| Year |
Citation |
Score |
| 2015 |
Mielke SL, Garrett BC, Fleming DG, Truhlar DG. Zero-point energy, tunnelling, and vibrational adiabaticity in the Mu + H 2 reaction Molecular Physics. 113: 160-175. DOI: 10.1080/00268976.2014.951416 |
0.743 |
|
| 2012 |
Bakule P, Fleming DG, Sukhorukov O, Ishida K, Pratt F, Momose T, Torikai E, Mielke SL, Garrett BC, Peterson KA, Schatz GC, Truhlar DG. State-selected reaction of muonium with vibrationally excited H 2 Journal of Physical Chemistry Letters. 3: 2755-2760. DOI: 10.1021/Jz3011496 |
0.731 |
|
| 2011 |
Fleming DG, Arseneau DJ, Sukhorukov O, Brewer JH, Mielke SL, Truhlar DG, Schatz GC, Garrett BC, Peterson KA. Kinetics of the reaction of the heaviest hydrogen atom with H2, the 4Heμ + H2 → 4HeμH + H reaction: experiments, accurate quantal calculations, and variational transition state theory, including kinetic isotope effects for a factor of 36.1 in isotopic mass. The Journal of Chemical Physics. 135: 184310. PMID 22088068 DOI: 10.1063/1.3657440 |
0.742 |
|
| 2011 |
Wang D, Valiev M, Garrett BC. CH2Cl2 + OH- reaction in aqueous solution: a combined quantum mechanical and molecular mechanics study. The Journal of Physical Chemistry. A. 115: 1380-4. PMID 21306146 DOI: 10.1021/Jp109287R |
0.373 |
|
| 2011 |
Fleming DG, Arseneau DJ, Sukhorukov O, Brewer JH, Mielke SL, Schatz GC, Garrett BC, Peterson KA, Truhlar DG. Kinetic isotope effects for the reactions of muonic helium and muonium with H2. Science (New York, N.Y.). 331: 448-50. PMID 21273484 DOI: 10.1126/Science.1199421 |
0.719 |
|
| 2010 |
Garrett BC, Truhlar DG. Reliable ab initio calculation of a chemical reaction rate and a kinetic isotope effect: H + H(2) and H + H(2). Proceedings of the National Academy of Sciences of the United States of America. 76: 4755-9. PMID 16578754 DOI: 10.1073/Pnas.76.10.4755 |
0.546 |
|
| 2010 |
Garrett BC. ChemInform Abstract: Variational Transition State Theory Methods for Calculating Reaction Rate Constants in Gas and Condensed Phases Cheminform. 31: no-no. DOI: 10.1002/CHIN.200021292 |
0.366 |
|
| 2009 |
Mielke SL, Schwenke DW, Schatz GC, Garrett BC, Peterson KA. Functional representation for the born-oppenheimer diagonal correction and born-huang adiabatic potential energy surfaces for isotopomers of H3. The Journal of Physical Chemistry. A. 113: 4479-88. PMID 19290604 DOI: 10.1021/Jp8110887 |
0.711 |
|
| 2009 |
Arseneau DJ, Fleming DG, Sukhorukov O, Brewer JH, Garrett BC, Truhlar DG. The muonic He atom and a preliminary study of the reaction Physica B: Condensed Matter. 404: 946-949. DOI: 10.1016/J.Physb.2008.11.130 |
0.495 |
|
| 2007 |
Valiev M, Garrett BC, Tsai MK, Kowalski K, Kathmann SM, Schenter GK, Dupuis M. Hybrid approach for free energy calculations with high-level methods: application to the SN2 reaction of CHCl3 and OH- in water. The Journal of Chemical Physics. 127: 051102. PMID 17688327 DOI: 10.1063/1.2768343 |
0.372 |
|
| 2007 |
Du S, Francisco JS, Schenter GK, Garrett BC. Ab initio and analytical intermolecular potential for ClO-H2O. The Journal of Chemical Physics. 126: 114304. PMID 17381203 DOI: 10.1063/1.2566537 |
0.307 |
|
| 2007 |
Fernandez-Ramos A, Ellingson BA, Garrett BC, Truhlar DG. Variational transition state theory with multidimensional tunneling Reviews in Computational Chemistry. 23: 125-232. DOI: 10.1002/9780470116449.Ch3 |
0.818 |
|
| 2005 |
Garrett BC, Dixon DA, Camaioni DM, Chipman DM, Johnson MA, Jonah CD, Kimmel GA, Miller JH, Rescigno TN, Rossky PJ, Xantheas SS, Colson SD, Laufer AH, Ray D, Barbara PF, et al. Role of water in electron-initiated processes and radical chemistry: issues and scientific advances. Chemical Reviews. 105: 355-90. PMID 15720157 DOI: 10.1021/Cr030453X |
0.417 |
|
| 2004 |
Duchovic RJ, Volobuev YL, Lynch GC, Truhlar DG, Allison TC, Wagner AF, Garrett BC, Corchado JC. A correction to the POTLIB Library described in “POTLIB 2001: A potential energy surface library for chemical systems” Computer Physics Communications. 156: 319-322. DOI: 10.1016/S0010-4655(03)00434-X |
0.766 |
|
| 2003 |
Mielke SL, Peterson KA, Schwenke DW, Garrett BC, Truhlar DG, Michael JV, Su MC, Sutherland JW. H+H2 thermal reaction: a convergence of theory and experiment. Physical Review Letters. 91: 063201. PMID 12935072 DOI: 10.1103/Physrevlett.91.063201 |
0.715 |
|
| 2003 |
Schenter GK, Garrett BC, Truhlar DG. Generalized transition state theory in terms of the potential of mean force The Journal of Chemical Physics. 119: 5828-5833. DOI: 10.1063/1.1597477 |
0.482 |
|
| 2003 |
Truhlar DG, Garrett BC. Reduced Mass in the One-Dimensional Treatment of Tunneling The Journal of Physical Chemistry A. 107: 4006-4007. DOI: 10.1021/Jp021323F |
