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Top Publications

Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields
The Journal of Physical Chemistry199422,660 citations
Self-consistent molecular orbital methods 25. Supplementary functions for Gaussian basis sets
The Journal of Chemical Physics19848,409 citationsFirst authorCorresponding
An efficient implementation of time-dependent density-functional theory for the calculation of excitation energies of large molecules
The Journal of Chemical Physics19985,042 citations
MP2 energy evaluation by direct methods
Chemical Physics Letters19882,777 citations
Using redundant internal coordinates to optimize equilibrium geometries and transition states
Journal of Computational Chemistry19962,725 citations
Toward a systematic molecular orbital theory for excited states
The Journal of Physical Chemistry19922,376 citations
A direct MP2 gradient method
Chemical Physics Letters19901,833 citationsFirst authorCorresponding
Semi-direct algorithms for the MP2 energy and gradient
Chemical Physics Letters19901,319 citationsFirst authorCorresponding
Solvent Effects. 5. Influence of Cavity Shape, Truncation of Electrostatics, and Electron Correlation on ab Initio Reaction Field Calculations
The Journal of Physical Chemistry19961,256 citations
The performance of the Becke—Lee—Yang—Parr (B—LYP) density functional theory with various basis sets
Chemical Physics Letters1992982 citations
Combining Quantum Mechanics Methods with Molecular Mechanics Methods in ONIOM
Journal of Chemical Theory and Computation2006956 citations
Polarizable Continuum Model (PCM) Calculations of Solvent Effects on Optical Rotations of Chiral Molecules
The Journal of Physical Chemistry A2002741 citations
A Density Functional with Spherical Atom Dispersion Terms
Journal of Chemical Theory and Computation2012610 citations