R.E. Bacon, J.M. Warren, and W. F. Beausoleil , "Application of Parallel Processing to Molecular Modelling Graphics", IBM Research Report, KGN-111, (March 18, 1987).
- M. W. Evans, G.C. Lie and E. Clementi, "Nonlinear Effects in the Molecular Dynamics of Water : Large Sample Computer Simulation of Rise and Fall Transients", Phys. Lett. A 130, 289-292 (1988).
- M. W. Evans, G.C. Lie and E. Clementi, "Molecular Dynamics Computer Simulation of Water from 10K to 1273K", J. Chem. Phys. 88, 5157-5165 (1988).
- A.L. Garcia, M. Mansour, G.C. Lie, M. Mareschal and E. Clementi, "Hydrodynamic Fluctuations in a Dilute Gas Under Shear", Phys. Rev. A 36, 4348-4355 (1987).
- C. Urdaneta, G. Corongiu, and E. Clementi, "Contraction Schemes for Geometrical Basis Sets", IBM Research Report, KGN-133, (Aug. 12, 1987).
- C. Urdaneta, A. Largo-Cabrerizo, J. Lievin, G. Lie and E. Clementi, "Gaussian Functions in Hyllerass-CI Calculations. I. Ground State Energies for H2, and HeH+ and H2+", J. Chem. Phys. 88, 2091-2093 (1988).
- H. Villar, M. Dupuis and E. Clementi, "Infrared and Raman Spectroscopy of Defects in Doped Polyacetylene : An Ab Initio Study", J. Chem. Phys. 88, 2859-2860 (1988).
- H. Villar, M. Dupuis and E. Clementi, "Ab Initio Study of Charged Polyenes as Charge Carrier Models in Conducting Polymers", Phys. Rev. B 37, 2520-2528 (1988).
- J. A. Sordo, S. Chin, and E. Clementi, "Ab Initio Pair Potentials for the Interactions between Amino Acids. II. Non Aliphatic Amino Acids", J. Am. Chem. Society 109, 1702-1708 (1987).
- M. Dupuis, H.O. Villar, and E. Clementi, "Quantum Mechanical Simulations of Polymers for Molecular Electronics and Photonics", Amer. Chem. Soc., ACS Symposium Series, 353, "Supercomputer Research in Chemistry and Chemical Engineering, Chapter 9, 146-161, K.F. Jensen, D.F. Truhlar, Eds., (1987).
- H.O. Villar, M. Dupuis, J.D. Watts, G.J.B. Hurst and E. Clementi, "Structure, Vibrational Spectra and IR Intensities of Polyenes from Ab Initio SCF Calculations", J. Chem. Phys. 88, 1003-1009 (1988).
- F. Sim, C.R.A. Catlow, M. Dupuis, J.D. Watts and E. Clementi, "Ab Initio SCF-MO Calculations on Inorganic Materials with the Inclusion of Long-Range Coulomb Effects: Alpha-Quartz and Defects", Amer. Chem. Soc., ACS Symposium Series, 353,"Supercomputer Research in Chemistry and Chemical Engineering”, Chapter 5, 70-80, K.F. Jensen, D.G. Truhlar, Eds.
- L. Leherte, G.C. Lie, K.N. Swany, E. Clementi, E.G. Derouane, J.M. Andre, "Determination of the Self-Diffusion Coefficient of Water in Ferrierite by Molecular Dynamics", Chem. Phys. Letters 145, 237-241 (1988).
- K.N. Swamy and E. Clementi, "Orientational and Rotational Velocity Correlation Functions for Water Hydrating B-and Z-DNA Double Helices", Biopolymeres 28, 1497-1504 (1989).
- G.J. B. Hurst, M. Dupuis and E. Clementi, "Ab Initio Analytic Polarizability First and Second Hyperpolarizabilities of Large Conjugated Organic Molecular : Applications to Polyenes from C4H6 to C22H24", J. Chem. Phys. 89, 385-395 (1988).
- E. Clementi, G.C. Lie, "New Horizons for Computational Chemistry : Global Simulation Approach", ACS Symposium Series 353, Chapter 14, 237-256, "Supercomputer Research in Chemistry and Chemical Engineering", K.F. Jensen, D.G. Truhlar, Eds. (1987).
- M. W. Evans, G.C. Lie and E. Clementi, "Symmetry Properties of Cross Correlation Functions in Molecular Liquids", J. Molecular Liquids 37, 231-247 (1988).
- M. Migliore, G. Corongiu, E. Clementi, and G. Lie "Monte Carlo Study of Free Energy of Hydration for Li+, Na+, K+, F- and Cl- with Ab Initio Potentials", J. Chem. Phys. 88, 7766-7771 (1988).
- G. Corongiu, J. Detrich and E. Clementi, "Study of Communication & Synchronization Overhead on the Loosely Coupled Array of Processors Systems", IBM Research Report, KGN-170, March 29 (1988).
- L. Hannon, G.C. Lie and E. Clementi, "Micro-Hydrodynamics", J. Stat. Phys. 51, 965-979 (1988).
- E. Clementi, G. Corongiu and P.K. Swaminathan, Erratum ; Accurate Theoretical Modeling of NaCl, J. Chem. Phys. 88, 6681 (1988).
- M. Re, W.L. Luken, S. Chin and E. Clementi, "Computer Graphics Tools for Chemistry and Engineering", IBM Research Report, KGN-172.
