E. Clementi

发表

CI study of the water dimer potential surface

O. Matsuoka, E. Clementi, M. Yoshimine, 1976 .

Parallelism in Conformational Energy Calculations on Proteins

M. Pincus, H. Scheraga, E. Clementi, 1986 .

A parallel molecular dynamics strategy

E. Clementi, E. Clementi, H. L. Nguyen, 1985 .

Protein Structure Prediction and Neural Networks

K. Kaski, E. Clementi, J. Vanhala, 1992 .

Electric-field induced intramolecular electron transfer in spiro .pi.-electron systems and their suitability as molecular electronic devices. A theoretical study

E. Clementi, A. Aviram, M. Dupuis, 1990 .

Electronic structure of large molecular systems

E. Clementi, D. Davis, E Clementi, 1966 .

Molecular dynamics of the bromochlorofluoromethanes in a right circularly polarized field

E. Clementi, M. W. Evans, G. Lie, 1988 .

Structure and Dynamics of Nucleic Acids, Proteins, and Membranes

Enrico Clementi, E. Clementi, S. Chin, 1987, Springer US.

Molecular Dynamics Simulations of Fluid Flows

E. Clementi, E. Clementi, D. K. Bhattacharya, 1990 .

Molecular dynamics and Rayleigh–Benard convection

James A. Given, Enrico Clementi, E. Clementi, 1989 .

Computational Aspects for Large Chemical Systems

Enrico Clementi, E. Clementi, 1980 .

The Origin of the Molecular Atomization Energy Explained with the HF and HF-CC Models

E. Clementi, G. Corongiu, 2003 .

HF–CC model for atoms and molecules†

E. Clementi, G. Corongiu, 2002 .

KGNMOL: A Program for Large Molecules and Molecular Interaction

E. Clementi, G. Corongiu, S. Chakravorty, 1990 .

Study of the Electronic Structure of Molecules. XIV. Point Charge Perturbation on Periodic Systems

E. Clementi, 1971 .

Study of the Electronic Structure of Molecules. II. Wavefunctions for the NH3+HCl→NH4Cl Reaction

E. Clementi, 1967 .

Study of the Electronic Structure of Molecules. XII. Hydrogen Bridges in the Guanine–Cytosine Pair and in the Dimeric Form of Formic Acid

Enrico Clementi, E. Clementi, W. Niessen, 1971 .

KGNMOL: A Program for Molecular Interactions

E. Clementi, G. Corongiu, 1989 .

Iso-energy contour maps for the interaction of water with DNA double helix in the B conformation

E. Clementi, G. Corongiu, 1979 .

Interaction of water with DNA single and double helix in the B conformation

E. Clementi, G. Corongiu, 1979 .

Dynamical charge transfer through hydrogen bonds: Hartree-Fock calculations of vibrational properties of formic acid monomer and cyclic dimer

E. Clementi, G. Zerbi, P. Bosi, 1977 .

Study of the Electronic Structure of Molecules The Long Bottleneck

E. Clementi, J. Mehl, 1974 .

Study of the Electronic Structure of Molecules. VI. Charge‐Transfer Mechanism for the NH3+HCl⇆NH4Cl Reaction

E. Clementi, 1967 .

Study of the Electronic Structure of Molecules. VIII. All‐Electron SCF Wavefunctions for Pyridine Positive Ion, 2A2

E. Clementi, 1967 .

Study of the Electronic Structure of Molecules. VII. Inner and Outer Complex in the NH4Cl Formation from NH3 and HCl

J. N. Gayles, E. Clementi, 1967 .

Interaction of water with 4-hydroxy-pyridine and 4-pyridone

E. Clementi, G. Corongiu, M. Dagnino, 1979 .

Interaction of methane molecules

E. Clementi, O. Novaro, W. Kołos, 1980 .

Solvated water molecules and hydrogen-bridged networks in liquid water

E. Clementi, G. Corongiu, 1993 .

Comments on the carbon cluster C60 and on its complexes with alkaline elements

E. Clementi, G. Corongiu, 1992 .

Small Clusters of Water Molecules Using Density Functional Theory

E. Clementi, D. Estrin, L. Paglieri, 1996 .

Relativistic effects on sixth group hydrides

E. Clementi, L. Pisani, 1994 .

Kinetically balanced geometric Gaussian basis sets for relativistic atoms

E. Clementi, A. Mohanty, 1990 .

Kinetically balanced geometric Gaussian basis set calculations for relativistic many electron atoms with finite nuclear size

E. Clementi, A. Mohanty, 1989 .

Structure, vibrational spectra, and IR intensities of polyenes from ab initio SCF calculations

H. Villar, E. Clementi, J. Watts, 1988 .

Rate coefficients for the N+O2 reaction computed on an ab initio potential energy surface

E. Clementi, A. Laganà, S. Crocchianti, 1995 .

Hydrogen bonding and the Compton profile of water

G. Diercksen, E. Clementi, W. Niessen, 1974 .

Gaussian functions in hylleraas‐CI calculations. I. Ground state energies for H2, HeH+, and H+3

E. Clementi, J. Liévin, G. Lie, 1988 .

Study of the structure of molecular complexes. III. Energy surface of a water molecule in the field of a fluorine or chlorine anion

E. Clementi, H. Kistenmacher, H. Popkie, 1973 .

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

E. Clementi, H. Kistenmacher, H. Popkie, 1973 .

Simulations of the solvent structure for macromolecules. II. Structure of water solvating Na+‐B‐DNA at 300 K and a model for conformational transitions induced by solvent variations

