UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations AK Rappé, CJ Casewit, KS Colwell, WA Goddard III, WM Skiff Journal of the American chemical society 114 (25), 10024-10035, 1992 | 10927 | 1992 |
Charge equilibration for molecular dynamics simulations AK Rappe, WA Goddard III The Journal of Physical Chemistry 95 (8), 3358-3363, 1991 | 3639 | 1991 |
π-stacking interactions: alive and well in proteins GB McGaughey, M Gagné, AK Rappé Journal of Biological Chemistry 273 (25), 15458-15463, 1998 | 1353 | 1998 |
Application of a universal force field to organic molecules CJ Casewit, KS Colwell, AK Rappe Journal of the American chemical society 114 (25), 10035-10046, 1992 | 571 | 1992 |
Application of a universal force field to metal complexes AK Rappe, KS Colwell, CJ Casewit Inorganic Chemistry 32 (16), 3438-3450, 1993 | 561 | 1993 |
Ab initio calculation of nonbonded interactions: are we there yet? AK Rappe, ER Bernstein The Journal of Physical Chemistry A 104 (26), 6117-6128, 2000 | 400 | 2000 |
Application of a universal force field to main group compounds CJ Casewit, KS Colwell, AK Rappe Journal of the American Chemical Society 114 (25), 10046-10053, 1992 | 380 | 1992 |
Olefin metathesis-a mechanistic study of high-valent Group VI catalysts AK Rappe, WA Goddard III Journal of the American Chemical Society 104 (2), 448-456, 1982 | 372 | 1982 |
Molecular mechanics across chemistry AK Rappe, CJ Casewit University Science Books, 1997 | 357 | 1997 |
Ziegler-Natta catalysis. A theoretical study of the isotactic polymerization of propylene LA Castonguay, AK Rappe Journal of the American Chemical Society 114 (14), 5832-5842, 1992 | 335 | 1992 |
Modeling metal-catalyzed olefin polymerization AK Rappé, WM Skiff, CJ Casewit Chemical Reviews 100 (4), 1435-1456, 2000 | 331 | 2000 |
& Goddard, WA, III (1991) J AK Rappe Phys. Chem 95, 3358-3363, 0 | 272 | |
Hydrocarbon oxidation by high-valent Group VI oxides AK Rappe, WA Goddard III Journal of the American Chemical Society 104 (12), 3287-3294, 1982 | 250 | 1982 |
Flexible d basis sets for scandium through copper AK Rappe, TA Smedley, WA Goddard III The Journal of Physical Chemistry 85 (18), 2607-2611, 1981 | 194 | 1981 |
Goddard Iii WA, Skiff WM AK Rappe, CJ Casewit, KS Colwell J. Am. Chem. Soc. 1992, 114, 1992 | 176 | 1992 |
Uncovering the roles of oxygen in Cr (III) photoredox catalysis RF Higgins, SM Fatur, SG Shepard, SM Stevenson, DJ Boston, ... Journal of the American Chemical Society 138 (16), 5451-5464, 2016 | 144 | 2016 |
Hydrogen bond enhanced halogen bonds: a synergistic interaction in chemistry and biochemistry AMS Riel, RK Rowe, EN Ho, ACC Carlsson, AK Rappé, OB Berryman, ... Accounts of chemical research 52 (10), 2870-2880, 2019 | 135 | 2019 |
Mechanism of metathesis and epoxidation in chromium and molybdenum complexes containing methyl-oxo bonds AK Rappe, WA Goddard III Journal of the American Chemical Society 102 (15), 5114-5115, 1980 | 133 | 1980 |
Bivalent spectator oxo bonds in metathesis and epoxidation alkenes AK Rappé, WA Goddard III Nature 285 (5763), 311-312, 1980 | 115 | 1980 |
A theoretical basis for low barriers in transition-metal complex 2. pi.+ 2. pi. reactions: the isomerization of the dicyclopentadienyltitanium complex Cp2TiC3H6 to Cp2TiCH2 (C2H4) TH Upton, AK Rappé Journal of the American Chemical Society 107 (5), 1206-1218, 1985 | 112 | 1985 |