0.305 |
|
| 2002 |
Mielke SL, Garrett BC, Peterson KA. A hierarchical family of global analytic Born-Oppenheimer potential energy surfaces for the H+H2 reaction ranging in quality from double-zeta to the complete basis set limit Journal of Chemical Physics. 116: 4142-4161. DOI: 10.1063/1.1432319 |
0.652 |
|
| 2002 |
Duchovic RJ, Volobuev YL, Lynch GC, Truhlar DG, Allison TC, Wagner AF, Garrett BC, Corchado JC. POTLIB 2001: A potential energy surface library for chemical systems Computer Physics Communications. 144: 169-187. DOI: 10.1016/S0010-4655(01)00437-4 |
0.745 |
|
| 2001 |
McRae RP, Schenter GK, Garrett BC, Svetlicic Z, Truhlar DG. Variational transition state theory evaluation of the rate constant for proton transfer in a polar solvent The Journal of Chemical Physics. 115: 8460-8480. DOI: 10.1063/1.1409953 |
0.461 |
|
| 2001 |
Schenter GK, Garrett BC, Truhlar DG. The Role of Collective Solvent Coordinates and Nonequilibrium Solvation in Charge-Transfer Reactions The Journal of Physical Chemistry B. 105: 9672-9685. DOI: 10.1021/Jp011981K |
0.482 |
|
| 2001 |
Borisov YA, Arcia EE, Mielke SL, Garrett BC, Dunning TH. A systematic study of the reactions of OH- with chlorinated methanes. 1. Benchmark studies of the gas-phase reactions Journal of Physical Chemistry A. 105: 7724-7736. DOI: 10.1021/Jp011447C |
0.707 |
|
| 2001 |
Skokov S, Zou S, Bowman JM, Allison TC, Truhlar DG, Lin Y, Ramachandran B, Garrett BC, Lynch BJ. Thermal and State-Selected Rate Coefficients for the O(3P) + HCl Reaction and New Calculations of the Barrier Height and Width† The Journal of Physical Chemistry A. 105: 2298-2307. DOI: 10.1021/Jp003783J |
0.751 |
|
| 2000 |
Schenter GK, Garrett BC, Voth GA. The quantum vibrational dynamics of Cl−(H2O)n clusters Journal of Chemical Physics. 113: 5171-5178. DOI: 10.1063/1.1290132 |
0.379 |
|
| 2000 |
Truhlar DG, Garrett BC. Multidimensional Transition State Theory and the Validity of Grote−Hynes Theory The Journal of Physical Chemistry B. 104: 1069-1072. DOI: 10.1021/Jp992430L |
0.499 |
|
| 1999 |
Mielke SL, Garrett BC, Peterson KA. The utility of many-body decompositions for the accurate basis set extrapolation of ab initio data Journal of Chemical Physics. 111: 3806-3811. DOI: 10.1063/1.479683 |
0.669 |
|
| 1998 |
Garrett BC, Lynch GC, Allison TC, Truhlar DG. ABCRATE: A program for the calculation of atom-diatom reaction rates Computer Physics Communications. 109: 47-54. DOI: 10.1016/S0010-4655(97)00137-9 |
0.535 |
|
| 1996 |
Truhlar DG, Garrett BC, Klippenstein SJ. Current Status of Transition-State Theory The Journal of Physical Chemistry. 100: 12771-12800. DOI: 10.1021/Jp953748Q |
0.483 |
|
| 1995 |
Hu W, Lynch GC, Liu Y, Rossi I, Stewart JJ, Steckler R, Garrett BC, Isaacson AD, Lu D, Melissas VS, Truhlar DG. MORATE 6.5: A new version of a computer program for direct dynamics calculations of chemical reaction rate constants Computer Physics Communications. 88: 344-346. DOI: 10.1016/0010-4655(95)00038-H |
0.54 |
|
| 1994 |
Garrett BC, Schenter GK. Variational transition state theory for activated chemical reactions in solution International Reviews in Physical Chemistry. 13: 263-289. DOI: 10.1080/01442359409353296 |
0.342 |
|
| 1994 |
Truhlar DG, Liu Y, Schenter GK, Garrett BC. Tunneling in the Presence of a Bath: A Generalized Transition State Theory Approach The Journal of Physical Chemistry. 98: 8396-8405. DOI: 10.1021/J100085A021 |
0.487 |
|
| 1993 |
Truhlar DG, Schenter GK, Garrett BC. Inclusion of nonequilibrium continuum solvation effects in variational transition state theory The Journal of Chemical Physics. 98: 5756-5770. DOI: 10.1063/1.464868 |
0.474 |
|
| 1993 |
McRae RP, Garrett BC. Anharmonic corrections to variational transition state theory calculations of rate constants for a model activated reaction in solution The Journal of Chemical Physics. 98: 6929-6934. DOI: 10.1063/1.464760 |
0.393 |
|
| 1993 |
Liu YP, Lu DH, Gonzalez-Lafont A, Truhlar DG, Garrett BC. Direct dynamics calculation of the kinetic isotope effect for an organic hydrogen-transfer reaction, including corner-cutting tunneling in 21 dimensions Journal of the American Chemical Society. 115: 7806-7817. DOI: 10.1021/Ja00070A029 |
0.543 |
|
| 1993 |
Liu YP, Lynch GC, Truong TN, Lu DH, Truhlar DG, Garrett BC. Molecular modeling of the kinetic isotope effect for the [1,5]-sigmatropic rearrangement of cis-1,3-pentadiene Journal of the American Chemical Society. 115: 2408-2415. DOI: 10.1021/Ja00059A041 |
0.638 |
|
| 1993 |