E. Clementi, G. Corongiu, 1981 .

Study of the structure of molecular complexes. IV. The Hartree‐Fock potential for the water dimer and its application to the liquid state

E. Clementi, H. Kistenmacher, H. Popkie, 1973 .

Ab initio calculations of the interaction of ions with neutral ligands: I. Pair potentials for Na+/ether, Na+/thioether, and Na+/amide systems

E. Clementi, E. Pretsch, W. Simon, 1979 .

Description of a Chemical System as a Set of m Fixed Nuclei and n Electrons

E. Clementi, 1976 .

Study of the structure of molecular complexes

E. Clementi, R. Watts, J. Fromm, 1976 .

Study of the structure of molecular complexes. IX. The Hartree–Fock energy surface for the H2O–Li–F complex

J. J. Kozak, J. W. Kress, E. Clementi, 1975 .

Study of the structure of molecular complexes. II. Energy surfaces for a water molecule in the field of a sodium or potassium cation

E. Clementi, H. Kistenmacher, H. Popkie, 1973 .

Study of the Structure of Molecular Complexes. I. Energy Surface of a Water Molecule in the Field of a Lithium Positive Ion

E. Clementi, H. Popkie, 1972 .

Spin-orbital interaction in N-heterocyclic molecules general results in a cylindrical potential approximation

E. Clementi, M. Kasha, 1958 .

The Hylleraas‐CI method in molecular calculations. III. Implementation and numerical verification of a three‐electron many‐center theory

E. Clementi, D. Frye, A. Preiskorn, 1991 .

Extension of the Coulomb-Hole-Hartree-Fock theory to molecules

E. Clementi, L. Pisani, L. D. Windt, 1995 .

SCF‐LCAO‐MO Wave Functions for the Bifluoride Ion

A. D. McLean, E. Clementi, 1962 .

ICAP/3090: Parallel Processing for Large-Scale Scientific and Engineering Problems

Jukka Saarinen, Enrico Clementi, Douglas Logan, 1988, IBM Syst. J..

Quantum Mechanical Simulations of Polymers for Molecular Electronics and Photonics

H. Villar, E. Clementi, M. Dupuis, 1987 .

Structure, Vibrational Spectra, Dipole Moment, and Stability of Gaseous LiCN and LiNC

R. N. Kortzeborn, E. Clementi, B. Bak, 1970 .

Ground State SCF‐LCAO‐MO Wave Function for the Carbonyl Sulfide Molecule

E. Clementi, 1962 .

The solvent effect in enzyme—substrate interactions: Models of carboxypeptidase

H. Weinstein, E. Clementi, C. Venanzi, 2009 .

The electronic structure of DNA related periodic polymers

Enrico Clementi, Janos Ladik, E. Clementi, 1983 .

A theoretical study of the lithium fluoride molecule in water

E. Clementi, R. Watts, J. Fromm, 1974 .

Water structure in the Gramicidin A transmembrane channel.

E. Clementi, D. P. Vercauteren, S. L. Fornili, 1984, Journal of biomolecular structure & dynamics.

Study of the Electronic Structure of Molecules. III. Pyrrole Ground‐State Wavefunction

E. Clementi, D. Davis, H. Clementi, 1967 .

Atomic Negative Ions

A. D. McLean, E. Clementi, 1964 .

MOLECULAR CORRELATION ENERGY WITH THE HF-CC METHOD

E. Clementi, G. Corongiu, 1998 .

All-electron Dirac—Fock—Roothaan calculations on lead oxide

O. Matsuoka, E. Clementi, L. Pisani, 1993 .

Interaction of phospholipids (Lysophosphatidylethanolamines) with water and sodium cation

P. K. Swaminathan, E. Clementi, Kwang S. Kim, 1986 .

Interaction of Ca2+ and Mg2+ with Ionophores Studied by Using a Pair-Potential Model Based on ab initio Calculations

E. Clementi, E. Pretsch, W. Simon, 1982 .

Theoretical study on a reaction pathway of Ziegler–Natta‐type catalysis

E. Clementi, Estela Blaisten-Barojas, G. Giunchi, 1978 .

Restricted Hartree-Fock calculations on the interaction of an olefine with a titanium compound

E. Clementi, G. Giunchi, O. Novaro, 1977 .

Study of the Electronic Structure of Molecules. XVII. Analysis of the Formation of the Acetylene, Ethylene, and Ethane Molecules in the Hartree‐Fock Model

E. Clementi, H. Popkie, 1972 .

Electron Distributions in Small Molecules

E. Clementi, H. Clementi, 1962 .

The Hylleraas–CI integrals in molecular, calculations. II. Three-and four-electron integrals and tests for two-electron many-center integrals

E. Clementi, G. Lie, C. Urdaneta, 1987 .

Electronic Devices from Molecules: Overview, Prospects and Theoretical Chemistry

E. Clementi, M. Dupuis, 1988 .

ACCURATE ANALYTICAL SELF-CONSISTENT FIELD FUNCTIONS FOR ATOMS. II. LOWEST CONFIGURATIONS OF THE NEUTRAL FIRST ROW ATOMS

E. Clementi, M. Yoshimine, C. Roothaan, 1962 .

Extrapolations on Ab Initio Computational Chemistry

E. Clementi, G. Corongiu, 2008 .

Correlation Energy in Atomic Systems. VI. Comments on the Radial Correlation Energy

