596 citations
- Sandia National Laboratories CaliforniaUS28 papers
- Los Alamos National LaboratoryUS7 papers
- Princeton UniversityUS6 papers
- University of Maryland, College ParkUS5 papers
- Johannes Kepler University of LinzAT4 papers
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- Centre National de la Recherche ScientifiqueFR3 papers
- Energetics (United States)US3 papers
- Imperial College LondonGB3 papers
- Institute of PhysicsPL3 papers
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Showing physics.chem-phShow all
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physics.chem-ph2013
Case study of Rb+(aq), quasi-chemical theory of ion hydration, and the no split occupancies rule
D. Sabo, D. Jiao, S. Varma +2
Quasi-chemical theory applied to ion hydration combines statistical mechanical theory, electronic structure calculations, and molecular simulation, disciplines which are individual…
physics.chem-ph2009
Calculation of chemical reaction energies using the AM05 density functional
Richard P. Muller, Ann E. Mattsson, Curtis L. Janssen
We present results that compare the accuracy of the AM05 density functional to a set of chemical reaction energies. The reactions were generated from the singlet species in the wel…
physics.chem-ph2003★ 7 cited
Inner Shell Definition and Absolute Hydration Free Energy of K+(aq) on the Basis of Quasi-chemical Theory and Ab Initio Molecular Dynamics
Susan B. Rempe, D. Asthagiri, Lawrence R. Pratt
K+(aq) ion is an integral component of many cellular processes, amongst which the most important, perhaps, is its role in transmitting electrical impulses along the nerve. Understa…