| Year |
Citation |
Score |
| 2022 |
Burke MP, Casavecchia P, Cavallotti C, Clary DC, Doner A, Green WH, Grinberg Dana A, Guo H, Heathcote D, Hochlaf M, Klippenstein SJ, Kuwata KT, Lawrence JE, Lourderaj U, Mebel AM, et al. The reaction step: general discussion. Faraday Discussions. PMID 36222439 DOI: 10.1039/d2fd90049a |
0.433 |
|
| 2019 |
Burd TAH, Shan X, Clary DC. Hydrogen tunnelling in the rearrangements of carbenes: the role of dynamical calculations. Physical Chemistry Chemical Physics : Pccp. PMID 31872828 DOI: 10.1039/c9cp06300e |
0.311 |
|
| 2019 |
Shan X, Sambrook MR, Clary DC. Calculations on the unimolecular decomposition of the nerve agent VX. Physical Chemistry Chemical Physics : Pccp. PMID 31845698 DOI: 10.1039/C9Cp05109K |
0.429 |
|
| 2019 |
Shan X, Burd TAH, Clary DC. New Developments in Semiclassical Transition State Theory. The Journal of Physical Chemistry. A. PMID 30969125 DOI: 10.1021/acs.jpca.9b01987 |
0.31 |
|
| 2018 |
Bacic Z, Benoit D, Biczysko M, Bowman J, Bradforth S, Burd T, Chambaud G, Clary D, Crépin C, Dracinsky M, Felker P, Fischer I, Gianturco F, Hochlaf M, Kouril K, et al. Molecules in confinement in clusters, quantum solvents and matrices: general discussion. Faraday Discussions. PMID 30520925 DOI: 10.1039/C8Fd90053A |
0.718 |
|
| 2018 |
Shan X, Sambrook MR, Clary DC. A Theoretical Study of Gas-Phase Unimolecular Decomposition of Simulants of the Nerve Agent VX. The Journal of Physical Chemistry. A. PMID 30511567 DOI: 10.1021/Acs.Jpca.8B10416 |
0.433 |
|
| 2018 |
Babikov D, Benoit D, Bowman J, Burd T, Clary D, Donovan R, Fischer I, Gianturco F, Hochlaf M, Kar S, Kirrander A, Leone S, Malcomson T, Manthe U, McCoy AB, et al. Quantum dynamics of isolated molecules: general discussion. Faraday Discussions. PMID 30511069 DOI: 10.1039/C8Fd90052C |
0.725 |
|
| 2018 |
Bacic Z, Benoit D, Besemer M, Bowman J, Bradforth S, Clary D, Donovan R, Fischer I, Gianturco F, Hochlaf M, Houston P, Knowles P, Leone S, Linguerri R, Manthe U, et al. Precise characterisation of isolated molecules: general discussion. Faraday Discussions. PMID 30507986 DOI: 10.1039/C8Fd90050G |
0.752 |
|
| 2018 |
Clary DC. Spiers Memorial Lecture. Introductory lecture: quantum dynamics of chemical reactions. Faraday Discussions. PMID 30295301 DOI: 10.1039/c8fd00131f |
0.316 |
|
| 2018 |
Shan X, Clary DC. Application of one-dimensional semiclassical transition state theory to the CHOH + H ⇌ CHOH/CHO + Hreactions. Philosophical Transactions. Series a, Mathematical, Physical, and Engineering Sciences. 376. PMID 29431675 DOI: 10.1098/rsta.2017.0147 |
0.324 |
|
| 2017 |
Fu B, Shan X, Zhang DH, Clary DC. Recent advances in quantum scattering calculations on polyatomic bimolecular reactions. Chemical Society Reviews. PMID 29143835 DOI: 10.1039/c7cs00526a |
0.329 |
|
| 2017 |
