Molecular Applications of Coupled Cluster and Many-Body Perturbation Methods von Bartlett, Rodney J, III, George D Purvis

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C2V Insertion pathway for BeH2: A test problem for the coupled-cluster single and double excitation model von Purvis III, George D., Shepard, Ron, Brown, Franklin B., Bartlett, Rodney J.

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SYSTEM, METHOD AND PROGRAM FOR CALCULATING POTENTIAL OF MEAN FORCE (PMF) SCORE OF PROTEIN LIGAND COMPLEX von PURVIS GEORGE D III

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Localized orbitals in the coupled cluster singles and doubles model von Laidig, William D., Purvis III, George D., Bartlett, Rodney J.

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ELECTRON CORRELATION IN LARGE MOLECULES WITH MANY-BODY METHODS von Bartlett, Rodney J., Purvis III, George D.

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Using density gradients to map atomic structure on molecular isodensities von Purvis III, George D., Culberson, Chris

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Proton transfer and triol formation in the simulation of GABA solvation von Purvis III, George D., King, James W.

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An optimizing interpreter for multidimensional products in computational chemistry von Cole, Samuel J., Purvis III, George D.

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An investigation into the specificity of soman analogues toward the antibody BE2 using electrostatic potentials von Culberson, John C., Purvis III, George D., Zerner, Michael C., Seiders, Barbara A.

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A quantum mechanical investigation into the fine specificity of the antibodies to soman, BE2, and CC1 von Seiders, Barbara A., Brimfield, Alan A., Hunter, Kenneth, Zerner, Michael C., Purvis III, George D., Daniel Edwards, W.

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Accurate binding energies of diborane, borane carbonyl, and borazane determined by many-body perturbation theory von Redmon, Lynn T, Purvis, George D, Bartlett, Rodney J

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Correlated calculation of the interaction in the nitromethane dimer von COLE, S. J, SZALEWICZ, K, PURVIS, G. D. III, BARTLETT, R. J

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Singlet-triplet energy gap in methylene using many-body methods von Cole, Samuel J., Purvis, George D., Bartlett, Rodney J.

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Low-lying electronic states of unsaturated carbenes. Comparison with methylene von Kenney, John W, Simons, Jack, Purvis, George D, Bartlett, Rodney J

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Vibrational excitation from heterogeneous catalysis von Purvis, George D, Redmon, Michael J, Woken, Jr

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A quantum mechanical investigation into the fine specificity of the antibodies to soman, BE2, and CC1 von Seiders, Barbara A., Brimfield, Alan A., Hunter, Kenneth, Zerner, Michael C., Purvism III, George D., Edwards, W. Daniel

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