- E. Clementi, S. Chin, Z. Christidis, G. Corongiu, J. Detrich, M. Dupuis, D. Folsom, G. Hurst, G. Lie, D. Logan, J. Perez, M. Re, L. Rosenzweig, J. Saarinen, V. Sonnad and H. Villar, "Invited Papers Related to LCAP/3090 Presented by the Scientific Engineering Computations Department at the Third International Conference on Supercomputing", IBM Research Report, KGN-173, see also Proceedings of Third International Supercomputing Institute, Inc., St. Petersburg, Florida, 1988, Volume I, Pages 63-78, 121-129, 143-151 and 240-259 respectively.1. E. Clementi, "Global Simulations on Scalar, Vector and Parallel LCAP-Type supercomputers", See in addition, Phil. Trans. R. Soc. Lond., A326, 445-570 (1988), and see Scientific Applications of Multiprocessors, R.J. Elliott and C.A.R. Hoare, eds., Prentice Hall, International Series In Computer Science (1988), pp. 89-114.2. D. Logan, J. Saarinen and E. Clementi, "LCAP/3090-Genesis and Evolution of a Parallel Processing System". See also publ. # 320.3. M. Dupuis, H. Villar, G. Hurst and E. Clementi, "Quantum Supercomputer Simulations for Electronic Devices at the Molecular Level" 4. J. Perez, M. Re, S. Chin and E. Clementi, "Determination of Protein Three Dimensional Structure : Computations and Graphics on LCAP"5. E. Clementi, S. Chin, G. Corongiu, M. Dupuis, G.C. Lie and V. Sonnad, "Modern Computational Chemistry on Scalar, Vector and Parallel lCAP-Type Supercomputers".
- M. W. Evans, G.C. Lie and E. Clementi, "Molecular Dynamics Simulation of Liquid and Gaseous Hydrogen Selenide : Cross Correlation Functions", J. Chem. Phys. 89, 6399-6402 (1988).
- R. Gomperts and E. Clementi, "KGNMOL : Documentation and User's Guide Sequential and Parallel Versions", QCPEL#538, and IBM Research Report, KGN-118, June 17 (1988).
- J.A. Given and E. Clementi, "A Method of Generating Convection Patterns Using Molecular Dynamics", J. Chem. Phys. 90, 7376-7383 (1989).
- E. Clementi, S. Chin, G. Corongiu, J. Detrich, M. Dupuis, D. Folsom and G. Lie, D. Logan and V. Sonnad, "Supercomputing and Supercomputers : for Science and Engineering in General and for Chemistry and Biosciences in Particular", Biological and Artificial Intelligence Systems, E. Clementi and S. Chin, Eds., 319-424, ESCOM Science Publishers, B.V., Leiden, The Netherlands, (1988) and Int. J. of Quantum Chemistry, 35, 3-89 (1989), see also Spectroscopy of Inorganic Bioactivators. Theory and Applications-Chemistry, Physics, Biology and Medicine, T. Theophanides ,Ed., D. Reidel Publishing Co., Dordrecht (1989) pp. 1-112.
- M. Dupuis and E. Clementi, "Electronic Devices from Molecules : Overview, Prospects and Theoretical Chemistry", in Biological and Artificial Intelligence Systems, E. Clementi and S. Chin, Eds., 185-198, ESCOM Science Publishers, B.V., Leiden, The Netherlands (1988).
- G. Corongiu, M. Migliore and E. Clementi, "Hydration Free Energy for Li+ at Infinite Dilution with a 3-body ab-initio Potential", J. Chem. Phys. 90, 4629-4630 (1989).
- S. Chakravorty and E. Clementi, "A Soft Coulomb Hole for the Hartree Fock Model to Estimate Atomic Correlation Energies", Phys. Rev. A 39, 2290-2296 (1989).
- M. W. Evans, W. Luken, G.C. Lie and E. Clementi, "Molecular Dynamics Simulation of Direct Laboratory Frame Cross Correlations in Spherical, Plate-Like and Rod-Like Molecules", J. Chem. Phys. 88, 2685-2691 (1988).
- E. Clementi, "Attempting to Simulate Water as a Liquid and as a Solvent on Supercomputers", Spectroscopy of Biological Molecules New Advances, E.D. Schmid, F.W. Schneider, F. Siebert, Eds., 25-38, John Wiley & Sons, New York (1988).
- E. Clementi, S. Chin, G. Corongiu, J. Givens, J. Perez, P. Procacci and M. Re, "Supercomputer Simulations of the Interaction of Biomolecules in Solution", Proceedings of Symposium in Pure Mathematics, American Math. Society 50, 213-242 (1990).
- D.K. Bhattacharya, G.C. Lie and E. Clementi, "Molecular Dynamics Simulations of Non equilibrium Heat and Momentum Transport in very Dilute Gases, IBM Research Report, KGN-174.
- E. Clementi, D. Logan and J. Saarinen, "LCAP/3090 Parallel Processing for Large Scale Scientific and Engineering Problems", IBM Systems Journal 27, 475-509 (1988).
- M. W. Evans, G.C. Lie and E. Clementi, "Translational Anisotropy Induced by a Circularly Polarised Laser Field Applied to Liquid Water", J. Molecular Liquids 4, 285 (1989).
- L. Leherte, D.P. Vercauteren, E.G. Derouane, G.C. Lie, E. Clementi and J.M. Andre, "Effects of Long-Range Interactions in Zeolites-Like Systems : Dynamical Behavior of Water in Ferrierite from Molecular Dynamics Simulation", in Zeolites : Facts, Figures, Future, P.A. Jacobs& R.A. Van Santen, Eds., pps. 773-783, Elsevier Publishers B.V., Amsterdam (1989).
- A.K. Mohanty and E. Clementi, "Kinetically Balanced Geometric Gaussian Basis Set Calculations for Relativistic Many-Electron Atoms with Finite Nuclear Size", Chem. Phys. Letters 157, 348-352 (1989).
- D. Frye, G.C. Lie and E. Clementi, "Gaussian Functions in Hylleraas-CI Calculations. II. Potential Curves for the b3S+u and the e3S+u States of Hydrogen", J. Chem. Phys. 91, 2366-2368 (1989).
