Search Results - "Rappe, A. K."

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

“…We present calculations for the nonbonded interactions in the dimeric complexes:  methane dimer, ammonia dimer, water dimer, H2O·(NH3), CH4·(NH3), and (FHF)-…”
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UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations by Rappe, A. K, Casewit, C. J, Colwell, K. S, Goddard, W. A, Skiff, W. M

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

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Application of a universal force field to metal complexes by Rappe, A. K, Colwell, K. S, Casewit, C. J

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

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Ziegler-Natta catalysis. A theoretical study of the isotactic polymerization of propylene by Castonguay, L. A, Rappe, A. K

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Application of a universal force field to main group compounds by Casewit, C. J, Colwell, K. S, Rappe, A. K

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Insertion of carbon monoxide into the Sc-H bond of Cl2ScH by RAPPE, A. K

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Theoretical studies of organometallic processes: scientific visualization by Rappe, A. K., Castonguay, L. A.

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

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Theoretical characterization of nitrogen fixation: effect of ligand on the initial dinitrogen activation by Rappe, A. K

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

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

“…A representative set of high resolution x-ray crystal structures of nonhomologous proteins have been examined to determine the preferred positions and…”
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Charge equilibration for molecular dynamics simulations by Rappe, Anthony K, Goddard, William A

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pi.-Stacking and the platinum-catalyzed asymmetric hydroformylation reaction: a molecular modeling study by Castonguay, L. A, Rappe, A. K, Casewit, C. J

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

“…The relative reaction thermodynamics for the probable pathways leading to alkene epoxidation, cis-dihydroxylation, and C−C cleavage as well as alkenylation of…”
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Ab initio calculation of the magnetic exchange interactions in (.mu.-oxo)diiron(III) systems using a broken symmetry wave function by Hart, J. R, Rappe, A. K, Gorun, S. M, Upton, T. H

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

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APT a next generation QM-based reactive force field model by Rappé, A. K., Bormann-Rochotte, L. M., Wiser, D. C., Hart, J. R., Pietsch, M. A., Casewit, C. J., Skiff, W. M.

“…Modelling reactivity at the nanoscale is a major computational challenge. Both reactive force field and combined QM-MM methodologies have been and are being…”
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Structure of Os(CO)4(C2H4), an osmacyclopropane by Bender, Bruce R, Norton, Jack R, Miller, Mary M, Anderson, Oren P, Rappe, A. K

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