E. Clementi, W. Kraemer, C. Salez, 1970 .

Gaussian functions in Hylleraas‐configuration interaction calculations: Potential curves for the e 3∑+u and the f 3∑+u states of hydrogen

E. Clementi, G. Lie, D. Frye, 1990 .

HYCOIN: Hylleraas Configuration Interaction Method Using Gaussian Functions

E. Clementi, G. Lie, S. Chakravorty, 1989 .

The Hylleraas‐CI method in molecular calculations: Two‐electron integrals

E. Clementi, A. Largo-Cabrerizo, 1987 .

Note on the atomic correlation energy

E. Clementi, G. Corongiu, 1997 .

Gaussian functions in Hylleraas‐configuration interaction calculations. III. Wave functions for the X 1ξ+g state of hydrogen

E. Clementi, G. Lie, D. Frye, 1989 .

Defects in doped polyacetylene: An ab initio infrared and Raman spectroscopy of solitons

H. Villar, E. Clementi, M. Dupuis, 1988 .

Computer simulations of complex chemical systems: solvation of DNA and solvent effects in conformational transitions

E. Clementi, 1981 .

Carbazole and trinitrofluorenone: an ab initio investigation of ionization potentials, electron affinities and excited states

E. Clementi, I. P. Batra, P. Bagus, 1973 .

Analytical Self‐Consistent Field Functions for Positive Ions. I. Isoelectronic Series with 2 to 10 Electrons

E. Clementi, 1963 .

Ab initio pair potentials for the ionic lithium-formate system

E. Clementi, K. Hermansson, G. Lie, 1988 .

Correlation Energy for Atomic Systems. II. Isoelectronic Series with 11 to 18 Electrons

E. Clementi, 1963 .

Relativistic Correction for Analytic Hartree-Fock Wave Functions

E. Clementi, H. Hartmann, 1964 .

Conformational studies on polynucleotide chains. III. Intramolecular energy maps and comparison with experiments

O. Matsuoka, E. Clementi, C. Tosi, 1978, Biopolymers.

Gaussian functions in Hylleraas‐configuration‐interaction calculations. VI. The first excited state of H+3

E. Clementi, D. Frye, A. Preiskorn, 1991 .

Electronic structure in aromatic compounds

E. Clementi, 1968 .

Nonlinear effects in molecular dynamics of water: large sample computer simulation of rise and fall transients

E. Clementi, M. W. Evans, G. Lie, 1988 .

Dissociation Energy Computations in Diatomic Molecules: An Example

E. Clementi, 1963 .

Roothaan-Hartree-Fock atomic wavefunctions

Enrico Clementi, E. Clementi, C. Roetti, 1974 .

Tables of Atomic Functions

Enrico Clementi, E. Clementi, 1965, IBM J. Res. Dev..

LARGE MOLECULES IN CARBON VAPOR

Kenneth S. Pitzer, Enrico Clementi, K. Pitzer, 1959 .

Atomic Screening Constants from SCF Functions

Enrico Clementi, E. Clementi, D. L. Raimondi, 1963 .

Quantum Molecular Dynamics with Gaussian Basis Set

E. Clementi, B. Feuston, C. Lee, 1991 .

Study of the electronic structure of molecules. XV. Comments on the molecular orbital valency state and on the molecular orbital energies

E. Clementi, Anne Routh, 1972 .

Analytical potentials from ab initio computations for the interaction between biomolecules. V. Formyl‐triglycyl amide and water

E. Clementi, M. Ragazzi, D. Ferro, 1979 .

A Computation on the Ground State Wave Function for the C2N2 Molecule

A. D. McLean, E. Clementi, 1962 .

Study of the Electronic Structure of Molecules. IV. All‐Electron SCF Wavefunction for the Ground State of Pyridine

E. Clementi, 1967 .

Atomic Screening Constants from SCF Functions. II. Atoms with 37 to 86 Electrons

Enrico Clementi, W. P. Reinhardt, E. Clementi, 1967 .

Study of the structure of molecular complexes. VIII. Small clusters of water molecules surrounding Li+, Na+, K+, F−, and Cl− ions

E. Clementi, H. Kistenmacher, H. Popkie, 1974 .

Study of the structure of molecular complexes. VI. Dimers and small clusters of water molecules in the Hartree‐Fock approximation

E. Clementi, H. Kistenmacher, G. Lie, 1974 .

Simple Basis Set for Molecular Wavefunctions Containing First‐ and Second‐Row Atoms

Enrico Clementi, E. Clementi, 1964 .

Interaction of methane and methanol with water

H. Scheraga, E. Clementi, G. Bolis, 1983 .

Electronic structure of TTF–TCNQ complex

E. Clementi, F. Cavallone, 1975 .

Networks of water molecules in a proflavine deoxydinucleoside phosphate complex.

E. Clementi, K. S. Kim, G. Corongiu, 1983, Journal of biomolecular structure & dynamics.

Anab initio pair potential for the interaction between a water molecule and a formate ion

E. Clementi, K. Hermansson, G. Lie, 1988 .

Non-additivity in water-ion-water interactions

E. Clementi, H. Kistenmacher, S. Romano, 1980 .

Nonadditivity of interaction in water trimers

E. Clementi, G. Lie, W. Kołos, 1980 .

Determination of Liquid Water Structure

E. Clementi, 1976 .

A systematic study on the basis set superposition error in the calculation of interaction energies of systems of biological interest

E. Clementi, S. Chin, R. Gomperts, 1989 .

SCF Wavefunctions for the NH3 Molecule. Potential‐Energy Surface and Vibrational Force Constants

E. Clementi, D. McClure, R. Body, 1968 .

Analytical potentials from ab initio computations for the interaction between biomolecules. IV. Water with glycine and serine zwitterions

E. Clementi, C. Petrongolo, G. Corongiu, 1978 .

Electronic Structure and Inversion Barrier of Ammonia

E. Clementi, A. Rauk, L. C. Allen, 1970 .

Study of the electronic structure of molecules. X

Enrico Clementi, E. Clementi, J. André, 1969 .

