Enrico. Clementi
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Enrico. Clementichemistry Degrees
Chemistry
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Quantum Chemistry
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Physical Chemistry
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Chemistry Physics
Enrico. Clementi's Degrees
- PhD Chemistry University of California, Berkeley
- Bachelors Chemistry Consorzio ICoN
Why Is Enrico. Clementi Influential?
(Suggest an Edit or Addition)Enrico. Clementi's Published Works
Number of citations in a given year to any of this author's works
Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author
Published Works
- Atomic Screening Constants from SCF Functions (1963) (2052)
- Atomic Screening Constants from SCF Functions. II. Atoms with 37 to 86 Electrons (1967) (1199)
- CI study of the water dimer potential surface (1976) (1020)
- Roothaan-Hartree-Fock atomic wavefunctions (1974) (708)
- The Perfect Club Benchmarks: Effective Performance Evaluation of Supercomputers (1989) (567)
- Tables of Atomic Functions (1965) (496)
- Ab initio analytic polarizability, first and second hyperpolarizabilities of large conjugated organic molecules: Applications to polyenes C4H6 to C22H24 (1988) (399)
- Modern Techniques in Computational Chemistry: MOTECC™ -89 (368)
- 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 (1974) (351)
- Electric-field induced intramolecular electron transfer in spiro .pi.-electron systems and their suitability as molecular electronic devices. A theoretical study (1990) (275)
- LARGE MOLECULES IN CARBON VAPOR (1959) (273)
- Study of the structure of molecular complexes. IV. The Hartree‐Fock potential for the water dimer and its application to the liquid state (1973) (271)
- Correlation Energy for Atomic Systems (1963) (245)
- Study of the structure of molecular complexes. XIII. Monte Carlo simulation of liquid water with a configuration interaction pair potential (1976) (245)
- Revisiting small clusters of water molecules (1986) (224)
- Analytical potentials from "ab initio" computations for the interaction between biomolecules. 1. Water with amino acids. (1977) (222)
- Correlation Energy in Atomic Systems. V. Degeneracy Effects for the Second‐Row Atoms (1968) (220)
- Molecular dynamics simulations of liquid water using the NCC ab initio potential (1990) (217)
- Study of the Structure of Molecular Complexes. I. Energy Surface of a Water Molecule in the Field of a Lithium Positive Ion (1972) (215)
- ACCURATE ANALYTICAL SELF-CONSISTENT FIELD FUNCTIONS FOR ATOMS. II. LOWEST CONFIGURATIONS OF THE NEUTRAL FIRST ROW ATOMS (1962) (205)
- Study of the Electronic Structure of Molecules. II. Wavefunctions for the NH3+HCl→NH4Cl Reaction (1967) (201)
- Study of the structure of molecular complexes. VI. Dimers and small clusters of water molecules in the Hartree‐Fock approximation (1974) (201)
- 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 (1973) (200)
- Simple Basis Set for Molecular Wavefunctions Containing First‐ and Second‐Row Atoms (1964) (196)
- Electronic Structure and Inversion Barrier of Ammonia (1970) (194)
- Study of the Electronic Structure of Molecules. XII. Hydrogen Bridges in the Guanine–Cytosine Pair and in the Dimeric Form of Formic Acid (1971) (187)
- Methods and techniques in computational chemistry : METECC-95 (1995) (187)
- Atomic Negative Ions (1964) (175)
- Study of the structure of molecular complexes. VIII. Small clusters of water molecules surrounding Li+, Na+, K+, F−, and Cl− ions (1974) (173)
- 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 (1974) (171)
- Electronic structure of large molecular systems (1966) (165)
- Nonadditivity of interaction in water trimers (1980) (139)
- Computational Aspects for Large Chemical Systems (1980) (139)
- Correlation Energy in Atomic Systems. IV. Degeneracy Effects (1966) (136)
- Monte Carlo and Molecular Dynamics Simulations (1989) (136)
- Study of the Electronic Structure of Molecules. III. Pyrrole Ground‐State Wavefunction (1967) (132)
- Study of the structure of molecular complexes. II. Energy surfaces for a water molecule in the field of a sodium or potassium cation (1973) (131)
- Study of the Electronic Structure of Molecules. IV. All‐Electron SCF Wavefunction for the Ground State of Pyridine (1967) (131)
- Complete multi-configuration self-consistent field theory (1967) (123)
- Small Clusters of Water Molecules Using Density Functional Theory (1996) (123)
- Water–water interaction potential: An approximation of the electron correlation contribution by a functional of the SCF density matrix (1984) (117)
- Structure and Motion: Membranes, Nucleic Acids and Proteins (1985) (113)
- Study of the structure of molecular complexes. III. Energy surface of a water molecule in the field of a fluorine or chlorine anion (1973) (113)