Truong TN, Lu D, Lynch GC, Liu Y, Melissas VS, Stewart JJ, Steckler R, Garrett BC, Isaacson AD, Gonzalez-Lafont A, Rai SN, Hancock GC, Joseph T, Truhlar DG. MORATE: a program for direct dynamics calculations of chemical reaction rates by semiempirical molecular orbital theory Computer Physics Communications. 75: 143-159. DOI: 10.1016/0010-4655(93)90172-9 |
0.671 |
|
| 1992 |
McRae RP, Schenter GK, Garrett BC, Haynes GR, Voth GA, Schatz GC. Critical comparison of approximate and accurate quantum-mechanical calculations of rate constants for a model activated reaction in solution Journal of Chemical Physics. 97: 7392-7404. DOI: 10.1063/1.463511 |
0.512 |
|
| 1992 |
Melissas VS, Truhlar DG, Garrett BC. Optimized calculations of reaction paths and reaction‐path functions for chemical reactions The Journal of Chemical Physics. 96: 5758-5772. DOI: 10.1063/1.462674 |
0.508 |
|
| 1992 |
Truhlar DG, Garrett BC. Resonance state approach to quantum mechanical variational transition state theory The Journal of Physical Chemistry. 96: 6515-6518. DOI: 10.1021/J100195A001 |
0.496 |
|
| 1992 |
Lu D, Truong TN, Melissas VS, Lynch GC, Liu Y, Garrett BC, Steckler R, Isaacson AD, Rai SN, Hancock GC, Lauderdale J, Joseph T, Truhlar DG. POLYRATE 4: A new version of a computer program for the calculation of chemical reaction rates for polyatomics Computer Physics Communications. 71: 235-262. DOI: 10.1016/0010-4655(92)90012-N |
0.694 |
|
| 1991 |
Lynch GC, Steckler R, Schwenke DW, Varandas AJC, Truhlar DG, Garrett BC. Use of scaled external correlation, a double many‐body expansion, and variational transition state theory to calibrate a potential energy surface for FH2 The Journal of Chemical Physics. 94: 7136-7149. DOI: 10.1063/1.460197 |
0.463 |
|
| 1991 |
Natanson GA, Garrett BC, Truong TN, Joseph T, Truhlar DG. The definition of reaction coordinates for reaction‐path dynamics The Journal of Chemical Physics. 94: 7875-7892. DOI: 10.1063/1.460123 |
0.666 |
|
| 1991 |
Chatfield DC, Friedman RS, Truhlar DG, Garrett BC, Schwenke DW. Global control of suprathreshold reactivity by quantized transition states Journal of the American Chemical Society. 113: 486-494. DOI: 10.1021/Ja00002A016 |
0.781 |
|
| 1991 |
Garrett BC, Truhlar DG. Critical tests of variational transition state theory and semiclassical tunneling methods for hydrogen and deuterium atom transfer reactions and use of the semiclassical calculations to interpret the overbarrier and tunneling dynamics The Journal of Physical Chemistry. 95: 10374-10379. DOI: 10.1021/J100178A025 |
0.511 |
|
| 1990 |
Rice BM, Garrett BC, Koszykowski ML, Foiles SM, Daw MS. Kinetic isotope effects for hydrogen diffusion in bulk nickel and on nickel surfaces Journal of Chemical Physics. 92: 775-791. DOI: 10.1063/1.458381 |
0.305 |
|
| 1989 |
Lynch GC, Halvick P, Truhlar DG, Garrett BC, Schwenke DW, Kouri DJ. Semiclassical and Quantum Mechanical Calculations of Isotopic Kinetic Branching Ratios for the Reactionof O(3P) with HD Zeitschrift FüR Naturforschung A. 44: 427-434. DOI: 10.1515/Zna-1989-0512 |
0.527 |
|
| 1989 |
Lynch GC, Truhlar DG, Garrett BC. Erratum: Test of the accuracy of small‐curvature and minimum‐energy reference paths for parametrizing the search for least‐action tunneling paths: (H,D)+H’Br→(H,D)Br+H’ [J. Chem. Phys. 90, 3102 (1989)] The Journal of Chemical Physics. 91: 3280-3280. DOI: 10.1063/1.457673 |
0.374 |
|
| 1989 |
Schwenke DW, Tucker SC, Steckler R, Brown FB, Lynch GC, Truhlar DG, Garrett BC. Global potential‐energy surfaces for H2Cl The Journal of Chemical Physics. 90: 3110-3120. DOI: 10.1063/1.455914 |
0.741 |
|
| 1989 |
Lynch GC, Truhlar DG, Garrett BC. Test of the accuracy of small‐curvature and minimum‐energy reference paths for parametrizing the search for least‐action tunneling paths: (H,D)+H’Br→(H,D)Br+H’ The Journal of Chemical Physics. 90: 3102-3109. DOI: 10.1063/1.455913 |
0.427 |
|
| 1989 |
Truhlar DG, Garrett BC. Thermochemical kinetic analysis of tunneling and the incorporation of tunneling contributions in thermochemical kinetics Journal of the American Chemical Society. 111: 1232-1236. DOI: 10.1021/Ja00186A010 |
0.405 |
|
| 1989 |
Truong TN, Truhlar DG, Garrett BC. Embedded diatomics-in-molecules: a method to include delocalized electronic interactions in the treatment of covalent chemical reactions at metal surfaces The Journal of Physical Chemistry. 93: 8227-8239. DOI: 10.1021/J100362A017 |
0.555 |
|
| 1989 |
Garrett BC, Joseph T, Truong TN, Truhlar DG. Application of the large-curvature tunneling approximation to polyatomic molecules: Abstraction of H or D by methyl radical Chemical Physics. 136: 271-293. DOI: 10.1016/0301-0104(89)80052-7 |