Supercomputing and supercomputers for science and engineering in general and for chemistry and biosciences in particular

E. Clementi, M. Dupuis, V. Sonnad, 1989 .

Water–water interaction potential: An approximation of the electron correlation contribution by a functional of the SCF density matrix

E. Clementi, Vincenzo Carravetta, 1984 .

A comparative study of density functional models to estimate molecular atomization energies

E. Clementi, S. Chakravorty, 1990 .

Energy and density analyses of the 1Sigma(u)+ states in the H2 molecule from the united atom to dissociation.

E. Clementi, G. Corongiu, 2009, The journal of physical chemistry. A.

Turbulence in a randomly stirred fluid

Steven A. Orszag, Vijay Sonnad, Victor Yakhot, 1989 .

Molecular dynamics of liquid water in a circularly polarized external field

E. Clementi, M. Evans, G. Lie, 1987 .

Revisiting small clusters of water molecules

E. Clementi, M. Dupuis, G. Lie, 1986 .

Computer Simulation of the Structures and Cross Correlation Functions of Spherical-top Molecules in the Liquid State

E. Clementi, K. Swamy, Evans Mw, 1988 .

Global Ab Initio Simulations: Study of A Liquid As An Example

E. Clementi, M. Wojcik, D. Rapaport, 1986 .

Simple basis sets for molecular wavefunctions containing atoms from Z = 2 to Z = 54

E. Clementi, C. Roetti, 1974 .

Electronic States in the C4 Molecule1a

E. Clementi, 1961 .

Theoretical modeling of sodium chloride and related systems. I. The interaction energies

E. Clementi, A. Laaksonen, G. Corongiu, 1984 .

Analytical Hartree—Fock Functions. IV. Isoelectronic Series for 31 to 36 Electrons and Conclusions

E. Clementi, 1964 .

Ab initio Calculations for the electronic structure of carbazole and trinitrofluorenone

E. Clementi, I. P. Batra, H. Seki, 1974 .

Coordination number for the Li+–F− ion pair in water

E. Clementi, R. Watts, J. Fromm, 1975 .

Study of Electronic Structure of Molecules. IX. Remarks on the Cyano Group

E. Clementi, D. Klint, 1969 .

Analytical potentials from ab initio computations for the interaction between biomolecules. VII. Polar amino acids and conclusions

E. Clementi, G. Corongiu, G. Ranghino, 1981 .

Accurate theoretical modeling of NaCl

P. K. Swaminathan, E. Clementi, A. Laaksonen, 1986 .

Theoretical study of some gas, liquid and crystal properties of sodium chloride using ab initio potentials

E. Clementi, A. Laaksonen, 1985 .

Simple Basis Set for Molecular Wavefunctions Containing Third‐Row Atoms

E. Clementi, A. Veillard, R. Matcha, 1967 .

Atomic Negative Ions. Second Period

A. D. McLean, E. Clementi, M. Yoshimine, 1964 .

Approximate relativistic correction for 10–18 electrons in atoms

E. Clementi, 1964 .

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

Enrico Clementi, E. Clementi, G. Lie, 1974 .

Pair Correlation Energies

E. Clementi, H. Gladney, L. C. Allen, 1963 .

Computational chemistry: Attempting to simulate large molecular systems

Enrico Clementi, E. Clementi, 2005 .

Correlation Energy for Atomic Systems

E. Clementi, 1963 .

Study of the structure of molecular complexes. Coordination numbers for Li+, Na+, K+, F− and Cl− in water

E. Clementi, R. Barsotti, 1978 .

Coordination Numbers and Solvation Shells

E. Clementi, 1976 .

Study of the structure of molecular complexes. XIII. Monte Carlo simulation of liquid water with a configuration interaction pair potential

E. Clementi, E. Clementi, M. Yoshimine, 1976 .

Revisiting the potential energy surface for [H3N ··· HCl]: An ab initio and density functional theory investigation

E. Clementi, J. Watts, D. Estrin, 1996 .

Energy and density analysis of the H2 molecule from the united atom to dissociation: the 3Sigma(g)+ and 3Sigma(u)+ states.

E. Clementi, G. Corongiu, 2009, The Journal of chemical physics.

SCF‐LCAO‐MO Wave Function for the 1Σg+ Ground State of C3

A. D. McLean, E. Clementi, 1962 .

Methanol in water solution at 300 K

E. Clementi, G. Bolis, G. Corongiu, 1982 .

The effect of molecular vibrations on calculated second virial coefficients

E. Clementi, K. Refson, G. Lie, 1987 .

Theoretical modeling of sodium fluoride: a new configuration interaction potential function and diatomic spectroscopic constants

P. K. Swaminathan, E. Clementi, 1987 .

Study of the structure of molecular complexes. XVI. Doubly charged cations interacting with water

E. Clementi, G. Corongiu, 1978 .

AB INITIO CALCULATIONS FOR THE ELECTRONIC STRUCTURE OF CARBAZOLE AND 2,4,7-TRINITROFLUORENONE

E. Clementi, I. P. Batra, H. Seki, 1974 .

Computation of large molecules with the hartree-fock model.