- Analytical potentials from "ab initio" computations for the interaction between biomolecules. 2. Water with the bases of DNA. (1977) (113)
- Study of the electronic structure of molecules. X (1969) (112)
- Simple basis sets for molecular wavefunctions containing atoms from Z = 2 to Z = 54 (1974) (109)
- Ab initio computations in atoms and molecules (1965) (108)
- SCF‐MO Wave Functions for the Hydrogen Fluoride Molecule (1962) (108)
- Monte Carlo liquid water simulation with four-body interactions included (1984) (106)
- Non-additivity in water-ion-water interactions (1980) (101)
- Barrier to Internal Rotation in Ethane (1966) (97)
- Correlation Energy for Atomic Systems. II. Isoelectronic Series with 11 to 18 Electrons (1963) (95)
- Study of the structure of molecular complexes. Coordination numbers for Li+, Na+, K+, F− and Cl− in water (1978) (94)
- Study of the electronic structure of molecules. XVIII. Interaction between a lithium atom and a cyano group as an example of a polytopic bond (1973) (94)
- Theoretical study on a reaction pathway of Ziegler–Natta‐type catalysis (1978) (90)
- Analytical Self‐Consistent Field Functions for Positive Ions. I. Isoelectronic Series with 2 to 10 Electrons (1963) (89)
- 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 (1975) (88)
- A comparative study of density functional models to estimate molecular atomization energies (1990) (87)
- 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 (1974) (85)
- Study of the Electronic Structure of Molecules. I. Molecular Wavefunctions and Their Analysis (1967) (85)
- Structure and Dynamics of Nucleic Acids, Proteins, and Membranes (1987) (85)
- Computation of large molecules with the hartree-fock model. (1972) (83)
- Study of the Electronic Structure of Molecules. VII. Inner and Outer Complex in the NH4Cl Formation from NH3 and HCl (1967) (82)
- Atomic Negative Ions. Second Period (1964) (79)
- Simulations of the solvent structure for macromolecules. I. Solvation of B‐DNA double helix at T = 300 K (1981) (77)
- Determination of Liquid Water Structure (1976) (77)
- A theoretical study on the water structure for nucleic acids bases and base pairs in solution at T=300 K (1980) (76)
- Geometrical basis set for molecular computations (1982) (75)
- Monte Carlo study of free energy of hydration for Li+, Na+, K+, F−, and Cl− with ab initio potentials (1988) (75)
- Study of the Electronic Structure of Molecules. XVII. Analysis of the Formation of the Acetylene, Ethylene, and Ethane Molecules in the Hartree‐Fock Model (1972) (72)
- Liquid water with an ab initio potential : X-ray and neutron scattering from 238 to 368 K (1992) (69)
- Relativistic Correction for Analytic Hartree-Fock Wave Functions (1964) (69)
- Study of the structure of molecular complexes (1976) (68)
- Analytical potentials from ab initio computations for the interaction between biomolecules. IV. Water with glycine and serine zwitterions (1978) (68)
- Ab initio computational chemistry (1985) (67)
- Study of the Electronic Structure of Molecules. VI. Charge‐Transfer Mechanism for the NH3+HCl⇆NH4Cl Reaction (1967) (66)
- Structure, vibrational spectra, and IR intensities of polyenes from ab initio SCF calculations (1988) (65)
- Collective dynamics in three body water and sound dispersion (1986) (64)
- Electronic structure in aromatic compounds (1968) (63)
- Analytical Self‐Consistent Field Functions. III. Isoelectronic Series with 19 to 30 Electrons (1964) (61)
- Simulations of the solvent structure for macromolecules. III. Determination of the Na+ counter ion structure (1982) (56)
- Analytical potentials from "ab initio" computations for the interaction between biomolecules. 3. Reliability and transferability of the pair potentials. (1977) (54)
- Interaction of K+ ion with the solvated gramicidin A transmembrane channel. (1985) (52)
- Determination of Liquid Water Structure: Coordination Numbers for Ions and Solvation for Biological Molecules (1976) (52)
- Gaussian functions in Hylleraas‐configuration interaction calculations. V. An accurate abinitio H+3 potential‐energy surface (1990) (52)
- Simple Basis Set for Molecular Wavefunctions Containing Third‐Row Atoms (1967) (51)
- Electronic structure of molecules. XVI. Analysis of the formation of the methane molecule in the Hartree-Fock model (1972) (50)
- Parallelism in quantum chemistry: Hydrogen bond study in DNA base pairs as an example (1984) (49)
- Selected Topics in ab initio Computational Chemistry in Both Very Small and Very Large Chemical Systems (1991) (49)
- Coordination number for the Li+–F− ion pair in water (1975) (49)
- Single molecule dynamics of three body water (1986) (49)
- Kinetically balanced geometric Gaussian basis sets for relativistic atoms (1990) (49)
