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General atomic and molecular electronic structure system
A description of the ab initio quantum chemistry package GAMESS is presented. Expand
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Gaussian 03, Revision E.01.
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A complete basis set model chemistry. VI. Use of density functional geometries and frequencies
The recently introduced complete basis set, CBS-Q, model chemistry is modified to use B3LYP hybrid density functional geometries and frequencies, which give both improved reliability (maximum errorExpand
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A complete basis set model chemistry. VII. Use of the minimum population localization method
It is shown that localization is necessary to preserve size consistency in nonlinear extrapolations of molecular energies. We demonstrate that the unphysical behavior of Mulliken populations obtainedExpand
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Combining Quantum Mechanics Methods with Molecular Mechanics Methods in ONIOM.
The purpose of this paper is 2-fold. First, we present several extensions to the ONIOM(QM:MM) scheme. In its original formulation, the electrostatic interaction between the regions is included at theExpand
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Effects of 2-chloro-9-(2-deoxy-2-fluoro-beta-D-arabinofuranosyl)adenine on K562 cellular metabolism and the inhibition of human ribonucleotide reductase and DNA polymerases by its 5'-triphosphate.
2-Chloro-9-(2-deoxy-2-fluoro-beta-D-arabinofuranosyl)-adenine (Cl-F-ara-A) has activity against the P388 tumor in mice on several different schedules. Biochemical studies with a chronic myelogenousExpand
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A complete basis set model chemistry. V. Extensions to six or more heavy atoms
The major source of error in most ab initio calculations of molecular energies is the truncation of the one‐electron basis set. Extrapolation to the complete basis set second‐order (CBS2) limit usingExpand
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Comparison of the Anti-Influenza Virus Activity of RWJ-270201 with Those of Oseltamivir and Zanamivir
ABSTRACT We have recently reported an influenza virus neuraminidase inhibitor, RWJ-270201 (BCX-1812), a novel cyclopentane derivative discovered through structure-based drug design. In this paper, weExpand
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