E. Clementi, E Clementi, 1972, Proceedings of the National Academy of Sciences of the United States of America.

Determination of the self-diffusion coefficient of water in ferrierite by molecular dynamics

E. Clementi, E. Derouane, L. Leherte, 1988 .

Monte Carlo and Molecular Dynamics Simulations

E. Clementi, P. Procacci, G. Lie, 1989 .

Study of the electronic structure of molecules. XVIII. Interaction between a lithium atom and a cyano group as an example of a polytopic bond

E. Clementi, H. Kistenmacher, H. Popkie, 1973 .

Modern Techniques in Computational Chemistry: MOTECC™ -89

Enrico Clementi, E. Clementi, 1899 .

A theoretical study on the water structure for nucleic acids bases and base pairs in solution at T=300 K

Enrico Clementi, Giorgina Corongiu, E. Clementi, 1980 .

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

E. Clementi, G. Lie, 1975 .

Transition Probabilities for Low-Lying Electronic States in C_{2}.

E. Clementi, 1960 .

Gaussian functions in Hylleraas‐configuration interaction calculations. V. An accurate abinitio H+3 potential‐energy surface

E. Clementi, G. Lie, D. Frye, 1990 .

Correlation Energy in Atomic Systems. V. Degeneracy Effects for the Second‐Row Atoms

Enrico Clementi, E. Clementi, A. Veillard, 1968 .

Collective dynamics in three body water and sound dispersion

E. Clementi, M. Wojcik, 1986 .

Analytical Self‐Consistent Field Functions. III. Isoelectronic Series with 19 to 30 Electrons

E. Clementi, 1964 .

Electronic structure of molecules. XVI. Analysis of the formation of the methane molecule in the Hartree-Fock model

E. Clementi, H. Popkie, 1972 .

Analytical potentials from "ab initio" computations for the interaction between biomolecules. 1. Water with amino acids.

E. Clementi, R. Scordamaglia, F. Cavallone, 1977, Journal of the American Chemical Society.

Ab initio force field for simulations of proteins and nucleic acids

Misako Aida, Enrico Clementi, Giorgina Corongiu, 1992 .

Molecular Dynamics Simulations with ab initio Interaction Potentials

M. Aida, E. Clementi, M. Pas, 1991 .

Structure of aggregates of water and Li+, Na+, or K+ counterions with nucleic acid in solution

E. Clementi, G. Corongiu, 1983 .

A theoretical study on the structure and stability of the nucleohistone complex. I. The interaction between the polypeptide backbone and single‐ and double‐stranded B‐DNA helices

F. Martino, Enrico Clementi, Janos Ladik, 1984 .

Ab initio force field for simulations of proteins and nucleic acids: Application to molecular dynamics simulations in aqueous solution

M. Aida, E. Clementi, G. Corongiu, 1993 .

Van der Waals Interaction Energies of Helium, Neon, and Argon with Naphthalene

G. Corongiu, E. Clementi, E. Clementi, 2001 .

From atomic and molecular orbitals to chemical orbitals

E. Clementi, G. Corongiu, 2008 .

Merging two traditional methods: the Hartree–Fock and the Heitler–London and adding density functional correlation corrections

E. Clementi, G. Corongiu, 2007 .

Comments on computational chemistry: From diatomic molecules to large biochemical systems

E. Clementi, G. Corongiu, 2005 .

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

Enrico Clementi, E. Clementi, G. Lie, 1974 .

Ab initio analytic polarizability, first and second hyperpolarizabilities of large conjugated organic molecules: Applications to polyenes C4H6 to C22H24

Michel Dupuis, Enrico Clementi, E. Clementi, 1988 .

Spin‐Orbital Perturbation in Cyanine Dyes Adsorbed on Surfaces Containing High‐Z Atoms

E. Clementi, M. Kasha, 1957 .

Time scales and other problems in linking simulations of simple chemical systems to more complex ones

E. Clementi, D. Estrin, O. Stradella, 1993 .

Correlation energies in the isoelectronic series of He, Li, Be and Ne

E. Clementi, A. Rizzo, M. Sekiya, 1991 .

Molecular Interactions and Large Molecules with KGNMOL

E. Clementi, O. Stradella, G. Corongiu, 1991 .

Monte Carlo simulations of water clusters around Zn++ and a linear Zn++⋅CO2 complex

G. Corongiu, Enrico Clementi, E. Clementi, 1980 .

A program to introduce local symmetry in AB-initio computations of molecules: IBMOL-7

Enrico Clementi, E. Clementi, Emanuele Ortoleva, 1984 .

From Hartree–Fock and Heitler–London to chemical orbitals

E. Clementi, G. Corongiu, 2009 .

Monte Carlo study of free energy of hydration for Li+, Na+, K+, F−, and Cl− with ab initio potentials

Michele Migliore, Enrico Clementi, Giorgina Corongiu, 1988 .

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

E. Clementi, H. Kistenmacher, R. Watts, 1974 .

Independent Electron Models: Hartree-Fock for Many-Electron Atoms

I. Cacelli, E. Clementi, V. Sonnad, 1989 .

Selected Topics in ab initio Computational Chemistry in Both Very Small and Very Large Chemical Systems

E. Clementi, A. Rizzo, B. Feuston, 1991 .

Molecular dynamics simulations of liquid water using the NCC ab initio potential

Giorgina Corongiu, E. Clementi, E. Clementi, 1990 .