- Dynamical charge transfer through hydrogen bonds: Hartree-Fock calculations of vibrational properties of formic acid monomer and cyclic dimer (1977) (48)
- Structure, Vibrational Spectra, Dipole Moment, and Stability of Gaseous LiCN and LiNC (1970) (48)
- Study of the structure of molecular complexes. XVI. Doubly charged cations interacting with water (1978) (48)
- Correlation Energy in Atomic Systems. III. Configurations with 3d and 4s Electrons (1965) (48)
- Monte Carlo simulations of water clusters around Zn++ and a linear Zn++⋅CO2 complex (1980) (48)
- Methanol in water solution at 300 K (1982) (47)
- Molecular dynamics simulation of liquid water with three-body forces included (1986) (47)
- Pair Correlation Energies (1963) (47)
- Interaction of methane and methanol with water (1983) (46)
- Monte carlo simulation of water solvent with biomolecules. Glycine and the corresponding zwitterion (1978) (43)
- Study of Electronic Structure of Molecules. IX. Remarks on the Cyano Group (1969) (43)
- The electronic structure of DNA related periodic polymers (1983) (42)
- SCF Wavefunctions for the NH3 Molecule. Potential‐Energy Surface and Vibrational Force Constants (1968) (42)
- Note on the atomic correlation energy (1997) (42)
- Water structure in the Gramicidin A transmembrane channel. (1984) (41)
- Global scientific and engineering simulations on scalar, vector and parallel LCAP-type supercomputers (1988) (41)
- 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 (1981) (41)
- A theoretical study of the lithium fluoride molecule in water (1974) (40)
- Gaussian functions in hylleraas‐CI calculations. I. Ground state energies for H2, HeH+, and H+3 (1988) (40)
- Atomic Negative Ions: The Iron Series (1964) (40)
- Electronic States in the C4 Molecule1a (1961) (39)
- Electron Distributions in Small Molecules (1962) (39)
- Study of the Electronic Structure of Molecules. VIII. All‐Electron SCF Wavefunctions for Pyridine Positive Ion, 2A2 (1967) (39)
- Molecular dynamics simulation of water from 10 to 1273 K (1988) (38)
- Analytical potentials from ab initio computations for the interaction between biomolecules. VII. Polar amino acids and conclusions (1981) (38)
- Solution of atomic Hartree–Fock equations with the P version of the finite element method (1989) (38)
- Correlation Energy in the CH4 Molecule (1963) (38)
- Spin-orbital interaction in N-heterocyclic molecules general results in a cylindrical potential approximation (1958) (37)
- Solvated water molecules and hydrogen-bridged networks in liquid water (1993) (37)
- Interaction of Water with DNA Single‐Helix in the A Conformation (1979) (36)
- Study of the Electronic Structure of Molecules. XIV. Point Charge Perturbation on Periodic Systems (1971) (36)
- Molecular dynamics simulation simulation of channel flow (1986) (35)
- SCF‐LCAO‐MO Wave Functions for the Bifluoride Ion (1962) (35)
- Analytical Hartree—Fock Functions. IV. Isoelectronic Series for 31 to 36 Electrons and Conclusions (1964) (35)
- Dirac-Fock self-consistent field method for closed-shell molecules with kinetic balance and finite nuclear size (1991) (34)
- Kinetically balanced geometric Gaussian basis set calculations for relativistic many electron atoms with finite nuclear size (1989) (34)
- Relativistic Dirac–Fock calculations for closed‐shell molecules (1994) (34)
- Turbulence in a randomly stirred fluid (1989) (33)
- Molecular dynamics simulations with a flexible and polarizable potential: Density of states for liquid water at different temperatures (1993) (33)
- A program to introduce local symmetry in AB-initio computations of molecules: IBMOL-7 (1984) (33)
- Sodium(1+) and potassium(1+) ion transport through a solvated gramicidin A transmembrane channel: molecular dynamics studies using parallel processors (1985) (33)
- Gaussian functions in Hylleraas‐configuration interaction calculations. II. Potential curves for the b 3Σ+u and the e 3Σ+u states of hydrogen (1989) (33)
- Hydration free energy for Li+ at infinite dilution with a three‐body ab initio potential (1989) (32)
- Ab initio calculations of the interaction of ions with neutral ligands: I. Pair potentials for Na+/ether, Na+/thioether, and Na+/amide systems (1979) (32)
- Ground‐State Wave Functions for Linear Molecules (1961) (32)
- Interaction of water with DNA single and double helix in the B conformation (1979) (32)
- Intermolecular pontentials: Interaction of water with lysozyme (1977) (31)
- Rate coefficients for the N+O2 reaction computed on an ab initio potential energy surface (1995) (31)
- Energetics and hydration structures of a solvated gramicidin A transmembrane channel for potassium and sodium cations (1985) (31)
- The water structure in the active cleft of human carbonic anhydrase B (1979) (30)
- Study of the electronic structure of molecules. XV. Comments on the molecular orbital valency state and on the molecular orbital energies (1972) (30)
