A. Rappé

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UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations

W. Goddard, A. Rappé, C. Casewit, 1992 .

Charge equilibration for molecular dynamics simulations

W. Goddard, A. Rappé, 1991 .

Activation of dihydrogen by scandium ions

A. Rappé, T. H. Upton, 1986 .

Doublet Ground State in a Vanadium(II) Complex: Redox and Coordinative Noninnocence of Tripodal Ligand Architecture.

A. Rappé, M. P. Shores, Justin P Joyce, 2022, Inorganic chemistry.

Long-Lived Mixed 2MLCT/MC States in Antiferromagnetically Coupled d3 Vanadium(II) Bipyridine and Phenanthroline Complexes.

A. Rappé, N. Damrauer, M. P. Shores, 2020, Inorganic chemistry.

Force Field Model of Periodic Trends in Biomolecular Halogen Bonds.

A. Rappé, P. S. Ho, M. Scholfield, 2015, The journal of physical chemistry. B.

Molecular Mechanics Across Chemistry

A. Rappé, C. Casewit, Anthony K. Rappé, 1997 .

pi-Stacking interactions. Alive and well in proteins.

G. McGaughey, A. Rappé, M. Gagne, 1998, The Journal of biological chemistry.

Theoretical Studies of Reactions at Transition Metal Centers

W. Goddard, A. Rappé, 1981 .

Molecular mechanics studies of coenzyme B12 complexes with constrained CoN(axial-base) bond lengths: introduction of the universal force field (UFF) to coenzyme B12 chemistry and its use to probe the plausibility of an axial-base-induced, ground-state corrin butterfly conformational steric effect

A. Rappé, R. Finke, Anthony K. Rappé, 2000 .

Anionic guest-dependent slow magnetic relaxation in Co(ii) tripodal iminopyridine complexes.

A. Rappé, M. P. Shores, Indrani Bhowmick, 2019, Dalton transactions.

Mechanism of metathesis and epoxidation in chromium and molybdenum complexes containing methyl-oxo bonds

W. Goddard, A. Rappé, 1980 .

Syntheses and photophysical investigations of Cr(III) hexadentate iminopyridine complexes and their tris(bidentate) analogues.

A. Rappé, N. Damrauer, M. P. Shores, 2013, Inorganic chemistry.

Structural and electronic comparison of 1st row transition metal complexes of a tripodal iminopyridine ligand.

A. Rappé, M. P. Shores, Ashley M. McDaniel, 2012, Inorganic chemistry.

Topological and electronic influences on magnetic exchange coupling in Fe(III) ethynylbenzene dendritic building blocks.

A. Rappé, M. P. Shores, Wesley A. Hoffert, 2011, Journal of the American Chemical Society.

Isotopomeric Elucidation of the Mechanism of Temperature Sensitivity in 59Co NMR Molecular Thermometers.

Joseph M. Zadrozny, A. Rappé, Tyler M Ozvat, 2021, Inorganic chemistry.

EXAFS investigations of temperature-dependent structure in cobalt-59 molecular NMR thermometers.

Joseph M. Zadrozny, A. Rappé, G. E. Sterbinsky, 2020, Dalton transactions.

Highly Strained Iron(II) Polypyridines: Exploiting the Quintet Manifold To Extend the Lifetime of MLCT Excited States.

A. Rappé, N. Damrauer, Samuel G Shepard, 2016, Journal of the American Chemical Society.

Evidence for Reagent-Induced Spin-State Switching in Tripodal Fe(II) Iminopyridine Complexes.

A. Rappé, M. P. Shores, Justin P Joyce, 2019, Inorganic chemistry.

Detection of an Energy-Transfer Pathway in Cr-Photoredox Catalysis

A. Rappé, N. Damrauer, M. P. Shores, 2018, ACS Catalysis.

The Effective Continuum Properties of Carbon and Inorganic Nanotubes

A. Rappé, P. Heyliger, F. Ramirez, 2003 .

Olefin metathesis - a mechanistic study of high-valent Group VI catalysts

W. Goddard, A. Rappé, 1982 .

Bivalent spectator oxo bonds in metathesis and epoxidation alkenes

W. Goddard, A. Rappé, 1980, Nature.

Catalyst Structure and Polymer Tacticity: The Theory Behind Site Control in Propylene Polymerization

A. Rappé, O. Polyakov, L. Bormann-Rochotte, 2007 .

π-Stacking as a Control Element in the (2-PhInd)2Zr Elastomeric Polypropylene Catalyst

A. Rappé, M. A. Pietsch, 1996 .

.pi.-Stacking and the platinum-catalyzed asymmetric hydroformylation reaction: a molecular modeling study

A. Rappé, C. Casewit, L. Castonguay, 1991 .

π-Stacking Interactions

G. McGaughey, A. Rappé, M. Gagne, 1998, The Journal of Biological Chemistry.

Vibrational frequencies of transition metal chloride and oxo compounds using effective core potential analytic second derivatives

T. Russo, A. Rappé, P. Hay, 1995 .

Intramolecular charge transfer in a trinuclear iron ene-triyne complex.

