Anthony K. Rappe - Publications

Colorado State University, Fort Collins, CO 
Inorganic Chemistry, Polymer Chemistry

46 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2020 Dill RD, Portillo RI, Shepard SG, Shores MP, Rappé AK, Damrauer NH. Long-Lived Mixed MLCT/MC States in Antiferromagnetically Coupled d Vanadium(II) Bipyridine and Phenanthroline Complexes. Inorganic Chemistry. PMID 32886504 DOI: 10.1021/Acs.Inorgchem.0C01950  0.307
2020 Joyce JP, Shores MP, Rappè AK. Protobranching as repulsion-induced attraction: a prototype for geminal stabilization. Physical Chemistry Chemical Physics : Pccp. PMID 32676632 DOI: 10.1039/D0Cp02193H  0.334
2020 Ozvat TM, Sterbinsky GE, Campanella AJ, Rappé AK, Zadrozny JM. EXAFS investigations of temperature-dependent structure in cobalt-59 molecular NMR thermometers. Dalton Transactions (Cambridge, England : 2003). PMID 32478347 DOI: 10.1039/D0Dt01391A  0.308
2019 Riel AMS, Rowe RK, Ho EN, Carlsson AC, Rappé AK, Berryman OB, Ho PS. Hydrogen Bond Enhanced Halogen Bonds: A Synergistic Interaction in Chemistry and Biochemistry. Accounts of Chemical Research. PMID 31318520 DOI: 10.1021/Acs.Accounts.9B00189  0.345
2019 Ozumerzifon TJ, Higgins RF, Joyce JP, Kolanowski JL, Rappé AK, Shores MP. Evidence for Reagent-Induced Spin-State Switching in Tripodal Fe(II) Iminopyridine Complexes. Inorganic Chemistry. PMID 31135140 DOI: 10.1021/Acs.Inorgchem.9B00340  0.314
2019 Klug CM, Ozumerzifon TJ, Bhowmick I, Livesay BN, Rappé AK, Shores MP. Anionic guest-dependent slow magnetic relaxation in Co(ii) tripodal iminopyridine complexes. Dalton Transactions (Cambridge, England : 2003). PMID 30843557 DOI: 10.1039/C9Dt00739C  0.309
2018 Bhowmick I, Roehl AJ, Neilson JR, Rappé AK, Shores MP. Slow magnetic relaxation in octahedral low-spin Ni(iii) complexes. Chemical Science. 9: 6564-6571. PMID 30310588 DOI: 10.1039/C7Sc04482H  0.304
2018 Blotevogel J, Rappé AK, Mayeno AN, Sale TC, Borch T. The Mechanism of C-H Bond Oxidation by Aqueous Permanganate. Environmental Science & Technology. PMID 30088922 DOI: 10.1021/Acs.Est.8B03157  0.327
2016 Higgins RF, Fatur SM, Shepard SG, Stevenson SM, Boston DJ, Ferreira EM, Damrauer NH, Rappe AK, Shores MP. Uncovering the Roles of Oxygen in Cr(III) Photoredox Catalysis. Journal of the American Chemical Society. PMID 27031511 DOI: 10.1021/Jacs.6B02723  0.319
2014 Scholfield MR, Ford MC, Vander Zanden CM, Billman MM, Ho PS, Rappé AK. Force Field Model of Periodic Trends in Biomolecular Halogen Bonds. The Journal of Physical Chemistry. B. PMID 25338128 DOI: 10.1021/Jp509003R  0.358
2013 Dalton DM, Rappé AK, Rovis T. Perfluorinated Taddol Phosphoramidite as an L,Z-Ligand on Rh(I) and Co(-I): Evidence for Bidentate Coordination via Metal-C6F5 Interaction. Chemical Science (Royal Society of Chemistry : 2010). 4: 2062-2070. PMID 23671790 DOI: 10.1039/C3Sc50271F  0.313
2012 Carter M, Rappé AK, Ho PS. Scalable Anisotropic Shape and Electrostatic Models for Biological Bromine Halogen Bonds. Journal of Chemical Theory and Computation. 8: 2461-73. PMID 26588975 DOI: 10.1021/Ct3001969  0.376
2012 McDaniel AM, Rappé AK, Shores MP. Structural and electronic comparison of 1st row transition metal complexes of a tripodal iminopyridine ligand. Inorganic Chemistry. 51: 12493-502. PMID 23136902 DOI: 10.1021/Ic301909U  0.326