- E. Clementi, D.K. Bhattacharya, S. Chin, G. Corongiu, M. Dupuis, K. Dyall, D. Folsom, S. Foresti, S. Hassanzadeh, G.C. Lie, R. Lindh, B. Liu, D.R. Logan, P. Mougenot, P. Procacci, R. Scateni, D.J. Schneider, V. Sonnad, J.M. Tyler, D. Vanderveken and D.P. Vercauteren, "Invited Papers presented by the Scientific Engineering Computations department at the Santa Clara Fourth International Conference on Supercomputing", 1989.
- M. Dupuis, P. Mougenot, and E. Clementi, "Quantum Calculations for Electronic Devices", Proceedings of Workshop on Molecular Electronics -Science and Technology, February 19, 1989 - March 24, 1990, Hawaii.
- E. Clementi, "Computer Simulations of Hydrated Proteins", J. Mol. Liquids 42, 233- 239, (1989).
- D. Frye, G.C. Lie, and E. Clementi, "Gaussian Functions in Hylleraas-CI Calculations. III. Wave Functions for the c1S+g State of Hydrogen", J. Chem. Phys. 91, 2369-2372 (1989).
- E. Clementi, in the Chapter "Supercomputers for Chemical Research and Development", pp. 27-80, in Computer Applications in Chemical Research and Education, Josef Brandt and Ivar K. Ugi Eds., Verlag Gmbh, Heidelberg, Germany (1989).
- J.R. Flores, E. Clementi and V. Sonnad, "Solution of Atomic Hartree-Fock Equations with the P-Version of the Finite Element Method", J. Chem. Phys. 91, 7030-7038 (1989).
- J.R. Flores, E. Clementi and V. Sonnad, "A P-Version Finite Element Approach for Atomic Hartree-Fock Calculations", Chem. Phys. Letters 163, 198-201 (1989).
- U. Niesar, G. Corongiu, M-J. Huang, M. Dupuis and E. Clementi, "Preliminary Observations on A New Water-Water Potential", Int. J. Quantum Chem. : Quantum Chemistry Symp. 23, 421-443 (1989).
- M. Berry, D. Chen, P. Koss, D. Kuch, S. Lo, Y. Pang, R. Roloff, A. Sameh, E. Clementi, S. Chin, D. Schneider, G. Fox, P. Messina, D. Walker, C. Hsiung, J. Schwarzmeier, K. Lue, S. Orszag, F. Seidl, O. Johnson, R. Goodrum, J. Martin, "The Perfect Club Benchmarks : Toward Effective Performance Evaluation of Supercomputers", Int. J. Supercomputing Applications (1989).
- J.A. Sordo, T.L. Sordo, G.M. Fernandez, R. Gomperts, S. Chin and E. Clementi, "A Systematic Study on the Basis Set Superposition Error in the Calculation of Interaction Energies of Systems of Biological Interest", J. Chem. Phys. 90, 6361-6370 (1989).
- E. Clementi, "Introduction to MOTECC-89", Chapter 1, pp. 1-54 in MOTECC-89, E. Clementi, Editor, ESCOM Publisher, Leiden (1989).
- S.J. Chakravorty, G. Corongiu, J.R. Flores, V. Sonnad, E. Clementi, V. Carravetta, and L. Cacelli, "Independent Electron Models : Hartree-Fock for Many-Electron Atoms", Chapter 3, pp. 81-166 in MOTECC-89, E. Clementi, Editor, ESCOM Publisher, Leiden (1989).
- A. Mohanty and E. Clementi, "Kinetically Balanced Geometric Gaussian Basis Set Calculation s for Relativistic Many-Electron Atoms", Chapter 4, pp. 169-206 in MOTECC-89, E. Clementi, Editor, ESCOM Publisher, Leiden (1989).
- D. Frye, G.C. Lie, S.J. Chakravorty, A Presikorn and E. Clementi, "Hylleraas Configuration Interaction Method Using Gaussian Functions", Chapter in MOTECC- 89, E. Clementi, Editor, ESCOM Publisher, Leiden (1989).
- E. Clementi and G. Corongiu, "KGNMOL : A Program for Molecular Interactions", pp. 243-306 Chapter 6 in MOTECC-89, E. Clementi, Editor, ESCOM Publisher, Leiden (1989).
- E. Clementi, G. Corongiu, G. C. Lie, U. Niesar and P. Procacci, "Monte Carlo and Molecular Dynamics Simulations", Chapter 8, pp. 363-424 in MOTECC-89, E. Clementi, Editor, ESCOM Publisher, Leiden (1989).
- D.K. Bhattacharya, R. Panda, G.C. Lie and E. Clementi, "Micro-Hydrodynamics", Chapter 10, pp. 435-458 in MOTECC-89, E. Clementi, Editor, ESCOM Publisher, Leiden (1989).
- E. Clementi, S.J. Chakravorty, G. Corongiu, and V. Carravetta, "Electron Correlation Energy from Hartree-Fock-Type Densities", Chapter 15, pp. 589-614 in MOTECC-89, E. Clementi, Editor, ESCOM Publisher, Leiden (1989).
- E. Clementi "ATOMSCF from MOTECC-89", Chapter in MOTECC-89 Input/Output Documentation pp. 21-44 (Special Report, December (1989).
- E. Clement and S. Chin "Introduction to MOTECC-89 Input/Output Documentation", Chapter in MOTECC-89 Input/Output Documentation, pp. 1-20 (Special Report December 1989).
- E. Clementi "KGNMCYL from MOTECC-89", Chapter in MOTECC-89 Input/Output Documentation, pp. 341-350 (Special Report, December 1989).
- G. Corongiu, E. Clementi, "KGNMOL from MOTECC-89", Chapter in MOTECC-89 Input/Output Documentation pp. 77-214 (Special Report, December 1989).
- E. Clementi, "NSCATT from MOTECC-89", Chapter in MOTECC-89 Input/Output Documentation pp. 391-414 (Special Report, December 1989).
- D.K. Bhattacharya and E. Clementi, "MCRODY from MOTECC-89", Chapter in MOTECC-89 Input/Output Documentation pp. 415-430 (Special Report, December 1989).