0.626 |
|
| 1988 |
Joseph T, Truhlar DG, Garrett BC. Improved potential energy surfaces for the reaction O(3P)+H2→OH+H The Journal of Chemical Physics. 88: 6982-6990. DOI: 10.1063/1.454396 |
0.506 |
|
| 1988 |
Garrett BC, Redmon MJ, Steckler R, Truhlar DG, Baldridge KK, Bartol D, Schmidt MW, Gordon MS. Algorithms and accuracy requirements for computing reaction paths by the method of steepest descent The Journal of Physical Chemistry. 92: 1476-1488. DOI: 10.1021/J100317A022 |
0.427 |
|
| 1987 |
Zhang JZH, Zhang Y, Kouri DJ, Garrett BC, Haug K, Schwenke DW, Truhlar DG. ℒ2Calculations of accurate quantal-dynamical reactive scattering transition probabilities and their use to test semiclassical applications Faraday Discuss. Chem. Soc.. 84: 371-385. DOI: 10.1039/Dc9878400371 |
0.51 |
|
| 1987 |
Isaacson AD, Truhlar DG, Rai SN, Steckler R, Hancock GC, Garrett BC, Redmon MJ. POLYRATE: A general computer program for variational transition state theory and semiclassical tunneling calculations of chemical reaction rates Computer Physics Communications. 47: 91-102. DOI: 10.1016/0010-4655(87)90069-5 |
0.571 |
|
| 1987 |
Garrett BC, Truhlar DG. Reaction rates for O + HD ? OH + D and O + HD ? OD + H International Journal of Quantum Chemistry. 31: 17-31. DOI: 10.1002/Qua.560310104 |
0.534 |
|
| 1986 |
Garrett BC, Truhlar DG. Erratum and Addendum: Nuclear‐motion corrections to Born–Oppenheimer barrier heights for chemical reactions [J. Chem. Phys. 82, 4543 (1985)] The Journal of Chemical Physics. 84: 7057-7057. DOI: 10.1063/1.450865 |
0.434 |
|
| 1986 |
Steckler R, Truhlar DG, Garrett BC. Tests of the extension of variational transition state theory to calculate reaction rates for molecules in selected excited vibrational states The Journal of Chemical Physics. 84: 6712-6718. DOI: 10.1063/1.450673 |
0.558 |
|
| 1986 |
Garrett BC, Truhlar DG, Schatz GC. Test of variational transition state theory and multidimensional semiclassical transmission coefficients methods against accurate quantal rate constants for H + H2/HD, D + H2, and O + H2/D2/HD, including intra- and intermolecular kinetic isotope effects Journal of the American Chemical Society. 108: 2876-2881. DOI: 10.1021/Ja00271A015 |
0.465 |
|
| 1986 |
Garrett BC, Truhlar DG, Bowman JM, Wagner AF. Evaluation of dynamical approximations for calculating the effect of vibrational excitation on reaction rates. O + H2(n = 0,1) .tautm. OH(n = 0,1) + H The Journal of Physical Chemistry. 90: 4305-4311. DOI: 10.1021/J100409A017 |
0.589 |
|
| 1986 |
Kreevoy MM, Ostovic D, Truhlar DG, Garrett BC. Phenomenological manifestations of large-curvature tunneling in hydride-transfer reactions The Journal of Physical Chemistry. 90: 3766-3774. DOI: 10.1021/J100407A052 |
0.496 |
|
| 1986 |
Garrett BC, Steckler R, Truhlar DG. Dynamics of gas-phase reactions of muonium Hyperfine Interactions. 32: 779-794. DOI: 10.1007/Bf02394985 |
0.576 |
|
| 1986 |
Steckler R, Truhlar DG, Garrett BC. Dynamics calculations of kinetic isotope effects for the reactions of muonium atoms with F2 and Cl2 International Journal of Quantum Chemistry. 30: 495-506. DOI: 10.1002/Qua.560300743 |
0.505 |
|
| 1986 |
Garrett BC, Truhlar DG. Thermal and state-selected rate constant calculations for O(3p) + H2 ? OH + H and isotopic analogs International Journal of Quantum Chemistry. 29: 1463-1482. DOI: 10.1002/Qua.560290538 |
0.567 |
|
| 1986 |
Garrett BC, Truhlar DG, Varandas AJC, Blais NC. Semiclassical variational transition state calculations for the reactions of H and D with thermal and vibrationally excited H2 International Journal of Chemical Kinetics. 18: 1065-1077. DOI: 10.1002/Kin.550180913 |
0.564 |
|
| 1986 |
Garrett BC, Truhlar DG, Bowman JM, Wagner AF, Robie D, Arepalli S, Presser N, Gordon RJ. Ab initio predictions and experimental confirmation of large tunneling contributions to rate constants and kinetic isotope effects for hydrogen atom transfer reactions Journal of the American Chemical Society. 108: 3515-3516. DOI: 10.1002/Chin.198639023 |
0.424 |
|
| 1986 |
GARRETT BC, TRUHLAR DG, BOWMAN JM, WAGNER AF, ROBIE D, AREPALLI S, PRESSER N, GORDON RJ. ChemInform Abstract: Ab initio Predictions and Experimental Confirmation of Large Tunneling Contributions to Rate Constants and Kinetic Isotope Effects for Hydrogen Atom Transfer Reactions. Chemischer Informationsdienst. 17. DOI: 10.1002/chin.198639023 |
0.427 |
|
| 1986 |
GARRETT BC, TRUHLAR DG, SCHATZ GC. ChemInform Abstract: Test of Variational Transition State Theory and Multidimensional Semiclassical Transmission Coefficient Methods Against Accurate Quantal Rate Constants for H + H2/ HD, D + H2, and O + H2/ D2/ HD, Including Intra- and Intermolecular Ki Chemischer Informationsdienst. 17. DOI: 10.1002/Chin.198637028 |