Monte Carlo liquid water simulation with four-body interactions included

Giorgina Corongiu, J. Detrich, E. Clementi, 1984 .

Molecular dynamics simulation of water from 10 to 1273 K

E. Clementi, M. Evans, G. Lie, 1988 .

Molecular dynamics simulation of direct laboratory frame cross correlations in spherical, plate‐like, and rod‐like molecules

E. Clementi, M. Evans, G. Lie, 1988 .

Parallel Computing from Fermion Systems to Hydrodynamics: Water as an Example

E. Clementi, M. Mansour, M. Wojcik, 1986 .

Theoretical study of some Van der Waals molecules

E. Clementi, G. Corongiu, W. Kołos, 1980 .

Ab initio computational chemistry

Enrico Clementi, E. Clementi, 1985 .

Parallelism in computations in quantum and statistical mechanics

E. Clementi, Giorgina Corongiu, J. Detrich, 1985 .

LCAP: Loosely Coupled Array of Processors Parallel Processing Software

Vijay Sonnad, D. Logan, S. Chin, 1990 .

Global scientific and engineering simulations on scalar, vector and parallel LCAP-type supercomputers

E. Clementi, E. Clementi, 1988, Philosophical Transactions of the Royal Society of London. Series A, Mathematical and Physical Sciences.

Parallelism in quantum chemistry: Hydrogen bond study in DNA base pairs as an example

Giorgina Corongiu, J. Detrich, E. Clementi, 1984 .

Analytical potentials from "ab initio" computations for the interaction between biomolecules. 2. Water with the bases of DNA.

E. Clementi, R. Scordamaglia, F. Cavallone, 1977, Journal of the American Chemical Society.

Low Excited States in C2

K. Pitzer, E. Clementi, 1960 .

Study of the electronic structure of molecules. Barriers to internal rotation in polynucleotide chains

E. Clementi, H. Popkie, 1973 .

Interaction of Water with DNA Single‐Helix in the A Conformation

E. Clementi, G. Corongiu, I. Ricerche, 1979, Biopolymers.

Conformational studies on polynucleotide chains. II. Analysis of steric interactions and derivation of potential functions for internal rotations

O. Matsuoka, E. Clementi, C. Tosi, 1978, Biopolymers.

Conformational studies on polynucleotide chains. I. Hartree‐fock energies and description of nonbonded interactions with Lennard‐Jones potentials

O. Matsuoka, E. Clementi, E Clementi, 1978, Biopolymers.

Study of the electronic structure of molecules XXII. Additional ab initio computations for the barrier to internal rotation in polynucleotide chains

E. Clementi, G. Lie, 1974 .

Ab initio computations in atoms and molecules

Enrico Clementi, E. Clementi, 1965, IBM J. Res. Dev..

Thermodynamic quantities from quantum and classical mechanics

E. Clementi, 1991 .

The discovery and classification of new laboratory frame cross correlation functions

E. Clementi, M. Evans, G. Lie, 1988 .

Symmetry properties of cross correlation functions in molecular liquids

E. Clementi, M. Evans, C. Lie, 1988 .

Brownian Dynamics Simulations of a Complex Fluid System

E. Clementi, D. K. Bhattacharya, 1990 .

Electronic correlation contribution to the three-body potentials for water trimers

E. Clementi, P. Habitz, P. Siegbahn, 1983 .

Molecular dynamics computer simulation of the rod-like molecule methyl hexa-tri-yne: comparison with Doi/Edwards and Frenkel/Maguire theories

E. Clementi, M. Evans, G. Lie, 1988 .

Molecular dynamics simulation of liquid and gaseous hydrogen selenide: Cross correlation functions

E. Clementi, M. Evans, G. Lie, 1988 .

A molecular dynamics simulation of rotational flow induced by a left circularly polarized high-energy infrared laser field

E. Clementi, M. W. Evans, G. Lie, 1987 .

Translational anisotropy induced by a circularly polarised laser field applied to liquid water

E. Clementi, M. Evans, G. Lie, 1989 .

Molecular dynamics simulations with a flexible and polarizable potential: Density of states for liquid water at different temperatures

E. Clementi, G. Corongiu, 1993 .

Molecular dynamics simulation of flow past a plate

Enrico Clementi, E. Clementi, L. Hannon, 1986 .

Preliminary attempt to follow the enthalpy of an enzymatic reaction by ab initio computations: Catalytic action of papain

E. Clementi, G. Bolis, M. Ragazzi, 1978 .

Structure and Motion: Membranes, Nucleic Acids and Proteins

E. Clementi, E. Clementi, 1985 .

Analytical potentials from "ab initio" computations for the interaction between biomolecules. 3. Reliability and transferability of the pair potentials.

E. Clementi, G. Bolis, 1977, Journal of the American Chemical Society.

Calculation of the second virial coefficients for water using a recent ''ab initio'' potential

E. Clementi, G. Lie, 1976 .

Study of the structure of molecular complexes. X. Dipole moment surface for the lithium–fluoride–water complex

J. W. Kress, E. Clementi, G. Lie, 1975 .

Determination of Liquid Water Structure: Coordination Numbers for Ions and Solvation for Biological Molecules

E. Clementi, 1976 .

Simulations of the solvent structure for macromolecules. III. Determination of the Na+ counter ion structure

E. Clementi, G. Corongiu, 1982, Biopolymers.

Introduction to MOTECC-91

E. Clementi, 1991 .

Introduction to MOTECC-90

E. Clementi, 1990 .

Introduction to MOTECC-89

E. Clementi, 1989 .

Computer simulations of complex chemical systems.