- E. Clementi and Subhas J. Chakravorty, "ATOMSCF from MOTECC-89", Chapter in MOTECC-89 Input/Output Documentation Manual (Special Report, December 1989).
- A. Mohanty and E. Clementi "REATOM from MOTECC-89, Chapter in MOTECC-89 Input/Output Documentation Manual (Special Report, December 1989).
- D. Frye, G.C. Lie and E. Clementi "HYCOIN from MOTECC-89", Chapter in MOTECC-89 Input/Output Documentation Manual (Special Report, December 1989).
- G. Corongiu, E. Clementi, S. Chakravorty and P.L. Cristinziano "KGNMOL from MOTECC-89", Chapter in MOTECC-89 Input/Output Documentation Manual(Special Report, December 1989).
- E. Clementi, "Supercomputers and Supercomputing in Chemical Research and Development : The MOTECC Initiative, Part I, in "Intelligent Instruments & Computers" Vol. 7, No. 6, 246-282, November/December 1989 and Part II, in "Intelligent Instruments & Computers" Vol. 8, No. 1, 14-57, January/February 1990, published by Lawler Communications Co., Inc. and see also Theoretical Biochemistry & Molecular Biophysics, Volume 1 :DNA, Eds., D. Beveridge & R. Lavery, 59-116, Adenine Press (1990).
- A. Farazdel, M. Dupuis, E. Clementi and A. Aviram, "Electric-Field Induced Intramolecular Electron Transfer in Spiro Pi-Electron Systems and Their Suitability as Molecular Electronic Devices. A Theoretical Study", J. Am. Chem. Soc. 112, 4206- 4214 (1990).
- A. Preiskorn, G.C. Lie and E. Clementi, "Gaussian functions in Hylleraas-CI calculations. IV. Potential Curves for the e3·+u and the ·+u States of Hydrogen", J. Chem. Phys. 92, 4941-4955 (1990).
- D. Frye, A. Preiskorn, G.C. Lie and E. Clementi, "Gaussian Functions in Hylleraas-CI calculations. V. An accurate ab initio H3+ potential energy surface", J. Chem. Phys. 92, 4948-4955 (1990).
- A.K. Mohanty and E. Clementi, "Kinetically Balanced Geometric Gaussian Basis Sets for Relativistic Atoms, J. Chem. Phys. 93, 1829-1833 (1990).
- U. Niesar, G. Corongiu, E. Clementi, G.R. Kneller and D.K. Bhattachary "Molecular Dynamics Simulations of Liquid Water using the NCC ab inizio potential", J. Phys. Chem. 94, 7949-7956 (1990).
- E. Clementi and S. Chakravorty, "A Comparative Study of Density Functional Models to Estimate Molecular Atomization Energies", J. Chem. Phys. 93, 2591-2602 (1990).
- B.P. Feuston and E. Clementi, "Parallelization of the Car-Parinello Code", IBM Research Report, KNG-222 pp. 1-7, May 4 (1990).
- E. Clementi, "Introduction to MOTECC-90", Chapter 1, pp. 1-46, Modern Techniques in Computational Chemistry : MOTECC-90, E. Clementi, Editor, ESCOM Publisher, Leiden (1990).
- E. Clementi, S. Chakravorty, G. Corongiu and V. Sonnad, "Independent Electron Models : Hartree-Fock for Many-Electron Atoms", Chapter 2, pp. 47-140, in Modern Techniques in Computational Chemistry. : MOTECC-90, E. Clementi, Editor, ESCOM Publisher, Leiden (1990).
- A. Mohanty and E. Clementi, "Kinetically Balanced Geometric Gaussian Basis Set Calculations for Relativistic Many-Electron Atoms", Chapter 3,pp. 141-180, in Modern Techniques in Computational Chemistry : MOTECC-90, E. Clementi, Editor, ESCOM Publisher, Leiden (1990).
- D. Frye, A. Preiskorn, G.C. Lie and E. Clementi, "HYCOIN : Hylleraas Configuration Interaction Method Using Gaussian Functions", Chapter 5, pp. 235-276, in Modern Techniques in Computational Chemistry : MOTECC-90, E. Clementi, Editor, ESCOM Publisher, Leiden (1990).
- E. Clementi, G. Corongiu and S. Chakravorty, "KGNMOL : A Program for Large Molecules and Molecular Interactions", Chapter 7, pp. 343-434, in Modern Techniques in Computational Chemistry : MOTECC-90, E. Clementi, Editor ESCOM Publisher, Leiden (1990).
- A. Mohanty and E. Clementi, "Dirac-Fock Self-Consistent Field Calculations for Closed-Shell Molecules with Kinetic Balance and Finite Nuclear Size", Chapter 13, pp. 693-730, in Modern Techniques in Computational Chemistry : MOTECC-90, E. Clementi, Editor, ESCOM Publisher, Leiden (1990).
- E. Clementi, G. Corongiu, M. Aida, U. Niesar and G. Kneller, "Monte Carlo and Molecular Dynamics Simulations", Chapter 17, pp. 805-888, in Modern Techniques in Computational Chemistry : MOTECC-90, E. Clementi, Editor, ESCOM Publisher, Leiden (1990).
- D.K. Bhattacharya and E. Clementi, "Molecular Dynamics Simulations of Fluid Flows", Chapter 18, pp 889-918, in Modern Techniques in Computational Chemistry : MOTECC-90, E. Clementi, Editor, ESCOM Publisher, Leiden (1990).
- D.K. Bhattacharya and E. Clementi, "Brownian Dynamics Simulations of a Complex Fluid System", Chapter 19, pp 919-932, in Modern Techniques in Computational Chemistry : MOTECC-90, E. Clementi, Editor, ESCOM Publisher, Leiden (1990).
- R. Panda, V. Sonnad and E. Clementi, "Cellular Automata", Chapter 20, pp. 935-946, in Modern Techniques in Computational Chemistry : MOTECC-90, E. Clementi, Editor, ESCOM Publisher, Leiden (1990).
