Analytical first and second energy derivatives of the generalized conductorlike screening model for free energy of solvation

Density-functional thermochemistry. III. The role of exact exchange

1993 • 95,597 citations

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

1988 • 93,162 citations

A new mixing of Hartree–Fock and local density-functional theories

1993 • 15,285 citations

COSMO: a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient

1993 • 8,787 citations

Electrostatic interaction of a solute with a continuum. A direct utilizaion of AB initio molecular potentials for the prevision of solvent effects

1981 • 8,267 citations

Molecular Interactions in Solution: An Overview of Methods Based on Continuous Distributions of the Solvent

1994 • 5,327 citations

The OPLS [optimized potentials for liquid simulations] potential functions for proteins, energy minimizations for crystals of cyclic peptides and crambin

1988 • 4,676 citations

AREAS, VOLUMES, PACKING, AND PROTEIN STRUCTURE

1977 • 2,631 citations

A combined quantum mechanical and molecular mechanical potential for molecular dynamics simulations

1990 • 2,379 citations

The performance of a family of density functional methods

1993 • 1,882 citations

A scaled particle theory of aqueous and nonaqueous solutions

1976 • 1,255 citations

A combined ab initio quantum mechanical and molecular mechanical method for carrying out simulations on complex molecular systems: Applications to the CH₃Cl + Cl⁻ exchange reaction and gas phase protonation of polyethers

1986 • 1,077 citations

Accurate First Principles Calculation of Molecular Charge Distributions and Solvation Energies from Ab Initio Quantum Mechanics and Continuum Dielectric Theory

1994 • 1,041 citations

Simulation of enzyme reactions using valence bond force fields and other hybrid quantum/classical approaches

1993 • 801 citations

A Priori Evaluation of Aqueous Polarization Effects through Monte Carlo QM-MM Simulations

1992 • 569 citations

Conformers of gaseous glycine

1992 • 347 citations

Computation of electrostatic forces on solvated molecules using the Poisson-Boltzmann equation

1993 • 335 citations

Dispersion and repulsion contributions to the solvation energy: Refinements to a simple computational model in the continuum approximation

1991 • 309 citations

A new method for incorporating solvent effect into the classical, ab initio molecular orbital and density functional theory frameworks for arbitrary shape cavity

1995 • 305 citations

Shape of Glycine

1995 • 237 citations

Conformational potential energy surface of glycine: a theoretical study

1991 • 234 citations

Glycine conformational analysis

1993 • 232 citations

Conformational energy of glycine in aqueous solutions and relative stability of the zwitterionic and neutral forms. An ab initio study

1984 • 219 citations

The glycine zwitterion does not exist in the gas phase: results from a detailed ab initio electronic structure study

1992 • 217 citations

Main conformer of gaseous glycine: molecular structure and rotational barrier from electron diffraction data and rotational constants

1991 • 198 citations

Theoretical chemistry in solution. Some results and perspectives of the continuum methods and in particular of the polarizable continuum model

1991 • 194 citations

Importance of correlation-gradient geometry optimization for molecular conformational analyses

1992 • 193 citations

Ab Initio Free Energy Perturbation Calculations of Solvation Free Energy Using the Frozen Density Functional Approach

1994 • 167 citations

Medium effects on the molecular electronic structure. I. The formulation of a theory for the estimation of a molecular electronic structure surrounded by an anisotropic medium

1987 • 167 citations

Potential energy surface of the SN2 reaction in hydrated clusters

1982 • 155 citations

Structure and stability of complexes of glycine and glycine methyl analogs with H+, Li+, and Na+

1992 • 149 citations

Analytical derivatives for molecular solutes. I. Hartree–Fock energy first derivatives with respect to external parameters in the polarizable continuum model

1994 • 133 citations

New Paths in the Molecular Orbital Approach to Solvation of Biological Molecules

1974 • 124 citations

Statistical Thermodynamics of Molecules with Orientation-Dependent Interactions in Homogeneous and Inhomogeneous Systems

1994 • 116 citations

Electron correlation and solvation effects. I. Basic formulation and preliminary attempt to include the electron correlation in the quantum mechanical polarizable continuum model so as to study solvation phenomena

1991 • 116 citations

Analytical derivatives for molecular solutes. II. Hartree–Fock energy first and second derivatives with respect to nuclear coordinates

1994 • 101 citations

Mass spectrometer study of evaporation of .alpha.-amino acids

1977 • 100 citations

Hydrogen bonding and internal rotation barriers of glycine and its zwitterions (hypothetical) in the gas phase

1992 • 96 citations

The implementation of density functional theory within the polarizable continuum model for solvation

1994 • 82 citations

Monte Carlo Computer Simulation of the Aqueous Hydration of the Glycine Zwitterion at 25°C

1984 • 69 citations

Ab initio self-consistent field calculations on some small amino acids

1980 • 62 citations

Electron correlation and solvation effects. II. The description of the vibrational properties of a water molecule in a dielectric given by the application of the polarizable continuum model with inclusion of correlation effects

1991 • 58 citations

Monte Carlo simulation studies of the solvation of ions. 2. Glycine zwitterion

1988 • 56 citations

An AM1 and PM3 molecular orbital and self-consistent reaction-field study of the aqueous solvation of glycine, alanine and proline in their neutral and zwitterionic forms

1991 • 54 citations

On the evaluation of the solvent polarization apparent charges in the polarizable continuum model: A new formulation

1995 • 52 citations

What is the energy difference between H2NCH2CO2H and +H3NCH2CO2-?

1980 • 42 citations

Medium effects on the molecular electronic structure

1988 • 40 citations

Theoretical determination of the gibbs energy of solution and transfer between immiscible solvents, with comments on the dynamics of phase transfer

1990 • 39 citations

Incorporation of reaction field effects into density functional calculations for molecules of arbitrary shape in solution

1994 • 38 citations

Polarizable continuum model calculations including electron correlation in the ab initio wavefunction

1993 • 37 citations

Electron correlation and solvation effects

1991 • 32 citations

Scaled quantum mechanical calculation of the vibrational structure of the solvated glycine zwitterion

1992 • 31 citations

MNDO effective charge model study of conformations of zwitterionic and neutral forms of glycine, alanine and serine in the gas phase and in solution

1990 • 30 citations

Vibrational structure of the solvated glycine zwitterion

1991 • 30 citations

Correlation and solvation effects. IV. A systematic analysis of the influence of cavity size and shape on solvation properties in the polarizable continuum model with electron correlation

1992 • 29 citations

On the ab initio geometry optimization of molecular solutes

1991 • 28 citations

General parameterization of a reaction field theory combined with the boundary element method

1994 • 26 citations

The crystal structure of dipotassium hydrogen diiodate(V) chloride

1972 • 10 citations