0.448 |
|
| 1985 |
McCurdy CW, Garrett BC. Quantum mechanical microcanonical rate constants from direct calculations of the Green's function for reactive scattering The Journal of Chemical Physics. 84: 2630-2642. DOI: 10.1063/1.450334 |
0.49 |
|
| 1985 |
Garrett BC, Abusalbi N, Kouri DJ, Truhlar DG. Test of variational transition state theory and the least‐action approximation for multidimensional tunneling probabilities against accurate quantal rate constants for a collinear reaction involving tunneling into an excited state The Journal of Chemical Physics. 83: 2252-2258. DOI: 10.1063/1.449318 |
0.525 |
|
| 1985 |
Steckler R, Truhlar DG, Garrett BC. A high‐barrier potential energy surface for F+H2→HF+H The Journal of Chemical Physics. 83: 2870-2877. DOI: 10.1063/1.449238 |
0.493 |
|
| 1985 |
Thirumalai D, Garrett BC, Berne BJ. Evaluation of microcanonical rate constants for bimolecular reactions by path integral techniques The Journal of Chemical Physics. 83: 2972-2975. DOI: 10.1063/1.449200 |
0.491 |
|
| 1985 |
Tucker SC, Truhlar DG, Garrett BC, Isaacson AD. Variational transition state theory with least‐action tunneling calculations for the kinetic isotope effects in the Cl+H2 reaction: Tests of extended‐LEPS, information‐theoretic, and diatomics‐in‐molecules potential energy surfaces The Journal of Chemical Physics. 82: 4102-4119. DOI: 10.1063/1.448851 |
0.77 |
|
| 1985 |
Brown FB, Steckler R, Schwenke DW, Truhlar DG, Garrett BC. An improved potential energy surface for F+H2→HF+H and H+H′F→HF+H′ The Journal of Chemical Physics. 82: 188-201. DOI: 10.1063/1.448781 |
0.477 |
|
| 1985 |
Garrett BC, Truhlar DG. Nuclear‐motion corrections to Born–Oppenheimer barrier heights for chemical reactions The Journal of Chemical Physics. 82: 4543-4547. DOI: 10.1063/1.448709 |
0.49 |
|
| 1985 |
Steckler R, Truhlar DG, Garrett BC. Variational transition state theory calculations of the reaction rates of F with H2, D2, and HD and the intermolecular and intramolecular kinetic isotope effects The Journal of Chemical Physics. 82: 5499-5505. DOI: 10.1063/1.448585 |
0.557 |
|
| 1985 |
Blais NC, Truhlar DG, Garrett BC. Effect of bending potential on calculated product‐state distributions for the reaction H+D2 → HD+D The Journal of Chemical Physics. 82: 2300-2304. DOI: 10.1063/1.448325 |
0.435 |
|
| 1985 |
Garrett BC, Truhlar DG. Generalized transition state theory and least-action tunneling calculations for the reaction rates of atomic hydrogen(deuterium) + molecular hydrogen(n = 1) .fwdarw. molecular hydrogen(hydrogen deuteride) + atomic hydrogen The Journal of Physical Chemistry. 89: 2204-2208. DOI: 10.1021/J100257A014 |
0.542 |
|
| 1985 |
Truhlar DG, Runge K, Garrett BC. Variational transition state theory and tunneling calculations of potential energy surface effects on the reaction of O(3P) with H2 Symposium (International) On Combustion. 20: 585-594. DOI: 10.1016/S0082-0784(85)80547-6 |
0.57 |
|
| 1985 |
TRUHLAR DG, GARRETT BC. ChemInform Abstract: VARIATIONAL TRANSITION STATE THEORY Chemischer Informationsdienst. 16. DOI: 10.1002/chin.198519369 |
0.435 |
|
| 1984 |
Truhlar DG, Garrett BC, Hipes PG, Kuppermann A. Test of variational transition state theory against accurate quantal results for a reaction with very large reaction‐path curvature and a low barrier The Journal of Chemical Physics. 81: 3542-3545. DOI: 10.1063/1.448082 |
0.698 |
|
| 1984 |
Steckler R, Truhlar DG, Garrett BC, Blais NC, Walker RB. Characterization of exit‐channel barriers for chemical reactions producing specific vibrational states The Journal of Chemical Physics. 81: 5700-5708. DOI: 10.1063/1.447621 |
0.467 |
|
| 1984 |
Garrett BC, Truhlar DG. WKB approximation for the reaction‐path Hamiltonian: Application to variational transition state theory, vibrationally adiabatic excited‐state barrier heights, and resonance calculations The Journal of Chemical Physics. 81: 309-317. DOI: 10.1063/1.447386 |
0.562 |
|
| 1984 |
Skodje RT, Schwenke DW, Truhlar DG, Garrett BC. Calculation of partial widths and isotope effects for reactive resonances by a reaction‐path Hamiltonian model: Test against accurate quantal results for a twin‐saddle point system The Journal of Chemical Physics. 80: 3569-3573. DOI: 10.1063/1.447176 |
0.655 |
|
| 1984 |
Truhlar DG, Garrett BC, Blais NC. Two new potential energy surfaces for the F+H2reaction The Journal of Chemical Physics. 80: 232-240. DOI: 10.1063/1.446483 |
0.497 |
|
| 1984 |