- E. Clementi, ATOMSCF from MOTECC-90, "Chapter in MOTECC-90 Input/Output Documentation" (Special Report, October 1990).
- M. Sekiya, T. Noro, K. Ohtsuki, F. Sasaki, A. Rizzo and E. Clementi, ATOMCI from MOTECC-90, "Chapter in MOTECC-90 Input/Output Documentation" (Special Report, October 1990).
- G. Corongiu, E. Clementi, O. Stradella, KGNMOL from MOTECC-90, "Chapter in MOTECC-90 Input/Output Documentation" (Special Report, October 1990).
- B. Feuston, E. Clementi, M. Parrinello, QMDCP from MOTECC-90, Chapter "MOTECC-90 Input/Output Documentation" (Special Report, October 1990).
- E. Clementi, KGNMCYL from MOTECC-90, Chapter in "MOTECC-90 Input/Output Documentation" (Special Report, October 1990).
- E. Clementi, NSCATT from MOTECC-90, Chapter in "MOTECC-90 Input/Output Documentation" (Special Report, October 1990).
- D. Bhattacharya and E. Clementi, MICRODY from MOTECC-90, Chapter in "MOTECC-90 Input/Output Documentation" (Special Report, October 1990).
- D. Bhattacharya and E. Clementi, BROWNIAN from MOTECC-90, "Chapter in "MOTECC-90 Input/Output Documentation" (Special Report, October 1990).
- M.W. Wong, G. Corongiu and E. Clementi, "Two-Electron Integral Evaluation for Uncontrated Geometrical-Type Gaussian Functions", J. Comp. Chem. 12, 215-219 (1991).
- A. Mohanty and E. Clementi, "Dirac-Fock Self-Consistent Field Calculations for Closed-Shell Molecules with Kinetic Balance and Finite Nuclear Size", Int. Quantum Chem. 39, 487-517 (1991).
- A. Rizzo, E. Clementi and M. Sekiya, "Correlation Energies in the Isoelectronic series of He, Li, Be and Ne ", Chem. Phys. Letters 177, 477-482 (1991).
- E. Clementi, "Thermodynamical Quantities from Quantum and Classical Mechanics", Pure and Applied Chemistry 63, 1327-1340 (1991).
- D. Frye, A. Preiskorn and E. Clementi, "The Hylleraas-CI Method in Molecular Calculations. III. Implementation and Numerical Verification of a Three-Electron Many- Center Theory", J. Comp. Chem. 12, 560-564 (1991).
- E. Clementi, G. Corongiu, D.K. Bhattacharya , B. Feuston, D. Frye, A. Preiskorn and A. Rizzo, "Selected Topics in Ab-Initio Computational Chemistry in Both Very Small and Very Large Chemical Systems", Chem. Rev. 91, 679-700 (1991).
- B. Feuston, W. Andreoni, E. Clementi and M. Parrinello, "Structure and Dynamics of Buckminsterfullerene (C60) : A first Principles Approach", Phys. Rev. Letters 44, 4056 (1991).
- K. Sagarik, G. Corongiu and E. Clementi, "Improved Ab-Initio pair Potentials for the Interaction Between Acid Bases and Water". J. Mol. Struct. (Theo. Chem.) 235, 355 (1991).
- A. Preiskorn, D. Frye and E. Clementi, "Gaussian Functions in Hylleraas-CI Calculations. VI. The First Excited State of H3+", J. Chem. Phys. 94, 7204-7207 (1991).
- B. Feuston, C. Lee and E. Clementi, "A New Exchange-Correlation Potential for Molecular Computations", IBM Research Report, KGN-268 (1991).
- E. Clementi, "Energy Density Functional Theory of Many-Electron Systems "By Eugene S. Kryachko and Eduardo V. Ludena, Book Review, J. Am. Chem. Soc. 113, 733 (1991).
- E. Clementi, "Introduction to MOTECC-91", Chapter 1, pp. 22, in MOTECC-91, E. Clementi Ed., ESCOM Publishers, Leiden (1991).
- E. Clementi, S.J. Chakravorty, G. Corongiu, J.R. Flores and V. Sonnad, "Independent Electron Models : Hartree-Fock for Many-Electron Atoms", Chapter 2, pp. 23-114, E. Clementi Ed., ESCOM Publishers, Leiden (1991).
- A.K. Mohanty, F.A.. Parpia and E. Clementi, "Kinetically Balanced Geometric Gaussian Basis Set Calculations for Relativistic Many-Electron Atoms" Chapter 4, pp. 167-210 in MOTECC-91, E. Clementi Ed., ESCOM Publishers, Leiden (1991).
- B. Feuston, C. Lee and E. Clementi "Quantum Molecular Dynamics with Gaussian Sets, Chapter 7, pp. 279-294, E. Clementi Ed., ESCOM Publishers, Leiden (1991).
- E. Clementi, G. Corongiu and D.G. Stradella "Molecular Interactions and Large Molecules with KGNMOL", Chapter 8, pp. 295-380, in MOTECC-91, E. Clementi Ed., ESCOM Publishers, Leiden (1991).
- A. Preiskorn, D. Frye, G.C. Lie and E. Clementi, "HYCOIN : Hylleraas Configuration Interaction Method Using Gaussian Functions" Chapter 13, pp. 535-598, MOTECC- 91, E. Clementi Ed., ESCOM Publishers, Leiden (1991).
- A. Mohanty, S. Panigrahy and E. Clementi "Dirac-Fock Self-Consistent Field Calculations for Closed Shell Molecules with Kinetic Balance and Finite Nuclear Size", Chapter 15, pp. 647-694, MOTECC-91, E. Clementi Ed., ESCOM Publishers, Leiden (1991).
- G. Corongiu, M. Aida, M.F. Pas and E. Clementi, "Molecular Dynamics Simulations with ab-initio Interaction Potentials, Chapter, 21, pp. 847-920 in MOTECC-91, E. Clementi Ed., ESCOM Publishers, Leiden (1991).