A. Rappé, M. P. Shores, Wesley A. Hoffert, 2010, Chemical communications.

Hydrocarbon oxidation by high-valent Group VI oxides

W. Goddard, A. Rappé, 1982 .

Experimental evidence for magnetic exchange in di- and trinuclear uranium(IV) ethynylbenzene complexes.

A. Rappé, M. P. Shores, B. Newell, 2010, Inorganic chemistry.

A. Rappé, M. P. Shores, Justin P Joyce, 2017 .

Theoretical characterization of deNOx catalysis: The initial nitrogen coupling step

A. Rappé, C. Casewit, 1984 .

Toward steric control of guest binding modality: a cationic Co(ii) complex exhibiting cation binding and zero-field relaxation.

A. Rappé, M. P. Shores, Indrani Bhowmick, 2017, Chemical communications.

Incinerability of Pfoa and Hfpo-Da: Mechanisms, Kinetics, and Thermal Stability Ranking

A. Rappé, J. Blotevogel, R. Giraud, 2022, SSRN Electronic Journal.

Titanocyclobutane: structural considerations

W. Goddard, A. Rappé, 1982 .

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)

A. Rappé, T. H. Upton, 1985 .

Ab initio calculation of the magnetic exchange interactions in (.mu.-oxo)diiron(III) systems using a broken symmetry wave function

A. Rappé, T. H. Upton, S. Gorun, 1992 .

Modeling metal-catalyzed olefin polymerization.

A. Rappé, C. Casewit, W. M. Skiff, 2000, Chemical reviews.

Application of a universal force field to metal complexes

A. Rappé, C. Casewit, K. Colwell, 1993 .

Predicted structure selectivity trends: propylene polymerization with substituted rac-(1,2-ethylenebis(.eta.5-indenyl))zirconium(IV) catalysts

A. Rappé, Anthony K. Rappé, J. R. Hart, 1993 .

Ziegler-Natta catalysis. A theoretical study of the isotactic polymerization of propylene

A. Rappé, Anthony K. Rappé, Laurie A. Castonguay, 1992 .

Theoretical modeling of the mechanism of dioxygen activation and evolution by tetranuclear manganese complexes

A. Rappé, D. Proserpio, S. Gorun, 1993 .

Magnetic interactions in a three center, four electron system

A. Rappé, T. H. Upton, S. Gorun, 1992 .

Synthesis, structure, and reactivity of AlMe2(1-Me-CB11F11): An AlMe2+ cation-like species bonded to a superweak anion

S. Ivanov, A. Rappé, S. Strauss, 2012 .

Estimation of magnetic exchange coupling constants in bridged dimer complexes

A. Rappé, T. H. Upton, S. Gorun, 1992 .

APT a next generation QM-based reactive force field model

A. Rappé, C. Casewit, W. M. Skiff, 2007 .

Uncovering the Roles of Oxygen in Cr(III) Photoredox Catalysis.

A. Rappé, N. Damrauer, M. P. Shores, 2016, Journal of the American Chemical Society.

Theoretical study of the hydrogenation of metal-ligand .pi. bonds: reaction of methylenetitanium dichloride (Cl2Ti:CH2) with hydrogen to form dichloromethyltitanium hydride (Cl2TiHCH3)

A. Rappé, 1987 .

Reaction energetics of a dissociative olefin metathesis mechanism for dichlorotitanacyclobutane

A. Rappé, T. H. Upton, 1984 .

Methanation of CO over Ni catalyst: A theoretical study

W. Goddard, A. Rappé, T. H. Upton, 1977 .

Toward an Understanding of Zeolite Y as a Cracking Catalyst with the Use of Periodic Charge Equilibration

A. Rappé, S. Ramachandran, T. Lenz, 1996 .

Theoretical characterization of nitrogen fixation: initial dinitrogen activation

A. Rappé, 1984 .

Flexible d basis sets for Sc through Cu

William A. Goddard, W. Goddard, A. Rappé, 1981 .

Protobranching as repulsion-induced attraction: a prototype for geminal stabilization.

A. Rappé, M. P. Shores, Justin P Joyce, 2020, Physical chemistry chemical physics : PCCP.

Ab Initio Calculation of Nonbonded Interactions: Are We There Yet?

A. Rappé, E. Bernstein, Anthony K. Rappé, 2000 .

Application of a Universal Force Field to Organic Molecules

A. Rappé, C. Casewit, K. Colwell, 1992 .

Perfluorinated Taddol Phosphoramidite as an L,Z-Ligand on Rh(I) and Co(-I): Evidence for Bidentate Coordination via Metal-C6F5 Interaction.