- Gaussian functions in Hylleraas‐configuration interaction calculations. III. Wave functions for the X 1ξ+g state of hydrogen (1989) (30)
- Determination of the self-diffusion coefficient of water in ferrierite by molecular dynamics (1988) (29)
- Self‐Consistent‐Field Wavefunctions for the N3— and NO2+ Molecules (1963) (29)
- Preliminary attempt to follow the enthalpy of an enzymatic reaction by ab initio computations: Catalytic action of papain (1978) (29)
- Calculation of the second virial coefficients for water using a recent ''ab initio'' potential (1976) (29)
- Conformational studies on polynucleotide chains. I. Hartree‐fock energies and description of nonbonded interactions with Lennard‐Jones potentials (1978) (29)
- A parallel molecular dynamics strategy (1985) (29)
- Electronic correlation contribution to the three-body potentials for water trimers (1983) (29)
- Approximate relativistic correction for 10–18 electrons in atoms (1964) (29)
- Interaction of methane molecules (1980) (28)
- Analytical Hartree‐Fock wavefunctions for the neutral atoms from helium to xenon (1974) (28)
- Molecular dynamics of liquid water in a circularly polarized external field (1987) (27)
- Study of the structure of molecular complexes. IX. The Hartree–Fock energy surface for the H2O–Li–F complex (1975) (27)
- Study of the Electronic Structure of Molecules. XIII. Bond Energy Analysis for the Ethane Molecule (1971) (27)
- Relativistic calculations for atoms: self-consistent treatment of Breit interaction and nuclear volume effect (1992) (27)
- Theoretical study of some Van der Waals molecules (1980) (27)
- Analytical potentials from ab initio computations for the interaction between biomolecules. V. The phosphate group in nucleic acids (1979) (27)
- B-DNA structural determination of Na+ counterions at different humidities, ionic concentrations, and temperatures (1982) (26)
- Gaussian functions in Hylleraas‐configuration interaction calculations: Potential curves for the e 3∑+u and the f 3∑+u states of hydrogen (1990) (26)
- Methane in aqueous solution at 300 K (1981) (26)
- Coulomb-hole-Hartree-Fock functional for molecular systems (1995) (25)
- Structure of aggregates of water and Li+, Na+, or K+ counterions with nucleic acid in solution (1983) (25)
- Molecular dynamics simulation of flow past a plate (1986) (25)
- SCF‐LCAO‐MO Wave Function for the 1Σg+ Ground State of C3 (1962) (25)
- Gaussian functions in Hylleraas‐configuration‐interaction calculations. VI. The first excited state of H+3 (1991) (24)
- Interaction of water with 4-hydroxy-pyridine and 4-pyridone (1979) (24)
- Electronic structure of TTF–TCNQ complex (1975) (24)
- Restricted Hartree-Fock calculations on the interaction of an olefine with a titanium compound (1977) (24)
- Iso-energy contour maps for the interaction of water with DNA double helix in the B conformation (1979) (24)
- Biological and Artificial Intelligence Systems (1988) (24)
- Ground State SCF‐LCAO‐MO Wave Function for the Carbonyl Sulfide Molecule (1962) (23)
- On the 3E1u - 1A1g intercombination in benzene (1961) (23)
- Defects in doped polyacetylene: An ab initio infrared and Raman spectroscopy of solitons (1988) (23)
- Ab initio force field for simulations of proteins and nucleic acids (1992) (22)
- Dissociation Energy Computations in Diatomic Molecules: An Example (1963) (22)
- The effect of molecular vibrations on calculated second virial coefficients (1987) (22)
- Ab initio pair potentials for the interactions between aliphatic amino acids (1987) (21)
- Relativistic effects on sixth group hydrides (1994) (21)
- 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 (1984) (21)
- All-electron Dirac—Fock—Roothaan calculations on lead oxide (1993) (20)
- Supercomputing and supercomputers for science and engineering in general and for chemistry and biosciences in particular (1989) (20)
- Molecular dynamics and Rayleigh–Benard convection (1989) (19)
- Van der Waals Interaction Energies of Helium, Neon, and Argon with Naphthalene (2001) (19)
- Accurate theoretical modeling of NaCl (1986) (19)
- Correlation energies in the isoelectronic series of He, Li, Be and Ne (1991) (19)
- Analytical potentials from ab initio computations for the interaction between biomolecules. V. Formyl‐triglycyl amide and water (1979) (19)
- Revisiting the potential energy surface for [H3N ··· HCl]: An ab initio and density functional theory investigation (1996) (19)
- On velocity scaling in molecular dynamics simulations (1988) (19)
- Networks of water molecules in a proflavine deoxydinucleoside phosphate complex. (1983) (18)
- A Computation on the Ground State Wave Function for the C2N2 Molecule (1962) (18)
- A systematic study on the basis set superposition error in the calculation of interaction energies of systems of biological interest (1989) (18)