- D.K. Bhattacharya, W. Xue and E. Clementi, "Langevin Dynamics Simulations of Biomolecules", Chapter 22, pp. 921-938 in MOTECC-91, E. Clementi Ed., ESCOM Publishers, Leiden (1991).
- D.K. Bhattacharya, G.C. Lie and E. Clementi "Molecular Dynamics of Liquid Flows", Chapter 23, pp. 939-970 in MOTECC-91, E. Clementi Ed., ESCOM Publishers, Leiden (1991).
- D.K. Bhattacharya and E. Clementi "BROWNIAN DYNAMICS Simulations of Complex Fluid Systems" Chapter 24, pp. 971-990 in MOTECC-91, E. Clementi Ed., ESCOM Publishers, Leiden (1991).
- J. Vanhala and E. Clementi, "Protein Structure Prediction and Neural Networks, Chapter 25, pp. 991-1016 in MOTECC-91, E. Clementi Ed., ESCOM Publishers, Leiden (1991).
- R. Panda, V. Sonnad and E. Clementi "Cellular Automate", Chapter 26, pp. 1017-1030 in MOTECC-91, E. Clementi Ed., ESCOM Publishers, Leiden (1991).
- E. Clementi and S. Chin, G. Corongiu, J. Petrich, M. Dupuis, L.J. Evans, D. Folsom, D. Frye, G.C. Lie, D. Logan, D. Meck, V. Sonnad, "LCAP : Loosely Array of Processors Parallel Processing System", Chapter 33, pp. 1191-1226 in MOTECC-91, E. Clementi Ed., ESCOM, Leiden (1991).
- G. Corongiu and E. Clementi, "Comments on the Carbon Cluster C60 and on its Complexes with Alkaline Elements", Int. J. Quantum Chem. 42, 1185-1208 (1992).
- M. Aida, G. Corongiu and E. Clementi, "Ab-Initio Force Field for Simulations of Proteins and Nucleic Acids", Int. J. Quantum Chem. 42,1353-1582 (1992).
- E. Clementi, "Chemistry and Computers: On My Research Aims from the Preparatory Period until December 1990", Int. J. Quantum Chem. 42, 547-580 (1992).
- D. Bhattacharya, E. Clementi, W. Xue, "Stochastic Dynamic Simulation of a Protein", Int. J. Quant. Chem. 42, 1397-1408 (1992).
- H. Murakami, V. Sonnad and E. Clementi, "A Three-Dimensional Finite Element Approach Towards Molecular SCF Computations", Int. J. Quant. Chem. 42, 785-818 (1992).
- G. Corongiu and E. Clementi, "Molecular Dynamics Simulations with the NCC Potential: Static Properties", J. Chem. Phys. 97, 2030-2038 (1992 Corongiu and E. Clementi : Errata, J. Chem. Phys. 97, 8818 (1992).
- F. Parak, H. Hartmann, M. Schmidt, G. Corongiu, and E. Clementi, "The Hydration Shell of Myoglobin", Eur. Biophys. J. 21, 313-320 (1992).
- L. Pisani, J.M. Andre, M.C. Andre, and E. Clementi, "Study of Relativistic Effects in Atoms and Molecules by the Kinetically balanced LCAO Approach. I. Ground State of Hydrogen and of Hydrogenoid Atoms in Slater and Gaussian Basis Functions", J. Chem. Education 70, 894-901 (1993).
- O. Matsuoka, L. Pisani, and E. Clementi, "All-electron Dirac-Fock-Roothaan Calculation on Lead Oxide", Chem. Phys. Letters 202, 13 (1993).
- G. Corongiu and E. Clementi, "Solvated Water Molecules and Hydrogen Bridged Network in Liquid Water" , J. Chem. Phys. 98, 2241-2249 (1993).
- G. Corongiu and E. Clementi, "Molecular Dynamics Simulations with a Flexible and Polarizable Potential : Density of States for Liquid Water at Different Temperatures", J. Chem. Phys. 98, 4984-4990 (1993).
- E. Clementi, G. Corongiu, D. Estrin, E. Hollauer, O.G. Stradella, "Time Scales and Other Problems in Linking Simulations of Simple Chemical Systems to more Complex Ones". Int. J. Quantum Chem. 45, 511-544 (1993).
- O. Stradella, G. Corongiu and E. Clementi, "Techniques for the Compression of Sequences of Integer Numbers and Real Numbers with Fixed Absolute Precision" 14, 673-679 (1993).
- E. Clementi, G. Corongiu and F. Sciortino, "The Liquid and Solid Phases of Water: An Extensive Molecular Dynamics Simulation with the Ab-initio NCC Potential", J. Mol. Struct. 296, 205-213 (1993).
- G. Corongiu and E. Clementi, "Liquid Water: Density of States of Solvated Water Molecules with Specific Coordination", Chem. Phys. Letters 214, 367-372 (1993).
- E. Clementi, G. Corongiu, G. Murgia, G. Paddeu, L. Paglieri, and L. Pisani, "Independent Electron Models: Hartree-Fock and Dirac-Fock for Many-Electron Atoms", in Methods and techniques in Computational Chemistry, METECC-94, Vol. A, E. Clementi, Ed., STEF, Cagliari (1993), pages 1-131.
- A. Preiskorn and E. Clementi, "Integrals for the Hylleraas Configuration Interaction Method Using Gaussian Functions", in Methods and Techniques in Computational Chemistry, METECC-94, Vol. A, E. Clementi, Ed., STEF, Cagliari (1993), pages 275- 336.
- L. Pisani and E. Clementi, "Dirac-Fock Self-Consistent Field Calculations for Closed Shell Molecules with Kinetic Balance", in Methods and techniques in Computational Chemistry, METECC-94, Vol. A, E. Clementi, Ed., STEF, Cagliari (1993), pages 345-360.