E. Clementi, G. Corongiu, 1985, Advances in biophysics.

Towards More Realistic Computer Simulations in Theoretical Molecular Biology

E. Clementi, 1981 .

Relativistic Dirac–Fock calculations for closed‐shell molecules

Lorenzo Pisani, Enrico Clementi, E. Clementi, 1994, J. Comput. Chem..

Dirac-Fock self-consistent field method for closed-shell molecules with kinetic balance and finite nuclear size

E. Clementi, A. Mohanty, 1991 .

Comments On Computational Chemistry, in General and Quantum Chemistry, in Particular

E. Clementi, Giorgina Corongiou, 1996 .

Kinetically Balanced Geometric Gaussian Basis Set Calculations For Relativistic Many-Electron Atoms

E. Clementi, A. Mohanty, 1989 .

Relativistic calculations for atoms: self-consistent treatment of Breit interaction and nuclear volume effect

E. Clementi, A. Mohanty, F. Parpia, 1992 .

Correlation Energy in the CH4 Molecule

E. Clementi, 1963 .

Correlation Energy in Atomic Systems. IV. Degeneracy Effects

Enrico Clementi, E. Clementi, A. Veillard, 1966 .

Study of the electronic structure of molecules. XXIII. Decomposition of correlation energy into atomic, covalent, ionic and van der Waals components

E. Clementi, G. Corongiu, 2001 .

Coulomb-hole-Hartree-Fock functional for molecular systems

E. Clementi, D. Hofmann, 1995 .

Hydration structures and energetics of phospholipid

E. Clementi, Kwang S. Kim, 1987 .

Methane in aqueous solution at 300 K

E. Clementi, G. Bolis, 1981 .

Monte carlo simulation of water solvent with biomolecules. Glycine and the corresponding zwitterion

E. Clementi, S. Romano, 1978 .

Theoretical and computational chemistry of complex systems: Solvation of DNA and proteins

E. Clementi, P. Habitz, P. Otto, 2009 .

B-DNA structural determination of Na+ counterions at different humidities, ionic concentrations, and temperatures

E. Clementi, G. Corongiu, 1982 .

[8] Simulations of complex chemical systems☆

E. Clementi, 1986 .

Supercomputers for Quantum Chemistry, Statistical Mechanics and Fluid Dynamics of Biological Systems

E. Clementi, S. Chin, D. Logan, 1986 .

Complete multi-configuration self-consistent field theory

Enrico Clementi, E. Clementi, A. Veillard, 1967 .

The Perfect Club Benchmarks: Effective Performance Evaluation of Supercomputers

Geoffrey C. Fox, David Walker, Michael W. Berry, 1989, Int. J. High Perform. Comput. Appl..

Liquid water with an ab initio potential : X-ray and neutron scattering from 238 to 368 K

E. Clementi, G. Corongiu, 1992 .

Geometrical basis set for molecular computations

Enrico Clementi, Giorgina Corongiu, E. Clementi, 1982 .

Molecular dynamics simulation of liquid water with three-body forces included

E. Clementi, M. Wojcik, 1986 .

Calculation of the third virial coefficients for water using ab initio two-body and three-body potentials

E. Clementi, G. Lie, G. Corongiu, 1985 .

Preliminary observations on a new water–water potential

E. Clementi, M. Dupuis, G. Corongiu, 2009 .

Study of relativistic effects in atoms and molecules by the kinetically balanced LCAO approach: Ground state of hydrogen and of hydrogenic atoms in Slater and Gaussian basis functions

E. Clementi, L. Pisani, J. André, 1993 .

Ground‐State Wave Functions for Linear Molecules

E. Clementi, 1961 .

Self‐Consistent‐Field Wavefunctions for the N3— and NO2+ Molecules

A. D. McLean, E. Clementi, 1963 .

SCF‐MO Wave Functions for the Hydrogen Fluoride Molecule

Enrico Clementi, E. Clementi, 1962 .

Biological and Artificial Intelligence Systems

Enrico Clementi, S. Chin, E. Clementi, 1988 .

Barrier to Internal Rotation in Ethane

Enrico Clementi, E. Clementi, D. Davis, 1966 .

The hydration shell of myoglobin

E. Clementi, H. Hartmann, F. Parak, 2004, European Biophysics Journal.

Photoionization spectra of B‐DNA and Z‐DNA

E. Clementi, D. P. Vercauteren, 2009 .

Monte carlo study of liquid water with two- and three-body ab initio potentials

E. Clementi, G. Corongiu, 2009 .

Conformational studies on polynucleotide chains. IV. Backbone structure of ribonucleic acids

E. Clementi, C. Tosi, Emilio Pescatori, 1979, Biopolymers.

Simulations of the solvent structure for macromolecules. I. Solvation of B‐DNA double helix at T = 300 K

E. Clementi, G. Corongiu, 1981 .

Single molecule dynamics of three body water

E. Clementi, M. Wojcik, 1986 .

Energetics and hydration structures of a solvated gramicidin A transmembrane channel for potassium and sodium cations

E. Clementi, E. Clementi, Kwang S. Kim, 1985 .

Interaction of K+ ion with the solvated gramicidin A transmembrane channel.