- Transition Probabilities for Low-Lying Electronic States in C_{2}. (1960) (18)
- A molecular dynamics simulation of rotational flow induced by a left circularly polarized high-energy infrared laser field (1987) (17)
- Parallelism in computational chemistry: Applications in quantum and statistical mechanics (1985) (17)
- Low Excited States in C2 (1960) (17)
- SIMULATIONS OF THE SOLVENT STRUCTURE FOR MACROMOLECULES: SOLVATION MODEL FOR B‐DNA AND Na+‐B‐DNA DOUBLE HELIX AT 300°K (1981) (16)
- Ab initio Calculations for the electronic structure of carbazole and trinitrofluorenone (1974) (16)
- Lysinium, argininum, glutamate, and aspartate ions in water solution (1983) (16)
- Energetics and pattern analysis of crystals of proflavine deoxydinucleoside phosphate complex (1985) (15)
- The Hylleraas‐CI method in molecular calculations: Two‐electron integrals (1987) (15)
- The Treatment of Rotational Motion in Molecular Dynamics (1986) (15)
- Interaction of Ca2+ and Mg2+ with Ionophores Studied by Using a Pair-Potential Model Based on ab initio Calculations (1982) (15)
- Parallelism in computations in quantum and statistical mechanics (1985) (15)
- Spin‐Orbital Perturbation in Cyanine Dyes Adsorbed on Surfaces Containing High‐Z Atoms (1957) (15)
- Conformational studies on polynucleotide chains. II. Analysis of steric interactions and derivation of potential functions for internal rotations (1978) (14)
- Carbazole and trinitrofluorenone: an ab initio investigation of ionization potentials, electron affinities and excited states (1973) (14)
- Hydration analysis of the intercalated complex of deoxydinucleoside phosphate and proflavin: computer simulations (1985) (14)
- Energy and density analysis of the H2 molecule from the united atom to dissociation: the 3Sigma(g)+ and 3Sigma(u)+ states. (2009) (14)
- Large-scale computations on a scalar, vector and parallel 'supercomputer' (1987) (14)
- Study of the electronic structure of molecules XXII. Additional ab initio computations for the barrier to internal rotation in polynucleotide chains (1974) (14)
- Study of the electronic structure of molecules. Barriers to internal rotation in polynucleotide chains (1973) (14)
- The Hylleraas‐CI method in molecular calculations. III. Implementation and numerical verification of a three‐electron many‐center theory (1991) (14)
- Nonlinear effects in molecular dynamics of water: large sample computer simulation of rise and fall transients (1988) (13)
- A p-version finite-element approach for atomic hartree-fock calculations (1989) (13)
- Conformational studies on polynucleotide chains. III. Intramolecular energy maps and comparison with experiments (1978) (13)
- A three‐dimensional finite element approach towards molecular SCF computations (1992) (13)
- MOLECULAR CORRELATION ENERGY WITH THE HF-CC METHOD (1998) (13)
- Improved ab initio pair potentials for the interaction between nucleic acid bases and water (1991) (12)
- Energy and density analyses of the 1Sigma(u)+ states in the H2 molecule from the united atom to dissociation. (2009) (12)
- The Hylleraas–CI integrals in molecular, calculations. II. Three-and four-electron integrals and tests for two-electron many-center integrals (1987) (12)
- Parallelism in Conformational Energy Calculations on Proteins (1986) (12)
- On the SCF‐LCAO‐MO and the SCF‐X α‐SW approximations: Computation of the barrier to internal rotation for ethane (1973) (12)
- Accurate Partition Functions in the Determination of the C_{2} Abundance. (1961) (12)
- Comments on the carbon cluster C60 and on its complexes with alkaline elements (1992) (11)
- Correlation Energy in Atomic Systems. VI. Comments on the Radial Correlation Energy (1970) (11)
- Theoretical study of some gas, liquid and crystal properties of sodium chloride using ab initio potentials (1985) (11)
- Calculation of the third virial coefficients for water using ab initio two-body and three-body potentials (1985) (11)
- Molecular dynamics of the bromochlorofluoromethanes in a right circularly polarized field (1988) (10)
- ICAP/3090: Parallel Processing for Large-Scale Scientific and Engineering Problems (1988) (10)
- The hydration shell of myoglobin (2004) (10)
- Independent Electron Models: Hartree-Fock for Many-Electron Atoms (1989) (10)
- Coulomb-Hole–Hartree–Fock functional (1994) (10)
- Computer simulations of complex chemical systems: solvation of DNA and solvent effects in conformational transitions (1981) (10)
- Preliminary observations on a new water–water potential (2009) (9)
- Coordination Numbers and Solvation Shells (1976) (8)
- Energy and density analyses of the H2 molecule from the united atom to dissociation: the 1Sigma(g)+ states. (2009) (8)
- Quantum mechanical calculations of molecular properties and Mulliken's influence in their developments (1980) (8)
