UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations von Rappe, A. K, Casewit, C. J, Colwell, K. S, Goddard, W. A, Skiff, W. M

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Ab Initio Calculation of Nonbonded Interactions:  Are We There Yet? von Rappé, A. K, Bernstein, E. R

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Modeling Metal-Catalyzed Olefin Polymerization von Rappé, A. K, Skiff, W. M, Casewit, C. J

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Application of a universal force field to organic molecules von Casewit, C. J, Colwell, K. S, Rappe, A. K

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pi-Stacking interactions. Alive and well in proteins von McGaughey, G B, Gagné, M, Rappé, A K

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Predicted structure selectivity trends: propylene polymerization with substituted rac-(1,2-ethylenebis(.eta.5-indenyl))zirconium(IV) catalysts von Hart, J. R, Rappe, A. K

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Theoretical characterization of nitrogen fixation: Initial dinitrogen activation von Rappe, A. K

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LReO3 Epoxidizes, cis-Dihydroxylates, and Cleaves Alkenes as Well as Alkenylates Aldehydes:  Toward an Understanding of Why von Pietsch, M. A, Russo, T. V, Murphy, R. B, Martin, R. L, Rappé, A. K

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SIGMA. Metathesis reactions involving Group 3 and 13 metals. Cl2MH + H2 and Cl2MCH3 + CH4, M = Al and Sc von Rappe, A. K, Upton, T. H

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Theoretical study of the hydrogenation of metal-ligand π bonds: reaction of Cl2TiCH2 with H2 to form Cl2TiHCH3 von RAPPE, A. K

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Insertion of carbon monoxide into the scandium-hydrogen bond of scandium dichloride hydride von Rappe, A. K

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Estimation of magnetic exchange coupling constants in bridged dimer complexes von Hart, J. R, Rappe, A. K, Gorun, S. M, Upton, T. H

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Calorimetric determination of differential integral heats of solution for a set of diastereomeric salt pairs von Buday, Z., Rappe, A. K., Lenz, T. G.

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Electronic and molecular structure of OTeF5 von MILLER, P. K, ABNEY, K. D, RAPPE, A. K, ANDERSON, O. P, STRAUSS, S. H

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Calculation of the electron affinity of TeF6 von RAPPE, A. K

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Theoretical modeling of the mechanism of dioxygen activation and evolution by tetranuclear manganese complexes von Proserpio, Davide M., Rappé, Anthony K., Gorun, Sergiu M.

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Modeling metal-catalyze olefin polymerization von Rappe, A K, Skiff, W M, Casewit, C J

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Electronic and molecular structure of pentafluorooxotellurate(1-) von Miller, P. K, Abney, K. D, Rappe, A. K, Anderson, O. P, Strauss, S. H

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Van der Waals functional forms for molecular simulations von HART, J. R, RAPPE, A. K

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Vectorization of quantum chemical algorithms: MC-SCF procedures von Rappé, A. K.

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