Skodje RT, Schwenke DW, Truhlar DG, Garrett BC. Reaction-path Hamiltonian model of partial widths for vibrationally elastic and inelastic decay of adiabatically trapped reactive resonances The Journal of Physical Chemistry. 88: 628-636. DOI: 10.1021/J150647A057 |
0.597 |
|
| 1984 |
Truhlar DG, Garrett BC. Variational Transition State Theory Annual Review of Physical Chemistry. 35: 159-189. DOI: 10.1021/Ar50156A002 |
0.452 |
|
| 1983 |
Garrett BC, Truhlar DG. A least‐action variational method for calculating multidimensional tunneling probabilities for chemical reactions The Journal of Chemical Physics. 79: 4931-4938. DOI: 10.1063/1.445586 |
0.521 |
|
| 1983 |
Garrett BC, Truhlar DG, Wagner AF, Dunning TH. Variational transition state theory and tunneling for a heavy–light–heavy reaction using an ab initio potential energy surface. 37Cl+H(D) 35Cl→H(D) 37Cl+35Cl The Journal of Chemical Physics. 78: 4400-4413. DOI: 10.1063/1.445323 |
0.593 |
|
| 1983 |
Blais NC, Truhlar DG, Garrett BC. Improved parametrization of diatomics‐in‐molecules potential energy surface for Na(3p 2P)+H2 → Na(3s 2S)+H2 The Journal of Chemical Physics. 78: 2956-2961. DOI: 10.1063/1.445256 |
0.438 |
|
| 1983 |
Truhlar DG, Kilpatrick NJ, Garrett BC. Reaction‐path interpolation models for variational transition state theory The Journal of Chemical Physics. 78: 2438-2442. DOI: 10.1063/1.445046 |
0.535 |
|
| 1983 |
Blais NC, Truhlar DG, Garrett BC. Quasiclassical trajectory (and variational transition state theory) study of the rates and temperature‐dependent activation energies of the reactions Mu+H2 (completely thermal) and H, D, and Mu+H2 (v=0, j=2) The Journal of Chemical Physics. 78: 2363-2367. DOI: 10.1063/1.445036 |
0.588 |
|
| 1983 |
Clary DC, Garrett BC, Truhlar DG. Comparison of variational transition state theory and quantum sudden calculations of three‐dimensional rate coefficients for the reactions D(H)+BrH → DBr(HBr)+H The Journal of Chemical Physics. 78: 777-782. DOI: 10.1063/1.444829 |
0.611 |
|
| 1983 |
Bondi DK, Connor JNL, Garrett BC, Truhlar DG. Test of variational transition state theory with a large‐curvature tunneling approximation against accurate quantal reaction probabilities and rate coefficients for three collinear reactions with large reaction‐path curvature: Cl+HCl, Cl+DCl, and Cl+MuCl The Journal of Chemical Physics. 78: 5981-5989. DOI: 10.1063/1.444613 |
0.542 |
|
| 1983 |
Truhlar D, Issacson A, Skodje R, Garrett B. Additions and Corrections - Incorporation of Quantum Effects in Generalized-Transition-State Theory The Journal of Physical Chemistry. 87: 4554-4554. DOI: 10.1021/J100245A604 |
0.681 |
|
| 1983 |
Garrett B, Truhlar D. Additions and Corrections - Semiclassical Vibrationally Adiabatic Model for Resonances in Reactive Collisions The Journal of Physical Chemistry. 87: 4554-4554. DOI: 10.1021/J100245A603 |
0.423 |
|
| 1983 |
Garrett B, Truhlar D, Grev R, Magnuson A. Additions and Corrections - Improved Treatment of Threshold Contributions in Variational Transition-State Theory The Journal of Physical Chemistry. 87: 4554-4554. DOI: 10.1021/J100245A602 |
0.5 |
|
| 1983 |
Garrett B, Truhlar D. Additions and Corrections - Generalized Transition State Theory. Quantum Effects for Collinear Reactions of Hydrogen Molecules The Journal of Physical Chemistry. 87: 4553-4553. DOI: 10.1021/J100245A601 |
0.564 |
|
| 1983 |
Garrett B, Truhlar D. Additions and Corrections - Generalized Transition State Theory. Classical Mechanical Theory and Applications to Collinear Reactions of Hydrogen Molecules The Journal of Physical Chemistry. 87: 4553-4553. DOI: 10.1021/j100245a600 |
0.488 |
|
| 1983 |
Truhlar DG, Grev RS, Garrett BC. Accurate calculations of the rate constants and kinetic isotope effects for tritium-substituted analogs of the atomic hydrogen + molecular hydrogen reaction The Journal of Physical Chemistry. 87: 3415-3419. DOI: 10.1021/J100241A013 |
0.57 |
|
| 1982 |
Truhlar DG, Duff JW, Blais NC, Tully JC, Garrett BC. The quenching of Na(3 2P) by H2: Interactions and dynamics The Journal of Chemical Physics. 77: 764-776. DOI: 10.1063/1.443893 |
0.487 |
|
| 1982 |
Skodje RT, Truhlar DG, Garrett BC. Vibrationally adiabatic models for reactive tunneling The Journal of Chemical Physics. 77: 5955-5976. DOI: 10.1063/1.443866 |
0.618 |
|
| 1982 |
Garrett BC, Truhlar DG, Magnuson AW. New semiempirical method of modeling potential energy surfaces for generalized TST and application to the kinetic isotope effects in the Cl–H–H system The Journal of Chemical Physics. 76: 2321-2331. DOI: 10.1063/1.443304 |
0.488 |
|
| 1982 |