A. Rappé, T. Rovis, D. Dalton, 2013, Chemical science.

Mechanism of chromyl chloride epoxidation.

A. Rappé, Shuzhou Li, 2003, Journal of the American Chemical Society.

Calculation of the electron affinity of TeF6

A. Rappé, 1986 .

Insertion of carbon monoxide into the Sc-H bond of Cl/sub 2/ScH

A. Rappé, 1987 .

Scalable Anisotropic Shape and Electrostatic Models for Biological Bromine Halogen Bonds.

A. Rappé, P. S. Ho, M. Carter, 2012, Journal of chemical theory and computation.

Hydrogen Bond Enhanced Halogen Bonds: A Synergistic Interaction in Chemistry and Biochemistry.

Orion B. Berryman, A. Rappé, P. S. Ho, 2019, Accounts of chemical research.

Vibrational modes of free nanoparticles: from atomic to continuum scales.

A. Rappé, P. Heyliger, R. G. Leisure, 2008, The Journal of the Acoustical Society of America.

Vectorization of quantum chemical algorithms: MC‐SCF procedures

A. Rappé, Anthony K. Rappé, 1984 .

Density functional theory study of small vanadium oxide clusters.

A. Rappé, E. Jakubikova, E. Bernstein, 2007, The journal of physical chemistry. A.

Application of a universal force field to main group compounds

A. Rappé, C. Casewit, K. Colwell, 1992 .

Sketching a path through the hydrocarbon oxidation maze

A. Rappé, 2004 .

Sterics, the core of intermolecular interactions

A. Rappé, Justin P Joyce, M. Billman, 2021 .

Dicyanamide Anion Reports on Water Induced Local Structural and Dynamic Heterogeneity in Ionic Liquid Mixtures.

Amber T. Krummel, A. Rappé, B. Luther, 2023, Journal of Physical Chemistry B.

van der Waals functional forms for molecular simulations

A. Rappé, J. R. Hart, 1992 .

Unusual electronic effects imparted by bridging dinitrogen: an experimental and theoretical investigation.

A. Rappé, M. P. Shores, Wesley A. Hoffert, 2010, Inorganic chemistry.

A Reduced Generalized Force Field for Biological Halogen Bonds.

A. Rappé, P. S. Ho, M. C. Ford, 2021, Journal of chemical theory and computation.

The shape and Hamiltonian consistent (SHC) effective potentials

W. Goddard, A. Rappé, T. Smedley, 1981 .

Generalized valence bond studies of the electronic states of methylenenickel and methylnickel

W. Goddard, A. Rappé, 1977 .

Rff, Conceptual Development of a Full Periodic Table Force Field for Studying Reaction Potential Surfaces

A. Rappé, W. M. Skiff, J. R. Hart, 1997 .

Electronic and molecular structure of pentafluorooxotellurate(1

A. Rappé, S. Strauss, O. P. Anderson, 1988 .

Electronic and Molecular Structure of OTeF‐ 5.

A. Rappé, S. Strauss, O. P. Anderson, 1988 .

Ligand Control of 59Co Nuclear Spin Relaxation Thermometry

Joseph M. Zadrozny, A. Rappé, Tyler M Ozvat, 2020, Magnetochemistry.

.SIGMA. Metathesis reactions involving Group 3 and 13 metals. Cl2MH + H2 and Cl2MCH3 + CH4, M = Al and Sc

A. Rappé, T. H. Upton, 1992 .

Insertion, hydrogen-deuterium exchange, and .sigma.-bond metathesis reactions of acetylene with dichloroscandium hydride

A. Rappé, 1990 .

Electronic Structures of Cr(III) and V(II) Polypyridyl Systems: Undertones in an Isoelectronic Analogy.

A. Rappé, M. P. Shores, Justin P Joyce, 2021, Inorganic chemistry.

The Mechanism of C-H Bond Oxidation by Aqueous Permanganate.

T. Sale, A. Rappé, A. N. Mayeno, 2018, Environmental science & technology.

Exploration of basis set issues for calculation of intermolecular interactions.

A. Rappé, E. Jakubikova, E. Bernstein, 2006, The journal of physical chemistry. A.

Force Field Model of Periodic Trends in Biomolecular Halogen Bonds.

A. Rappé, M. Scholfield, M. Billman, 2015, The journal of physical chemistry. B.

A THEORETICAL BASIS FOR LOW BARRIERS IN TRANSITION-METAL COMPLEX 2Π + 2Π REACTIONS: THE ISOMERIZATION OF THE DICYCLOPENTADIENYLTITANIUM COMPLEX CP2TIC3H6 TO CP2TICH2(C2H4)

A. Rappé, T. H. Upton, 1985 .