E. Clementi, D. P. Vercauteren, K. S. Kim, 1985, Biophysical journal.

Nonorthogonal orbitals; the Hartree–Fock–Heitler–London method and preliminary applications

E. Clementi, G. Corongiu, 2012 .

Methods and techniques in computational chemistry : METECC-95

Enrico Clementi, Giorgina Corongiu, E. Clementi, 1995 .

Solution of Large Scale Engineering Problems Using a Loosely Coupled Array of Processors

Vijay Sonnad, D. Logan, Enrico Clementi, 1988 .

Hydrodynamic Fluctuations in a Fluid under Constant Shear

Michel Mareschal, E. Clementi, E. Clementi, 1987 .

Hydration free energy for Li+ at infinite dilution with a three‐body ab initio potential

M. Migliore, E. Clementi, G. Corongiu, 1989 .

Large-scale computations on a scalar, vector and parallel 'supercomputer'

E. Clementi, A. Gnudi, P. Palamidese, 1987, Parallel Computing.

Water Structure from Computational Chemistry

E. Clementi, G. Corongiu, 1994 .

Large Scale Computations on the Loosely Coupled Array of Processors

E. Clementi, D. Logan, S. Chin, 1986 .

Structure of Liquid Water as a Test Case

E. Clementi, 1976 .

Early parallelism with a loosely coupled array of processors: The ICAP experiment

Enrico Clementi, Giorgina Corongiu, E. Clementi, 1999, Parallel Comput..

Improved ab initio pair potentials for the interaction between nucleic acid bases and water

E. Clementi, G. Corongiu, Kritsana Sagarik, 1991 .

Sodium(1+) and potassium(1+) ion transport through a solvated gramicidin A transmembrane channel: molecular dynamics studies using parallel processors

P. K. Swaminathan, E. Clementi, E. Clementi, 1985 .

On the 3E1u - 1A1g intercombination in benzene

E. Clementi, 1961 .

Orientational and rotational velocity correlation functions for water‐hydrating B‐ and Z‐DNA double helices

E. Clementi, K. Swamy, 1989, Biopolymers.

The Treatment of Rotational Motion in Molecular Dynamics

E. Clementi, A. Laaksonen, R. Sonnenschein, 1986 .

Intermolecular pontentials: Interaction of water with lysozyme

E. Clementi, R. Scordamaglia, G. Ranghino, 1977 .

Revision and extension of the HF-CC method

E. Clementi, G. Corongiu, 1999 .

Energy and density analysis on the H2 molecule from the united atom to dissociation: The Σ, Π, Δ, ϕ, and Γ manifolds

E. Clementi, G. Corongiu, 2010 .

Parallelism in computational chemistry: Applications in quantum and statistical mechanics

S. Chin, Aatto Laaksonen, Enrico Clementi, 1985 .

Effects of Long-Range Interactions in Zeolites-Like Systems: Dynamical Behavior of Water in Ferrierite From Molecular Dynamics Simulation

E. Clementi, E. Derouane, D. P. Vercauteren, 1989 .

Liquid water: density of states spectra of solvated water molecules with specific coordination

E. Clementi, G. Corongiu, 1993 .

Liquid and solid phases of water : an extensive molecular dynamics simulation with an ab initio polarizable potential

E. Clementi, F. Sciortino, G. Corongiu, 1993 .

Electron Correlation Energy from Hartree-Fock-Type Densities

E. Clementi, G. Corongiu, S. Chakravorty, 1989 .

Water structure in the Gramicidin A transmembrane channel.

E. Clementi, D. P. Vercauteren, S. L. Fornili, 1984, Biochimica et biophysica acta.

Solution of atomic Hartree–Fock equations with the P version of the finite element method

Vijay Sonnad, E. Clementi, E. Clementi, 1989 .

Study of the Electronic Structure of Molecules. I. Molecular Wavefunctions and Their Analysis

Enrico Clementi, E. Clementi, 1967 .

A general program to compute two electron repulsion integrals

E. Clementi, P. Habitz, 1984 .

Study of the Electronic Structure of Molecules. XIII. Bond Energy Analysis for the Ethane Molecule

E. Clementi, W. Niessen, 1971 .

Hydration of agarose double helix: A monte carlo simulation

E. Clementi, S. L. Fornili, G. Corongiu, 2009 .

Analytical Hartree‐Fock wavefunctions for the neutral atoms from helium to xenon

E. Clementi, C. Roetti, 1974 .

Atomic Negative Ions: The Iron Series

E. Clementi, 1964 .

Lysinium, argininum, glutamate, and aspartate ions in water solution

E. Clementi, S. Romano, G. Ranghino, 1983 .

The water structure in the active cleft of human carbonic anhydrase B

E. Clementi, B. Jönsson, S. Romano, 1979, FEBS letters.

Stochastic dynamic simulation of a protein

E. Clementi, D. K. Bhattacharya, W. Xue, 1992 .

Langevin Dynamics Simulations of Biomolecules

E. Clementi, D. K. Bhattacharya, W. Xue, 1991 .

Non-empirical Pair Potentials for the Interaction Between Amino Acids

E. Clementi, M. Probst, S. Chin, 1986 .

A p-version finite-element approach for atomic hartree-fock calculations

Vijay Sonnad, E. Clementi, E. Clementi, 1989 .

Evolution of computers and simulations: from science and technology to the foundations of society

E. Clementi, 2014, Science China Chemistry.

Energetics and Hydration Structures of a Solvated Gramicidin A Transmembrane Channel for K+and Na+Cations.

E. Clementi, Kwang S. Kim, 1986 .