Simulation for All: The Atomic, Molecular, and Optical Science Gateway von Hamilton, Kathryn R., Bartschat, Klaus, Douguet, Nicolas, Pamidighantam, Sudhakar V., Schneider, Barry I., Schneider, Barry I., Wainer, Gabriel A.

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Analytical shape computation of macromolecules: I. molecular area and volume through alpha shape von Liang, Jie, Edelsbrunner, Herbert, Fu, Ping, Sudhakar, Pamidighantam V., Subramaniam, Shankar

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Analytical shape computation of macromolecules: II. Inaccessible cavities in proteins von Liang, Jie, Edelsbrunner, Herbert, Fu, Ping, Sudhakar, Pamidighantam V., Subramaniam, Shankar

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Bridged and Open Carbocation Structures as a Function of the Correlation Level in ab Initio Calculations:  The 4-Methyl-2-pentyl Cation von Fǎrcaşiu, Dan, Lukinskas, Povilas, Pamidighantam, Sudhakar V

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Nature of bonding in phosphazoylides. A comparative study of N2H4, NPH4, and P2H4 von Sudhakar, Pamidighantam V, Lammertsma, Koop

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Automation of the Charmm General Force Field for Drug-Like Molecules von Vanommeslaeghe, Kenno, Ghosh, Jayeeta, Polani, Narendra K., Sheetz, Michael, Pamidighantam, Sudhakar V., Connolly, John W.D., MacKerell, Alexander D.

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Singlet phosphinidene insertions in water, hydrogen sulfide, hydrogen fluoride, hydrogen chloride. Comparisons with carbene, nitrene, and silylene insertions von Sudhakar, Pamidighantam V, Lammertsma, Koop

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Singlet nitrene insertion into water, hydrogen sulfide, hydrogen fluoride, and hydrogen chloride von Sudhakar, Pamidighantam V, Lammertsma, Koop

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An Advanced Cyberinfrastructure for Atomic, Molecular, and Optical Science (AMOS): Democratizing AMOS for Research and Education von Hamilton, Kathryn, Bartschat, Klaus, Douguet, Nicolas, Pamidighantam, Sudhakar V., Schneider, Barry I.

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pi. and .sigma. complexation in C3X (X = Be, BH, Si) clusters: a study of bond stretch isomerism von Sudhakar, Pamidighantam V, Lammertsma, Koop

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Bond properties of Be3-7 clusters von SUDHAKAR, P. V, LAMMERTSMA, K

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Bond stretch isomerism in rhombic silicon carbide (C2Si2) von Sudhakar, Pamidighantam V, Guner, Osman F, Lammertsma, Koop

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THE INTERACTION BETWEEN WATER AND THE LIQUID-MERCURY SURFACE von SELLERS, H, SUDHAKAR, PV

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Rhombic C4. Does it contain the shortest nonbonding C-C distance ? von LAMMERTSMA, K, GÜNER, O. F, SUDHAKAR, P. V

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Geometry changes induced by negative hyperconjugative interactions involving carbonyl and thiocarbonyl groups von Sudhakar, Pamidighantam V., Chandrasekhar, Jayaraman

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Bond stretch isomerism in rhombic C2Si2 von SUDHAKAR, P. V, GÜNER, O. F, LAMMERTSMA, K

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Degenerate Li-H exchange in first-row hydrides: a charge density analysis von Sudhakar, Pamidighantam V., Lammertsma, Koop, von Ragué Schleyer, Paul

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Taking the Convergent Close-Coupling Method beyond Helium: The Utility of the Hartree-Fock Theory von Bray, Igor, Weber, Xavier, Fursa, Dmitry V., Kadyrov, Alisher S., Schneider, Barry I., Pamidighantam, Sudhakar, Cytowski, Maciej, Kheifets, Anatoli S.

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