2011 Hoffert WA, Rappé AK, Shores MP. Topological and electronic influences on magnetic exchange coupling in Fe(III) ethynylbenzene dendritic building blocks. Journal of the American Chemical Society. 133: 20823-36. PMID 22066942 DOI: 10.1021/Ja206735Y  0.336
2010 Hoffert WA, Rappé AK, Shores MP. Unusual electronic effects imparted by bridging dinitrogen: an experimental and theoretical investigation. Inorganic Chemistry. 49: 9497-507. PMID 20843076 DOI: 10.1021/Ic101528D  0.312
2010 Hoffert WA, Rappé AK, Shores MP. Intramolecular charge transfer in a trinuclear iron ene-triyne complex. Chemical Communications (Cambridge, England). 46: 4710-2. PMID 20485826 DOI: 10.1039/C0Cc00202J  0.307
2010 Newell BS, Rappé AK, Shores MP. Experimental evidence for magnetic exchange in di- and trinuclear uranium(IV) ethynylbenzene complexes. Inorganic Chemistry. 49: 1595-606. PMID 20085270 DOI: 10.1021/Ic901986W  0.324
2007 Jakubikova E, Rappé AK, Bernstein ER. Density functional theory study of small vanadium oxide clusters. The Journal of Physical Chemistry. A. 111: 12938-43. PMID 18004823 DOI: 10.1021/Jp0745844  0.639
2006 Jakubikova E, Rappé AK, Bernstein ER. Exploration of basis set issues for calculation of intermolecular interactions. The Journal of Physical Chemistry. A. 110: 9529-41. PMID 16884185 DOI: 10.1021/Jp0680239  0.661
2004 Rappé AK. Sketching a path through the hydrocarbon oxidation maze Molecular Physics. 102: 289-299. DOI: 10.1080/00268970410001655862  0.325
2003 Rappe AK, Li S. Mechanism of chromyl chloride epoxidation. Journal of the American Chemical Society. 125: 11188-9. PMID 16220927 DOI: 10.1021/Ja036086O  0.326
2000 Rappé AK, Bernstein ER. Ab initio calculation of nonbonded interactions: Are we there yet? Journal of Physical Chemistry A. 104: 6117-6128. DOI: 10.1021/Jp0008997  0.532
2000 Sirovatka JM, Rappé AK, Finke RG. Molecular mechanics studies of coenzyme B12 complexes with constrained Co-N(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 Inorganica Chimica Acta. 300: 545-555. DOI: 10.1016/S0020-1693(00)00025-6  0.34
1995 Russo TV, Martin RL, Hay PJ, Rappé AK. Vibrational frequencies of transition metal chloride and oxo compounds using effective core potential analytic second derivatives The Journal of Chemical Physics. 102: 9315-9321. DOI: 10.1063/1.468798  0.601
1993 Rappe AK, Colwell KS, Casewit CJ. Application of a universal force field to metal complexes Inorganic Chemistry. 32: 3438-3450. DOI: 10.1021/Ic00068A012  0.336
1993 Proserpio DM, Rappé AK, Gorun SM. Theoretical modeling of the mechanism of dioxygen activation and evolution by tetranuclear manganese complexes Inorganica Chimica Acta. 213: 319-324. DOI: 10.1016/S0020-1693(00)83842-6  0.363
1992 Casewit CJ, Colwell KS, Rappe AK. Application of a universal force field to main group compounds Journal of the American Chemical Society. 114: 10046-10053. DOI: 10.1021/Ja00051A042  0.304
1992 Rappe AK, Casewit CJ, Colwell KS, Goddard WA, Skiff WM. UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations Journal of the American Chemical Society. 114: 10024-10035. DOI: 10.1021/Ja00051A040  0.371