Shan X, Vincent JC, Kirkpatrick S, Walker MD, Sambrook MR, Clary DC. A Combined Theoretical and Experimental Study of Sarin (GB) Decomposition at High Temperatures. The Journal of Physical Chemistry. A. PMID 28704051 DOI: 10.1021/Acs.Jpca.7B04282 |
0.39 |
|
| 2016 |
Althorpe SC, Beniwal V, Bolhuis PG, Brandão J, Clary DC, Ellis J, Fang W, Glowacki DR, Hele TJ, Jónsson H, Kästner J, Makri N, Manolopoulos DE, McKemmish LK, Menzl G, et al. Fundamentals: general discussion. Faraday Discussions. PMID 27942654 DOI: 10.1039/C6Fd90077A |
0.723 |
|
| 2016 |
Greene SM, Shan X, Clary DC. Rate constants of chemical reactions from semiclassical transition state theory in full and one dimension. The Journal of Chemical Physics. 144: 244116. PMID 27369506 DOI: 10.1063/1.4954840 |
0.457 |
|
| 2016 |
Greene SM, Shan X, Clary DC. An investigation of one- versus two-dimensional semiclassical transition state theory for H atom abstraction and exchange reactions. The Journal of Chemical Physics. 144: 084113. PMID 26931687 DOI: 10.1063/1.4942161 |
0.392 |
|
| 2015 |
Greene SM, Shan X, Clary DC. Reduced-Dimensionality Semiclassical Transition State Theory: Application to Hydrogen Atom Abstraction and Exchange Reactions of Hydrocarbons. The Journal of Physical Chemistry. A. PMID 26090556 DOI: 10.1021/Acs.Jpca.5B04379 |
0.466 |
|
| 2015 |
Clary DC, Knowles PJ, Tozer DJ. Nicholas Charles Handy. 17 June 1941 — 2 October 2012 Biographical Memoirs of Fellows of the Royal Society. 61: 145-160. DOI: 10.1098/Rsbm.2015.0002 |
0.694 |
|
| 2014 |
Shan X, Clary DC. Quantum dynamics of the abstraction reaction of H with cyclopropane. The Journal of Physical Chemistry. A. 118: 10134-43. PMID 25271568 DOI: 10.1021/Jp5087174 |
0.499 |
|
| 2013 |
Shan X, Clary DC. A reduced dimensionality quantum mechanical study of the H + HCF3 ↔ H2 + CF3 reaction. Physical Chemistry Chemical Physics : Pccp. 15: 18530-8. PMID 24079013 DOI: 10.1039/C3Cp52170B |
0.458 |
|
| 2013 |
Shan X, Clary DC. Quantum effects in the abstraction reaction by H atoms of primary and secondary hydrogens in n-C4H10: a test of a new potential energy surface construction method. Physical Chemistry Chemical Physics : Pccp. 15: 1222-31. PMID 23223355 DOI: 10.1039/C2Cp42911J |
0.457 |
|
| 2013 |
Shan X, Remmert SM, Clary DC, Zhang B, Liu K. Crossed-beam and reduced dimensionality studies of the state-to-state integral cross sections of the Cl + HCD3(v) → HCl(v′) + CD3 reaction Chemical Physics Letters. 587: 88-92. DOI: 10.1016/J.Cplett.2013.09.038 |
0.383 |
|
| 2012 |
Ljubi? I, Clary DC. Quasiclassical trajectory calculations of hydrogen absorption in the (NaAlH4)2Ti system on a model analytical potential energy surface. Physical Chemistry Chemical Physics : Pccp. 14: 3915-21. PMID 22318410 DOI: 10.1039/C2Cp23689C |
0.412 |
|
| 2011 |
von Horsten HF, Banks ST, Clary DC. An efficient route to thermal rate constants in reduced dimensional quantum scattering simulations: applications to the abstraction of hydrogen from alkanes. The Journal of Chemical Physics. 135: 094311. PMID 21913767 DOI: 10.1063/1.3625960 |
