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Anthony Rappe
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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
107451992
Charge equilibration for molecular dynamics simulations
AK Rappe, WA Goddard III
The Journal of Physical Chemistry 95 (8), 3358-3363, 1991
37801991
π-stacking interactions: alive and well in proteins
GB McGaughey, M Gagné, AK Rappé
Journal of Biological Chemistry 273 (25), 15458-15463, 1998
13401998
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
5651992
Application of a universal force field to metal complexes
AK Rappe, KS Colwell, CJ Casewit
Inorganic Chemistry 32 (16), 3438-3450, 1993
5581993
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
4002000
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
3801992
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
3691982
Molecular mechanics across chemistry
AK Rappe, CJ Casewit
University Science Books, 1997
3531997
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
3401992
Modeling metal-catalyzed olefin polymerization
AK Rappé, WM Skiff, CJ Casewit
Chemical Reviews 100 (4), 1435-1456, 2000
3262000
Hydrocarbon oxidation by high-valent Group VI oxides
AK Rappe, WA Goddard III
Journal of the American Chemical Society 104 (12), 3287-3294, 1982
2511982
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
1931981
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
1402016
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
1331980
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
1232019
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
1151985
Bivalent spectator oxo bonds in metathesis and epoxidation alkenes
AK Rappé, WA Goddard III
Nature 285 (5763), 311-312, 1980
1151980
The shape and hamiltonian consistent (SHC) effective potentials
AK Rappe, TA Smedley, WA Goddard III
The Journal of Physical Chemistry 85 (12), 1662-1666, 1981
1031981
Predicted structure selectivity trends: propylene polymerization with substituted rac-(1, 2-ethylenebis (. eta. 5-indenyl)) zirconium (IV) catalysts
JR Hart, AK Rappé
Journal of the American Chemical Society 115 (14), 6159-6164, 1993
991993
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Articles 1–20