- E. Clementi and D.W.M. Hofmann, "Coulomb-Hole-Hartree-Fock Functional",in Methods and techniques in Computational Chemistry, METECC-94, Vol. B,E. Clementi, Ed., STEF, Cagliari (1993), pages 1-22.
- E. Hollauer, D. W. M. Hofmann and E. Clementi, " Symmetry in Molecole", in Methods and techniques in Computational Chemistry, METECC-94, Vol. B, E Clementi, Ed., STEF, Cagliari (1993), pages 131-153.
- D.P. Vercauteren, G. Paddeu, D.J. Vanderveken, G. Baudoux, M. Dory, and E. Clementi, "Interactive Molecular Graphics and Data Visualization for Computational Chemistry", in Methods and techniques in Computational Chemistry, METECC-94, Vol. B, E. Clementi, Ed., STEF, Cagliari (1993), pages 481-539.
- D.A. Estrin, G. Corongiu, and E. Clementi, "Structure and Dynamics of Molecular Systems With Density Functional Theory", in Methods and Techniques in Computational Chemistry, METECC-94, Vol. B, E. Clementi, Ed., STEF, Cagliari (1993), pages 541-566.
- L. Pisani and E. Clementi, "Relativistic Effects on Sixth Group Hydrides". J. Chem. Phys. 101, 3079 (1994).
- L. Pisani and E. Clementi, "Relativistic Dirac-Fock Calculations for Closed-Shell Molecules", J. Comp. Chem. 15, 466 (1994).
- E. Clementi and D.W. Hofmann, "Coulomb-Hartree-Fock Functional", Int. J. Quant. Chem. 52, 849, 1994.
- G. Corongiu and E. Clementi, "Simulated Water Structure", J. Am. Chem. Soc. Books, A. Kramer and D. Truhlar, Eds, 1994.
- E. Clementi and G. Corongiu, "Water Structure From Computational Chemistry", Nato Proceedings, G. Wipff, Ed., Kluwer Academic Publishers,1994.
- G. Suzzi-Valli, R. Orrù, E. Clementi, A. Laganà, and S. Crocchianti, "Rate Coefficients for the N+O2 reaction Computed on Ab Initio Potential Energy Surface". J. Chem. Phys. 102, 2825, 1995.
- L. De Windt, D. W. M. Hofmann, L. Pisani and E. Clementi, "Extension of the Coulomb-Hole-Fock Theory to Molecules". Int. J. Quant. Chem. 53, 131 (1995).
- E. Clementi, and D.W. Hofmann, "Coulomb-Hartree-Fock Functional for Molecular Systems", Theo. Chem. 330, 17, 1995.
- L. Pisani and E. Clementi, "Relativistic Effects on Sixth Group monoydrides ". J. Chem. Phys. 103, 9321 (1995).
- E. Clementi and G. Corongiu, in "Methods and Techniques in Computational Chemistry, METECC-95",Computational Chemistry: The Correlation Energy and the Global Simulations. E. Clementi and G. Corongiu, Eds, Stef, Cagliari, 1995.
- E. Clementi and G. Corongiu, Editors, "Methods and Techniques in Computational Chemistry, METECC-95", Stef, Cagliari, 1995. 600 pages
- L. Pisani, L. De Windt, and E. Clementi, "Comments on the topic: Computation of Large Molecules," Int. J. Quant. Chem. 58, 219, 1996.
- E. Clementi and G. Corongiu, in "Molecular Modelling in the Oil and Gas Sciences", From Atoms to Large Chemical Systems with Computational Chemistry. H. Toulhoat , Ed, Editions Technip, Paris, 1996.
- D.A. Estrin, L. Paglieri, G. Corongiu, and E. Clementi, "On small clusters of water molecules using Density Functional Theory". J. Phys. Chem. 100, 8701 (1996).
- E. Clementi, G. Corongiu, D. Estrin, G. Murgia, L. Paglieri, G. Suzzi Valli, J. Watts, "Revisiting the Potential Energy Surface for H3N...HCl: an Ab Initio and Density Functional Theory Investigation, Int. J. Quantum Chem. 59, 119 (1996).
- E. Clementi and G. Corongiu, "Comments on Computational Chemistry, in General and Quantum Chemistry, in Particular", in New Methods in Quantum Chemistry, C. A. Tsipis, V. S. Popov, D. R. Herschbach, and J. S. Avery, Eds, Kluwer Academic Publishers, Boston, 1996.
- E. Clementi and G. Corongiu, in "Theoretical Treatments of Hydrogen Bonding", D. Hadzi, Ed. pag. 268 (1997), Computational Experiments on Hydrogen Bonded Systems: From Gas Phase to Solutions (1977).
- E. Clementi, in "Theoretical Treatments of Hydrogen Bonding", D. Hadzi,Ed., pag. 292 (1997)
- E. Clementi and G. Corongiu, "Note on the Atomic Correlation Energy "Int. J. Quantum Chem. 62, 572 (1997).
- E. Clementi and G. Corongiu, "Molecular correlation energy with the HF-CC method", Chem. Phys. Letters 282, 335 (1998).
- E. Clementi and G. Corongiu, "Early Parallelism with the lCAP Systems ", Parallel Computing 25, 1583 (1999).
- E. Clementi and G. Corongiu "Extension of the HF-CC Method to Weak and Very Weak Interactions", Teo. Chem. 493, 1 (1999).
- E. Clementi and G. Corongiu, "Decomposition of correlation energy into atomic, covalent and van der Waals components." J. Mol. Structure.(Theochem) 543, 39 (2001)
- E. Clementi and G. Corongiu, "Van der Waals Energies of Helium, Neon and Argon with Naphtalene." J. Phys. Chem. A, 105, 10379 (2001).
- Clementi and G. Corongiu, The HF-CC model for Atoms and Molecules. Int. J. Quantum Chem. 90, 1295 (2002).