0.453 |
|
| 2011 |
Churchard AJ, Banach E, Borgschulte A, Caputo R, Chen JC, Clary D, Fijalkowski KJ, Geerlings H, Genova RV, Grochala W, Jaro? T, Juanes-Marcos JC, Kasemo B, Kroes GJ, Ljubi? I, et al. A multifaceted approach to hydrogen storage. Physical Chemistry Chemical Physics : Pccp. 13: 16955-72. PMID 21887432 DOI: 10.1039/C1Cp22312G |
0.505 |
|
| 2011 |
Remmert SM, Banks ST, Harvey JN, Orr-Ewing AJ, Clary DC. Reduced dimensionality spin-orbit dynamics of CH3 + HCl ⇌ CH4 + Cl on ab initio surfaces. The Journal of Chemical Physics. 134: 204311. PMID 21639444 DOI: 10.1063/1.3592732 |
0.411 |
|
| 2011 |
von Horsten HF, Clary DC. Reactive resonances in the F + CHD3 reaction--a quantum dynamics study. Physical Chemistry Chemical Physics : Pccp. 13: 4340-56. PMID 21264397 DOI: 10.1039/C0Cp02661A |
0.404 |
|
| 2010 |
Ljubi? I, Clary DC. Towards understanding a mechanism for reversible hydrogen storage: theoretical study of transition metal catalysed dehydrogenation of sodium alanate. Physical Chemistry Chemical Physics : Pccp. 12: 4012-23. PMID 20379493 DOI: 10.1039/B922617F |
0.31 |
|
| 2009 |
Banks ST, Tautermann CS, Remmert SM, Clary DC. An improved treatment of spectator mode vibrations in reduced dimensional quantum dynamics: application to the hydrogen abstraction reactions mu + CH4, H + CH4, D + CH4, and CH3 + CH4. The Journal of Chemical Physics. 131: 044111. PMID 19655841 DOI: 10.1063/1.3177380 |
0.376 |
|
| 2009 |
Remmert SM, Banks ST, Clary DC. Reduced dimensionality quantum dynamics of CH3 + CH4 --> CH4 + CH3: symmetric hydrogen exchange on an Ab initio potential. The Journal of Physical Chemistry. A. 113: 4255-64. PMID 19254017 DOI: 10.1021/Jp810803K |
0.414 |
|
| 2009 |
Banks ST, Clary DC. Chemical reaction surface vibrational frequencies evaluated in curvilinear internal coordinates: Application to H + CH(4) <==> H(2) + CH(3). The Journal of Chemical Physics. 130: 024106. PMID 19154018 DOI: 10.1063/1.3052076 |
0.384 |
|
| 2008 |
Clary DC. Quantum dynamics of chemical reactions. Science (New York, N.Y.). 321: 789-91. PMID 18687951 DOI: 10.1126/Science.1157718 |
0.371 |
|
| 2007 |
Sturdy YK, Clary DC. Torsional anharmonicity in transition state theory calculations. Physical Chemistry Chemical Physics : Pccp. 9: 2397-405. PMID 17492103 DOI: 10.1039/B701014A |
0.407 |
|
| 2007 |
Sturdy YK, Clary DC. Torsional anharmonicity in the conformational analysis of tryptamine. Physical Chemistry Chemical Physics : Pccp. 9: 2065-74. PMID 17464387 DOI: 10.1039/B615660F |
0.375 |
|
| 2007 |
Williams CF, Pogrebnya SK, Clary DC. Quantum study on the branching ratio of the reaction NO2+OH. The Journal of Chemical Physics. 126: 154321. PMID 17461640 DOI: 10.1063/1.2714511 |
0.379 |
|
| 2007 |
Banks ST, Clary DC. Reduced dimensionality quantum dynamics of Cl + CH4 --> HCl + CH3 on an ab initio potential. Physical Chemistry Chemical Physics : Pccp. 9: 933-43. PMID 17301883 DOI: 10.1039/B615460C |