- Parallel Computing from Fermion Systems to Hydrodynamics: Water as an Example (1986) (8)
- Molecular dynamics simulation of liquid and gaseous hydrogen selenide: Cross correlation functions (1988) (8)
- A general program to compute two electron repulsion integrals (1984) (8)
- Early parallelism with a loosely coupled array of processors: The ICAP experiment (1999) (8)
- Kinetically Balanced Geometric Gaussian Basis Set Calculations For Relativistic Many-Electron Atoms (1989) (8)
- From Hartree–Fock and Heitler–London to chemical orbitals (2009) (7)
- Erratum: Liquid water with an ab initio potential: X‐ray and neutron scattering from 238 to 368 K [J. Chem. Phys. 97, 2030 (1992)] (1992) (7)
- Water structure in the Gramicidin A transmembrane channel. (1984) (7)
- Stochastic dynamic simulation of a protein (1992) (7)
- 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 (1993) (7)
- Hydration structures and energetics of phospholipid (1987) (6)
- Time scales and other problems in linking simulations of simple chemical systems to more complex ones (1993) (6)
- Computer Simulation of the Structures and Cross Correlation Functions of Spherical-top Molecules in the Liquid State (1988) (6)
- Merging two traditional methods: the Hartree–Fock and the Heitler–London and adding density functional correlation corrections (2007) (6)
- Theoretical modeling of sodium fluoride: a new configuration interaction potential function and diatomic spectroscopic constants (1987) (6)
- Theoretical modeling of sodium chloride and related systems. I. The interaction energies (1984) (6)
- KGNMOL: A Program for Large Molecules and Molecular Interaction (1990) (6)
- Liquid and solid phases of water : an extensive molecular dynamics simulation with an ab initio polarizable potential (1993) (6)
- KGNMOL: A Program for Molecular Interactions (1989) (5)
- Supercomputers for Quantum Chemistry, Statistical Mechanics and Fluid Dynamics of Biological Systems (1986) (5)
- Monte carlo study of liquid water with two- and three-body ab initio potentials (2009) (5)
- Parallel processing with the loosely coupled array of processors system (1988) (5)
- Hydrogen bonding and the Compton profile of water (1974) (5)
- Symmetry properties of cross correlation functions in molecular liquids (1988) (5)
- Energetics and Hydration Structures of a Solvated Gramicidin A Transmembrane Channel for K+and Na+Cations. (1986) (5)
- Solving engineering problems in parallel with a loosely-coupled array of processors (1986) (5)
- Revision and extension of the HF-CC method (1999) (5)
- From Atoms to Large Chemical Systems with Computational Chemistry. Synthesis on Theoretical Methods and Computational Techniques (1996) (5)
- From atomic and molecular orbitals to chemical orbitals (2008) (5)
- Conformational studies on polynucleotide chains. IV. Backbone structure of ribonucleic acids (1979) (4)
- Effects of Long-Range Interactions in Zeolites-Like Systems: Dynamical Behavior of Water in Ferrierite From Molecular Dynamics Simulation (1989) (4)
- The Origin of the Molecular Atomization Energy Explained with the HF and HF-CC Models (2003) (4)
- Techniques for the compression of sequences of integer numbers and real numbers with fixed absolute precision (1993) (4)
- HYCOIN: Hylleraas Configuration Interaction Method Using Gaussian Functions (1989) (4)
- Electronic Devices from Molecules: Overview, Prospects and Theoretical Chemistry (1988) (4)
- Evolution of computational chemistry, the "launch pad" to scientific computational models: The early days from a personal account, the present status from the TACC-2012 congress, and eventual future applications from the global simulation approach (2012) (4)
- Anab initio pair potential for the interaction between a water molecule and a formate ion (1988) (4)
- Chemistry and computers: On research aims from my preparatory period until early 1991 (1992) (4)
- Study of the electronic structure of molecules. XXIII. Decomposition of correlation energy into atomic, covalent, ionic and van der Waals components (2001) (4)
- Solution of Large Scale Engineering Problems Using a Loosely Coupled Array of Processors (1988) (4)
- Large Scale Computations on the Loosely Coupled Array of Processors (1986) (4)
- Energy and density analysis on the H2 molecule from the united atom to dissociation: The Σ, Π, Δ, ϕ, and Γ manifolds (2010) (4)
- Comments on computational chemistry: From diatomic molecules to large biochemical systems (2005) (4)
- Two‐electron integral evaluation for uncontracted geometrical‐type Gaussian functions (1991) (3)
- Evolution of computers and simulations: from science and technology to the foundations of society (2014) (3)
- Theoretical and computational chemistry of complex systems: Solvation of DNA and proteins (2009) (3)