Blais NC, Truhlar DG, Garrett BC. Temperature dependence of the activation energy: D+H2 The Journal of Chemical Physics. 76: 2768-2770. DOI: 10.1063/1.443230 |
0.474 |
|
| 1982 |
Garrett BC, Truhlar DG. Canonical unified statistical model. Classical mechanical theory and applications to collinear reactions The Journal of Chemical Physics. 76: 1853-1858. DOI: 10.1063/1.443157 |
0.498 |
|
| 1982 |
Bondi DK, Clary DC, Connor JNL, Garrett BC, Truhlar DG. Kinetic isotope effects in the Mu+H2 and Mu+D2 reactions: Accurate quantum calculations for the collinear reactions and variational transition state theory predictions for one and three dimensions The Journal of Chemical Physics. 76: 4986-4995. DOI: 10.1063/1.442845 |
0.607 |
|
| 1982 |
Garrett BC, Truhlar DG. Semiclassical vibrationally adiabatic model for resonances in reactive collisions The Journal of Physical Chemistry. 86: 1136-1141. DOI: 10.1021/J100396A018 |
0.476 |
|
| 1982 |
Truhlar DG, Isaacson AD, Skodje RT, Garrett BC. Incorporation of quantum effects in generalized-transition-state theory The Journal of Physical Chemistry. 86: 2252-2261. DOI: 10.1021/J100209A021 |
0.675 |
|
| 1982 |
Garrett BC, Truhlar DG. Semiclassical self-consistent-field method for reactive resonances Chemical Physics Letters. 92: 64-70. DOI: 10.1016/0009-2614(82)83414-3 |
0.401 |
|
| 1981 |
Garrett BC, Truhlar DG, Melius CF. Quenching of the resonance state of potassium by muonium Physical Review A. 24: 2853-2856. DOI: 10.1103/Physreva.24.2853 |
0.378 |
|
| 1981 |
Garrett BC, Truhlar DG, Magnuson AW. Variational transition state theory and vibrationally adiabatic transmission coefficients for kinetic isotope effects in the Cl–H–H reaction system The Journal of Chemical Physics. 74: 1029-1043. DOI: 10.1063/1.441236 |
0.575 |
|
| 1981 |
Garrett BC, Redmon MJ, Truhlar DG, Melius CF. Abinitiotreatment of electronically inelastic K+H collisions using a direct integration method for the solution of the coupled‐channel scattering equations in electronically adiabatic representations The Journal of Chemical Physics. 74: 412-424. DOI: 10.1063/1.440847 |
0.411 |
|
| 1981 |
Garrett BC, Truhlar DG, Grev RS, Schatz GC, Walker RB. Reaction probabilities, resonances, and thermal rate constants for the collinear reactions H + FH and D + FD on a low-barrier surface. Close-coupling and tunneling calculations, variational transition-state theory, and the unified statistical model The Journal of Physical Chemistry. 85: 3806-3817. DOI: 10.1021/J150625A019 |
0.569 |
|
| 1981 |
Skodje RT, Truhlar DG, Garrett BC. A general small-curvature approximation for transition-state-theory transmission coefficients The Journal of Physical Chemistry. 85: 3019-3023. DOI: 10.1021/J150621A001 |
0.718 |
|
| 1981 |
Garrett BC, Truhlar DG, Grev RS. Classical generalized transition-state theory. Application to a collinear reaction with two saddle points The Journal of Physical Chemistry. 85: 1569-1572. DOI: 10.1021/J150611A022 |
0.524 |
|
| 1981 |
Blais NC, Truhlar DG, Garrett BC. Dynamical calculation of the temperature dependence of the activation energy for a chemical reaction from 444 to 2400 K The Journal of Physical Chemistry. 85: 1094-1096. DOI: 10.1021/J150609A003 |
0.432 |
|
| 1980 |
Garrett BC, Truhlar DG, Grev RS, Magnuson AW, Connor JNL. Variational transition state theory, vibrationally adiabatic transmission coefficients, and the unified statistical model tested against accurate quantal rate constants for collinear F+H2, H+F2, and isotopic analogs The Journal of Chemical Physics. 73: 1721-1728. DOI: 10.1063/1.440308 |
0.435 |
|
| 1980 |
Garrett BC, Truhlar DG, Grev RS, Walker RB. Comparison of variational transition state theory and the unified statistical model with vibrationally adiabatic transmission coefficients to accurate collinear rate constants for T+HD→TH+D The Journal of Chemical Physics. 73: 235-240. DOI: 10.1063/1.439922 |
0.542 |
|
| 1980 |
Garrett BC, Truhlar DG. Generalized transition state theory calculations for the reactions D+H2 and H+D2 using an accurate potential energy surface: Explanation of the kinetic isotope effect The Journal of Chemical Physics. 72: 3460-3471. DOI: 10.1063/1.439608 |
0.599 |
|
| 1980 |
Garrett BC, Truhlar DG. Variational transition state theory. Primary kinetic isotope effects for atom transfer reactions Journal of the American Chemical Society. 102: 2559-2570. DOI: 10.1021/Ja00528A008 |
0.551 |
|
| 1980 |
Garrett BC, Truhlar DG, Grev RS. Application of variational transition-state theory and the unified statistical model to atomic hydrogen + molecular chlorine .fwdarw. hydrochloric acid + atomic chlorine The Journal of Physical Chemistry. 84: 1749-1752. DOI: 10.1021/J100450A014 |