- E. Clementi and G. Corongiu, “The Origin of the Molecular Atomization Energy Explained with the HF and HF-CC Models.”, in Fundamental Aspects in Quantum Chemistry, E.S. Kryachko and E.J. Brandas, Eds., Kluwer Academic Publisher, Dordrecht, The Netherlands (2003), pp 601.
- E. Clementi and G. Corongiu, “Comments on Computational Chemistry: from Diatomic Molecules to Large Biochemical Systems.” Int. J. Quantum Chem. 105, 709, 2005
- Clementi, E. and Corongiu, G., Merging two traditional methods: the Hartree-Fock and the Heitler-London and adding density functional correlation corrections. Theor. Chem. Acc. 2007, 118, 453.
- E. Clementi and G. Corongiu The Hartree-Fock-Heitler-London Method with applications to First and Second Row Diatomic Hydrides and Homopolar molecules and Adding Density Functional Correlation Corrections. AIP Conf. Proc. 963, 171 (2007).
- E. Clementi and G. Corongiu. From Atomic and Molecular Orbitals to Chemical Orbitals. Int. J. Quantum Chem. 108, 1758-1771 (2008)
- E. Clementi and G. Corongiu From Atomic and Molecular Orbitals to Chemical Orbitals Xuaxue Tongbao (in chineese), 71, 563-600 (2008)
- E. Clementi and G. Corongiu. From Hartree-Fock and Heitler-London to Chemical Orbitals Theochem, 123, 209-235 (2009)
- E. Clementi and G. Corongiu. The Hartree-Fock-Heitler-London and the Chemical Orbitals method: theory and computational verification. AIP Conf. Proc. 1102, 3-51 (2009).
- G. Corongiu and E. Clementi. Energy and density analyses of the H
_{2}molecule from the united atom to dissociation: the^{1}Σ_{g}states. J. Chem. Phys. 131, 034301 (2009). - G. Corongiu and E. Clementi. Energy and density analyses of the
^{1}Σ_{u}states in the H_{2}molecule from the united atom to dissociation. J. Phys. Chem. 113, 14791 (2009). - G. Corongiu and E. Clementi. Energy and density analysis of the H
_{2}molecule from the united atom to dissociation: The^{3}Σ_{g}and^{3}Σ_{u}states. J. Chem. Phys. 131, 184306 (2009).

M. Aida, L.C. Allen, J. M. Andre, M.C. Andre, W. Andreoni, A. Aviram, P. Bagus, B. Bak, F. Baras, R. Barsotti, I.P. Batra, D. K. Bhattacharya, E. Blaisten-Barojas, R.G. Body, G. Bolis, P. Bosi, R. Caltabiano, A. Carnevali, L. Carozzo, V. Carravetta, G. Castiglione, C.R.A. Catlow, F. Cavallone, S. Chakravorty, E.R. Chan, S. Chin, Z. Christidis, G. Corongiu, S. Crocchianti, M. Dagnino, D.R. Davies, L. De Windt, E.G. Derouane, J.H. Detrich, G. H. Diercksen, L. Domingo, M. Dupuis, W. C. Elmer, D. Estrin, M. Evans, A. Farazdel, G.M. Fernandez, D. Ferro, B. Feuston, J. Flores, D. Folsom, S. L. Fornili, J. Fromm, D. Frye, A. Garcia, J. N. Gayles, L. Gianolio, K.D. Gibson, G. Giunchi, J. A. Given, A. Gnudi, R. Gomperts, M. Gratarola, P. Habitz, D. Hahn, L. Hannon, H. Hartmann, J. Helin, K. Hermansson, D. W. M. Hofmann, E. Hollauer, J. Huang, G.J.B. Hurst, B. Jonsson, S. N. Kandadai, E. Kestemont, H. Khanmohammadbaigi, K. S. Kim, H. Kistenmacher, D. Klint, G.R. Kneller, J.W. Kress, W. Kolos, R.N. Kortzeborn, J.J. Kozak, W. Kraemer, E.R. Kress, A. Laaksonen, J. Ladik, A. Lagana, A. Largo-Cabrerizo, L. Leherte, F. Lelj, G. C. Lie, D. Logan, W. L. Luken, C. Lupo, M. M. Mansour, M. Mareschal, R. Matcha , O. Matsuoka, S. S. McClure, A. D. McLean, D. Meck, J. Mehl, M. Migliore , A. K. Mohanty, R. S. Mulliken, H. Murakami, H.L. Nguyen, G. Nicolis, U. Niesar, O. Novaro, E. Ortoleva, P. Otto, R. Orrù, L. Paglieri, P. Palamidese, R. Panda, L. Paoloni, F. Parak, F. Parpia, M. Parrinello, R. Pavani, J. Perez, E. Pescatori, C. Petrongolo, M.R. Pincus, L. Pisani , H. Popkie, A. Preiskorn, E. Pretsch, M. Probst, P. Procacci, D. L. Raimondi, M. Ragazzi, G. Ranghino, D. C. Rapaport, A. Rauk, M. Re, K. Refson, W. P. Reinhardt, A. Rizzo, C. Roetti, S. Romano, B. Roos, C. C. J. Roothaan, A. Routh, M.E. Ruiz-Vizcaya, M. Russo, J. Saarinen, K. Sagarik, C. Salez, D. Salvaderi, H. Scheraga, M.E. Schwartz, F. Sciortino, R. Scordamaglia, H. Seki, M. Sekiya, P. Siegbahn, F. Sim, W. Simon, V. H. Smith, J. R. Sonenschein, V. Sonnad, A. Sordo, T. Sordo, O. Strabella, A. Sutera, G. Suzzi-Valli, P. K. Swaminathan, K. N. Swamy, C. Tosi, C. Urdaneta, A. Veillard, C. A. Venanzi, D. Vercauteren, H. Villar, W. von Niessen, M. Yoshimine, J. D. Watts, R. O. Watts, H. Weinstein, M. Welti, D.H. Wertz, M.H. Whanghbo, M. Wojick, M.W. Wong, W. Xue, G. Zerbi