- Interaction of phospholipids (Lysophosphatidylethanolamines) with water and sodium cation (1986) (3)
- Molecular Dynamics Simulations of Fluid Flows (1990) (3)
- Preface: Theory and Applications in Computational Chemistry: The First Decade of the Second Millennium-Dedication to the Academic Editors of the International Journal of Quantum Chemistry (2012) (3)
- Orientational and rotational velocity correlation functions for water‐hydrating B‐ and Z‐DNA double helices (1989) (3)
- Non-empirical Pair Potentials for the Interaction Between Amino Acids (1986) (3)
- Liquid water: density of states spectra of solvated water molecules with specific coordination (1993) (3)
- Introduction to MOTECC-90 (1990) (3)
- Description of a Chemical System as a Set of m Fixed Nuclei and n Electrons (1976) (3)
- Monte Carlo liquid water simulations with four‐body interactions included (1984) (3)
- Molecular Interactions and Large Molecules with KGNMOL (1991) (2)
- Molecular dynamics computer simulation of the rod-like molecule methyl hexa-tri-yne: comparison with Doi/Edwards and Frenkel/Maguire theories (1988) (2)
- ANALYTICAL POTENTIALS FROM AB INITIO COMPUTATIONS FOR THE INTERACTION BETWEEN BIOMOLECULES. V. FORMYLTRIGLYCYL AMIDE AND WATER (1979) (2)
- On the absence of sample size effects in the computation of cross-correlation functions in liquid water (1989) (2)
- Electron Correlation Energy from Hartree-Fock-Type Densities (1989) (2)
- Global Ab Initio Simulations: Study of A Liquid As An Example (1986) (2)
- Molecular Dynamics Simulations with ab initio Interaction Potentials (1991) (2)
- Computational chemistry: Attempting to simulate large molecular systems (2005) (2)
- Langevin Dynamics Simulations of Biomolecules (1991) (2)
- Selected topics in molecular physics : proceedings of the international symposium at Ludwigsburg (Germany) from October 12-14, 1970 (1972) (2)
- Analytical Hartree‐Fock functions for positive ions from lithium to xenon (1974) (2)
- Simulated Water Structure. (1995) (2)
- Hydrodynamic Fluctuations in a Fluid under Constant Shear (1987) (2)
- A THEORETICAL STUDY ON THE WATER STRUCTURE FOR NUCLEIC ACIDS BASES AND BASE PAIRS IN SOLUTION AT T = 300 K (1980) (2)
- Study of the Electronic Structure of Molecules The Long Bottleneck (1974) (2)
- Study of the structure of molecular complexes. X. Dipole moment surface for the lithium–fluoride–water complex (1975) (2)
- Computer simulations of complex chemical systems. (1985) (2)
- Ab initio Pair Potentials for the Interactions Between Aliphatic Amino Acids. (1987) (2)
- COMMENTS ON THE TOPIC COMPUTATION OF LARGE MOLECULES (1996) (2)
- LCAP: Loosely Coupled Array of Processors Parallel Processing Software (1990) (2)
- Molecular dynamics simulation of direct laboratory frame cross correlations in spherical, plate‐like, and rod‐like molecules (1988) (2)
- Quantum Mechanical Simulations of Polymers for Molecular Electronics and Photonics (1987) (2)
- Theoretical and Computational Chemistry of Complex Systems (1980) (1)
- Ab initio pair potentials for the ionic lithium-formate system (1988) (1)
- Birefringence effects induced by optical saturation, dispersion effects in the far infra-red. (1989) (1)
- New Horizons for Computational Chemistry: Global Simulation Approach (1987) (1)
- Introduction to MOTECC-89 (1989) (1)
- Structure of the Incommensurately Modulated e Phase of the Layered Perovskite (NH3(C3H7)12MnCI4 (PAMC) at 130 K (1989) (1)
- Plea for Argentinians (1976) (1)
- Hydration of agarose double helix: A monte carlo simulation (2009) (1)
- Distribution of Matrix Elements for Wavefunction Computations of Large Molecular Systems (1982) (1)
- MONTE CARLO SIMULATION OF WATER INTERACTION WITH GRAMICIDIN A TRANSMEMBRANE CHANNEL : HYDROGEN BOND ANALYSIS (1984) (1)
- Thermodynamic quantities from quantum and classical mechanics (1991) (1)
- Molecular Dynamics Simulations of Biomolecules in Water (1986) (1)
- Extension of the Coulomb-Hole-Hartree-Fock theory to molecules (1995) (1)
- [8] Simulations of complex chemical systems☆ (1986) (1)
- Translational anisotropy induced by a circularly polarised laser field applied to liquid water (1989) (1)
- Ab Initio Self-Consistent Field-Molecular Orbital Calculations Including Long-Range Coulomb Effects: Alpha-Quartz and Defects (1987) (1)
- Study of the electronic structure of molecules. XI. Comments on some present aspects and tentative extrapolations (2009) (1)
- The solvent effect in enzyme—substrate interactions: Models of carboxypeptidase (2009) (1)
- Photoionization spectra of B‐DNA and Z‐DNA (2009) (1)
- Additional Hartree–Fock–Roothaan wavefunctions with 3d and 4d electrons (1977) (1)
- Diamagnetic bulk susceptibility data of CHFO Data extract from Landolt-Börnstein II/27B: Diamagnetic Susceptibility of Organic Compounds, Oils, Paraffins and Polyethylenes (2008) (0)