0.521 |
|
| 1980 |
Garrett BC, Truhlar DG, Grev RS, Magnuson AW. Improved treatment of threshold contributions in variational transition-state theory The Journal of Physical Chemistry. 84: 1730-1748. DOI: 10.1021/J100450A013 |
0.54 |
|
| 1980 |
Garrett BC, Truhlar DG. Improved canonical variational theory for chemical reaction rates. Classical mechanical theory and applications to collinear reactions The Journal of Physical Chemistry. 84: 805-812. DOI: 10.1021/J100444A020 |
0.544 |
|
| 1980 |
Truhlar DG, Garrett BC. Variational transition-state theory Accounts of Chemical Research. 13: 440-448. DOI: 10.1021/Ar50156A002 |
0.52 |
|
| 1980 |
GARRETT BC, TRUHLAR DG. ChemInform Abstract: VARIATIONAL TRANSITION STATE THEORY. PRIMARY KINETIC ISOTOPE EFFECTS FOR ATOM TRANSFER REACTIONS Chemischer Informationsdienst. 11. DOI: 10.1002/chin.198029123 |
0.493 |
|
| 1979 |
Garrett BC, Truhlar DG. Criterion of minimum state density in the transition state theory of bimolecular reactions The Journal of Chemical Physics. 70: 1593-1598. DOI: 10.1063/1.437698 |
0.53 |
|
| 1979 |
Gray JC, Garrett BC, Truhlar DG. Detailed balance in quasiclassical trajectory calculations of thermal rate constants for chemical reactions The Journal of Chemical Physics. 70: 5921-5922. DOI: 10.1063/1.437394 |
0.5 |
|
| 1979 |
Garrett BC, Truhlar DG. Generalized transition state theory. Canonical variational calculations using the bond energy-bond order method for bimolecular reactions of combustion products Journal of the American Chemical Society. 101: 5207-5217. DOI: 10.1021/Ja00512A016 |
0.535 |
|
| 1979 |
Garrett BC, Truhlar DG. Generalized transition state theory. Bond energy-bond order method for canonical variational calculations with application to hydrogen atom transfer reactions Journal of the American Chemical Society. 101: 4534-4548. DOI: 10.1021/Ja00510A019 |
0.474 |
|
| 1979 |
Garrett BC, Truhlar D. Correction. Accuracy of Tunneling Corrections to Transition State Theory for Thermal Rate Constants of Atom Transfer Reactions The Journal of Physical Chemistry. 83: 3058-3058. DOI: 10.1021/J100486A600 |
0.5 |
|
| 1979 |
Garrett BC, Truhlar DG. Semiclassical tunneling calculations The Journal of Physical Chemistry. 83: 2921-2926. DOI: 10.1021/J100485A023 |
0.4 |
|
| 1979 |
Garrett BC, Truhlar DG. Importance of quartic anharmonicity for bending partition functions in transition-state theory The Journal of Physical Chemistry. 83: 1915-1924. DOI: 10.1021/J100477A025 |
0.429 |
|
| 1979 |
Garrett BC, Truhlar DG. Accuracy of tunneling corrections to transition state theory for thermal rate constants of atom transfer reactions The Journal of Physical Chemistry. 83: 200-203. DOI: 10.1021/J100464A026 |
0.593 |
|
| 1979 |
GARRETT BC, TRUHLAR DG. ChemInform Abstract: GENERALIZED TRANSITION STATE THEORY. CANONICAL VARIATIONAL CALCULATIONS USING THE BOND ENERGY-BOND ORDER METHOD FOR BIMOLECULAR REACTIONS OF COMBUSTION PRODUCTS Chemischer Informationsdienst. 10. DOI: 10.1002/chin.197951107 |
0.499 |
|
| 1979 |
Garrett BC, Truhlar DG. Generalized transition state theory. Quantum effects for collinear reactions of hydrogen molecules and isotopically substituted hydrogen molecules The Journal of Physical Chemistry. 83: 1079-1112. DOI: 10.1002/Chin.197930033 |
0.447 |
|
| 1979 |
GARRETT BC, TRUHLAR DG. ChemInform Abstract: GENERALIZED TRANSITION STATE THEORY. QUANTUM EFFECTS FOR COLLINEAR REACTIONS OF HYDROGEN MOLECULES AND ISOTOPICALLY SUBSTITUTED HYDROGEN MOLECULES Chemischer Informationsdienst. 10. DOI: 10.1002/chin.197930033 |
0.449 |
|
| 1979 |
Garrett BC, Truhlar DG. Generalized transition state theory. Classical mechanical theory and applications to collinear reactions of hydrogen molecules The Journal of Physical Chemistry. 83: 1052-1079. DOI: 10.1002/Chin.197930032 |
0.479 |
|
| 1979 |
GARRETT BC, TRUHLAR DG. ChemInform Abstract: GENERALIZED TRANSITION STATE THEORY. CLASSICAL MECHANICAL THEORY AND APPLICATIONS TO COLLINEAR REACTIONS OF HYDROGEN MOLECULES Chemischer Informationsdienst. 10. DOI: 10.1002/chin.197930032 |
0.481 |
|
| 1976 |
Chapman S, Garrett BC, Miller WH. Semiclassical eigenvalues for nonseparable systems: Nonperturbative solution of the Hamilton–Jacobi equation in action‐angle variables The Journal of Chemical Physics. 64: 502-509. DOI: 10.1063/1.432266 |
0.534 |
|
| 1975 |
Chapman S, Garrett BC, Miller WH. Semiclassical transition state theory for nonseparable systems: Application to the collinear H+H2 reaction The Journal of Chemical Physics. 63: 2710-2716. DOI: 10.1063/1.431620 |
0.697 |
|
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