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Journal of the American Chemical Society|January 20, 2005
Where does the planar-to-nonplanar turnover occur in small gold clusters?Ryan M Olson, Sergey Varganov, Mark S Gordon, et al.Journal of Chemical Theory and Computation|April 9, 2025
Computation of Protein-Ligand Binding Free Energies with a Quantum Mechanics-Based Mining Minima AlgorithmMegan Schlinsog, Tosaporn Sattasathuchana, Peng Xu, et al.Journal of Chemical Theory and Computation|February 26, 2016
Importance of Three-Body Interactions in Molecular Dynamics Simulations of Water Demonstrated with the Fragment Molecular Orbital MethodSpencer R Pruitt, Hiroya Nakata, Takeshi Nagata, et al.Inorganic Chemistry|February 18, 2016
Computer-Aided Molecular Design of Bis-phosphine Oxide Lanthanide ExtractantsBilly W McCann, Nuwan De Silva, Theresa L Windus, et al.The Journal of Physical Chemistry. B|August 14, 2013
Ab initio study of molecular interactions in cellulose IαAjitha Devarajan, Sergiy Markutsya, Monica H Lamm, et al.The Journal of Physical Chemistry. A|November 12, 2010
Noncovalent interactions in extended systems described by the effective fragment potential method: theory and application to nucleobase oligomersDebashree Ghosh, Dmytro Kosenkov, Vitalii Vanovschi, et al.Journal of the American Chemical Society|January 22, 2004
Enthalpies of formation of gas-phase N3, N3-, N5+, and N5- from Ab initio molecular orbital theory, stability predictions for N5(+)N3(-) and N5(+)N5(-), and experimental evidence for the instability of N5(+)N3(-)David A Dixon, David Feller, Karl O Christe, et al.Journal of Chemical Theory and Computation|October 4, 2023
The General Atomic and Molecular Electronic Structure System (GAMESS): Novel Methods on Novel ArchitecturesFederico Zahariev, Peng Xu, Bryce M Westheimer, et al.The Journal of Chemical Physics|April 24, 2020
Recent developments in the general atomic and molecular electronic structure systemGiuseppe M J Barca, Colleen Bertoni, Laura Carrington, et al.Journal of the American Chemical Society|September 18, 2009
Intramolecular amide stacking and its competition with hydrogen bonding in a small foldamerWilliam H James, Christian W Müller, Evan G Buchanan, et al.Pageof 27