- ANALYTICAL POTENTIALS FROM ′AB INITIO′ COMPUTATIONS FOR THE INTERACTION BETWEEN BIOMOLECULES. 1. WATER WITH AMINO ACIDS (1977) (0)
- Remembering Björn O. Roos (2012) (0)
- Comments On Computational Chemistry, in General and Quantum Chemistry, in Particular (1996) (0)
- Analyses of Chemical Bonds (1980) (0)
- Water Structure from Computational Chemistry (1994) (0)
- Parallel Computing From Fermion to Hydro-dynamics: Water as an Example (1986) (0)
- Dirac‐fock basis set calculations for atoms and molecules (2008) (0)
- Back Matter for Volume 1456 (2012) (0)
- Electronic structure in molecules, especially in cyano compounds (2010) (0)
- Quantum Molecular Dynamics with Gaussian Basis Set (1991) (0)
- EFFECTS OF BOUNDARY CONDITIONSON STRUCTURE AND ENERGY CALCULATIONS (1987) (0)
- The discovery and classification of new laboratory frame cross correlation functions (1988) (0)
- COMPREHENSIVE ANALYSTS OF THE FIRST THREE PERIODS OF THE ATOMIC SYSTEM (1963) (0)
- Gaussian functions in Hylleraas-configuration interaction calculations. II. Potential curves for the /ital b/ /sup 3//summation//sup +//sub /ital u// and the /ital e/ /sup 3//summation//sup +//sub /ital u// states of hydrogen (1989) (0)
- Book Reviews Fluctuating molecules (1988) (0)
- Brownian Dynamics Simulations of a Complex Fluid System (1990) (0)
- ab-initio computations in biomolecules: electronic charge variations due to the solvent field (1980) (0)
- Interactive Molecular Graphics and Data Visualization for Computational Chemists (1993) (0)
- PROBABILITIES OF ALLOWED AND FORBIDDEN ELECTRONIC TRANSITIONS IN $C_{2}{^{*}}$ (1960) (0)
- HF–CC model for atoms and molecules† (2002) (0)
- Complexity Because of the Number of Components in the Chemical System (1980) (0)
- INTERACTION OF CALCIUM(2+) AND MAGNESIUM(2+) WITH IONOPHORES STUDIED BY USING A PAIR-POTENTIAL MODEL BASED ON AB INITIO CALCULATIONS (1983) (0)
- Computer simulations of hydrated proteins. (1989) (0)
- Solvent–solute interactions by quantum-mechanical and statistical mechanical simulations (1980) (0)
- AB INITIO CALCULATIONS FOR THE ELECTRONIC STRUCTURE OF CARBAZOLE AND 2,4,7-TRINITROFLUORENONE (1974) (0)
- A Parallel Supercomputer for Computational Chemistry (1985) (0)
- Protein Structure Prediction and Neural Networks (1992) (0)
- ON THE SCF‐LCAO‐MO AND THE SCF‐X(ALPHA)‐SW APPROXIMATIONS, COMPUTATION OF THE BARRIER TO INTERNAL ROTATION FOR ETHANE (1973) (0)
- Gaussian functions in hylleraas-CI calculations. I. Ground state energies for H/sub 2/, HeH/sup +/, and H/sup +//sub 3/ (1988) (0)
- Global Simulation on Vector and Parallel Supercomputers (1989) (0)
- Front Matter for Volume 1456 (2012) (0)
- ABUNDANCE OF THE C2 MOLECULE IN THE SOLAR REVERSING LAYER (1960) (0)
- Ab initio force field for simulations of proteins and nucleic acids: Application to molecular dynamics simulations in aqueous solution (1993) (0)
- TRANSITION PROBABILITIES FOR ELECTRONIC SPECTRA OF C2 (1960) (0)
- Erratum: Accurate theoretical modeling of NaCl [J. Chem. Phys. 84, 867 (1986)] (1988) (0)
- Complexity Because of the “Size” of the Largest Molecule in the System (1980) (0)
- The Hartree-Fock-Heitler-London and the Chemical Orbital Methods: Theory and Computational Verification. (2009) (0)
- Simulations of the solvent structure for macromolecules: solvation model for B-DNA and Na+-B-DNA double helix at 300 degrees K. (1981) (0)
- Structure of Liquid Water as a Test Case (1976) (0)
- ESTIMATE OF CORRELATION ENERGY IN ATOMS FROM THE SELF-CONSISTENT FIELD CALCULATIONS (1962) (0)
- Introduction to MOTECC-91 (1991) (0)
- INTER AND INTRAMOLECULAR INTERACTIONS THROUGH HYDROGEN BONDS: HARTREE FOCK CALCULATIONS OF VIBRATIONAL PROPERTIES (1976) (0)
- Towards More Realistic Computer Simulations in Theoretical Molecular Biology (1981) (0)
- Gaussian functions in Hylleraas-configuration interaction calculations. III. Wave functions for the /ital X/ /sup 1//summation//sup +//sub /ital g// state of hydrogen (1989) (0)
- SIMPLE AND TRANSFERABLE ANALYTICAL POTENTIALS TO DESCRIBE INTERACTION BETWEEN MOLECULES (1977) (0)
- The Hartree‐Fock‐Heitler‐London Method with Applications to First and Second Row Diatomic Hydrides and Homopolar Molecules (2008) (0)
- Hydrodynamic Fluctuations in Dilute Gas (1986) (0)
- From electron and nuclei to atoms to molecules to macromolecules (1991) (0)
- ELECTRONIC STRUCTURE OF TTF (TETRATHIOFULVALENE)-TCNQ COMPLEX (1976) (0)
- Representation of a chemical system of interacting species: Ions and biomolecules in solution, as an example (2010) (0)
- Extrapolations on Ab Initio Computational Chemistry (2008) (0)
- Nonorthogonal orbitals; the Hartree–Fock–Heitler–London method and preliminary applications (2012) (0)
- Simulations of complex chemical systems. (1986) (0)
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