1992 Castonguay LA, Rappe AK. Ziegler-Natta catalysis. A theoretical study of the isotactic polymerization of propylene Journal of the American Chemical Society. 114: 5832-5842. DOI: 10.1021/Ja00040A053  0.315
1992 Hart JR, Rappe AK, Gorun SM, Upton TH. Estimation of magnetic exchange coupling constants in bridged dimer complexes The Journal of Physical Chemistry. 96: 6264-6269. DOI: 10.1021/J100194A032  0.35
1992 Hart JR, Rappe AK, Gorun SM, Upton TH. Magnetic interactions in a three center, four electron system The Journal of Physical Chemistry. 96: 6255-6263. DOI: 10.1021/J100194A031  0.351
1991 Rappe AK, Goddard WA. Charge equilibration for molecular dynamics simulations The Journal of Physical Chemistry. 95: 3358-3363. DOI: 10.1021/J100161A070  0.397
1990 Rappe AK. Insertion, hydrogen-deuterium exchange, and .sigma.-bond metathesis reactions of acetylene with dichloroscandium hydride Organometallics. 9: 466-475. DOI: 10.1021/Om00116A024  0.375
1986 Rappé AK. Calculation of the electron affinity of TeF6 Journal of Chemical Physics. 85: 6576-6578. DOI: 10.1063/1.451439  0.313
1985 Upton TH, Rappe AK. 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) Journal of the American Chemical Society. 107: 1206-1218. DOI: 10.1021/Ja00291A021  0.302
1984 Casewit CJ, Rappé AK. Theoretical characterization of deNOx catalysis: The initial nitrogen coupling step Journal of Catalysis. 89: 250-255. DOI: 10.1016/0021-9517(84)90302-6  0.342
1982 Rappe AK, Goddard WA. Hydrocarbon oxidation by high-valent Group VI oxides Journal of the American Chemical Society. 104: 3287-3294. DOI: 10.1021/Ja00376A006  0.366
1982 Rappe AK, Goddard WA. Olefin metathesis - a mechanistic study of high-valent Group VI catalysts Journal of the American Chemical Society. 104: 448-456. DOI: 10.1021/Ja00366A013  0.357
1982 Rappe AK, Goddard WA. Titanocyclobutane: structural considerations Journal of the American Chemical Society. 104: 297-299. DOI: 10.1021/Ja00365A059  0.355
1981 Rappe AK, Smedley TA, Goddard WA. Flexible d basis sets for scandium through copper The Journal of Physical Chemistry. 85: 2607-2611. DOI: 10.1021/J150618A007  0.418
1981 Rappe AK, Smedley TA, Goddard WA. The shape and Hamiltonian consistent (SHC) effective potentials The Journal of Physical Chemistry. 85: 1662-1666. DOI: 10.1021/J150612A012  0.371
1980 Rappé AK, Goddard WA. Bivalent spectator oxo bonds in metathesis and epoxidation alkenes Nature. 285: 311-312. DOI: 10.1038/285311A0  0.458
1980 Rappe AK, Goddard WA. Mechanism of metathesis and epoxidation in chromium and molybdenum complexes containing methyl-oxo bonds Journal of the American Chemical Society. 102: 5114-5115. DOI: 10.1021/Ja00535A058  0.466
1977 Goddard WA, Walch SP, Rappé AK, Upton TH, Melius CF. Methanation of CO over Ni catalyst: A theoretical study Journal of Vacuum Science and Technology. 14: 416-418. DOI: 10.1116/1.569246  0.444
1977 Rappe AK, Goddard WA. Generalized valence bond studies of the electronic states of methylenenickel and methylnickel Journal of the American Chemical Society. 99: 3966-3968. DOI: 10.1021/Ja00454A013  0.421
1977 RAPPE AK, GODDARD WAI. ChemInform Abstract: GENERALIZED VALENCE BOND STUDIES OF THE ELECTRONIC STATES OF METHYLENENICKEL AND METHYLNICKEL Chemischer Informationsdienst. 8: no-no. DOI: 10.1002/Chin.197736084  0.308
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