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General atomic and molecular electronic structure system
A description of the ab initio quantum chemistry package GAMESS is presented. Chemical systems containing atoms through radon can be treated with wave functions ranging from the simplest closed‐shellExpand
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COMET: Code Offload by Migrating Execution Transparently
In this paper we introduce a runtime system to allow unmodified multi-threaded applications to use multiple machines. The system allows threads to migrate freely between machines depending on theExpand
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Chapter 41 – Advances in electronic structure theory: GAMESS a decade later
Publisher Summary This chapter focuses on the new developments in electronic structure theory during the past decade. These developments include new methods in quantum mechanics, including approachesExpand
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MacMolPlt: a graphical user interface for GAMESS.
A description of MacMolPlt, a graphical user interface for the General Atomic and Molecular Electronic Structure System, GAMESS, is presented. Major features include an input builder for GAMESS; andExpand
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Chlorine activation indoors and outdoors via surface-mediated reactions of nitrogen oxides with hydrogen chloride
Gaseous HCl generated from a variety of sources is ubiquitous in both outdoor and indoor air. Oxides of nitrogen (NOy) are also globally distributed, because NO formed in combustion processes isExpand
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Fragmentation methods: a route to accurate calculations on large systems.
Fragmentation Methods: A Route to Accurate Calculations on Large Systems Mark S. Gordon,* Dmitri G. Fedorov, Spencer R. Pruitt, and Lyudmila V. Slipchenko Department of Chemistry and Ames Laboratory,Expand
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The polarizable continuum model (PCM) interfaced with the fragment molecular orbital method (FMO)
The polarizable continuum model (PCM) for the description of solvent effects is combined with the fragment molecular orbital (FMO) method at several levels of theory, using a many‐body expansion ofExpand
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Hygroscopic growth and deliquescence of NaCl nanoparticles mixed with surfactant SDS.
Several complementary experimental and theoretical methodologies were used to explore water uptake on sodium chloride (NaCl) particles containing varying amounts of sodium dodecyl sulfate (SDS) toExpand
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The Effective Fragment Potential Method: A QM-Based MM Approach to Modeling Environmental Effects in Chemistry
The effective fragment potential (EFP) method is described and its capabilities illustrated using several applications. The original method, EFP1, was primarily developed to describe aqueousExpand
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