0.41 |
|
| 2007 |
Kerkeni B, Clary DC. Quantum scattering study of the abstraction reactions of H atoms from CH3NH2 Chemical Physics Letters. 438: 1-7. DOI: 10.1016/J.Cplett.2007.02.046 |
0.428 |
|
| 2007 |
Kerkeni B, Clary DC. Quantum dynamics study of the Langmuir-Hinshelwood H + H recombination mechanism and H2 formation on a graphene model surface Chemical Physics. 338: 1-10. DOI: 10.1016/J.Chemphys.2007.06.047 |
0.408 |
|
| 2006 |
Clary DC. Chemistry. Quantum chemistry of complex systems. Science (New York, N.Y.). 314: 265-6. PMID 17038614 DOI: 10.1126/Science.1133434 |
0.343 |
|
| 2006 |
Hellman A, Baerends EJ, Biczysko M, Bligaard T, Christensen CH, Clary DC, Dahl S, van Harrevelt R, Honkala K, Jonsson H, Kroes GJ, Luppi M, Manthe U, Nørskov JK, Olsen RA, et al. Predicting catalysis: understanding ammonia synthesis from first-principles calculations. The Journal of Physical Chemistry. B. 110: 17719-35. PMID 16956255 DOI: 10.1021/Jp056982H |
0.575 |
|
| 2006 |
Clary D. Surface science: excitement of molecules on surfaces. Nature Materials. 5: 345-6. PMID 16652116 DOI: 10.1038/Nmat1641 |
0.346 |
|
| 2006 |
Tautermann CS, Clary DC. Comparative study of cluster- and supercell-approaches for investigating heterogeneous catalysis by electronic structure methods: tunneling in the reaction N + H --> NH on Ru(0001). Physical Chemistry Chemical Physics : Pccp. 8: 1437-44. PMID 16633626 DOI: 10.1039/B513577J |
0.353 |
|
| 2006 |
Sturdy YK, Skylaris CK, Clary DC. Torsional anharmonicity in the conformational analysis of beta-D-galactose. The Journal of Physical Chemistry. B. 110: 3485-92. PMID 16494402 DOI: 10.1021/Jp053225A |
0.374 |
|
| 2006 |
Kerkeni B, Clary DC. Quantum reactive scattering of H + hydrocarbon reactions. Physical Chemistry Chemical Physics : Pccp. 8: 917-25. PMID 16482334 DOI: 10.1039/B514563P |
0.396 |
|
| 2006 |
Miller TF, Clary DC. Quantum simulation of a hydrated noradrenaline analog with the torsional path integral method. The Journal of Physical Chemistry. A. 110: 731-40. PMID 16405347 DOI: 10.1021/Jp055108L |
0.565 |
|
| 2006 |
Tautermann CS, Wellenzohn B, Clary DC. Rates of the reaction C2H3 + H2 → C2H4 + H Molecular Physics. 104: 151-158. DOI: 10.1080/00268970500235669 |
0.382 |
|
| 2006 |
Tautermann CS, Wellenzohn B, Clary DC. The thermodesorption mechanism of ammonia from Ru(0 0 0 1) Surface Science. 600: 1054-1059. DOI: 10.1016/J.Susc.2005.12.032 |
0.4 |
|
| 2006 |
Tautermann CS, Sturdy YK, Clary DC. Reaction rates of all hydrogenation steps in ammonia synthesis over a Ru(0001) surface Journal of Catalysis. 244: 199-207. DOI: 10.1016/J.Jcat.2006.08.023 |
0.349 |
|
| 2006 |
Edvardsson D, Williams CF, Clary DC. Rate constant calculations on the N(4S) + OH(2Π) reaction Chemical Physics Letters. 431: 261-266. DOI: 10.1016/J.Cplett.2006.10.005 |
0.377 |
|
| 2006 |
Kerkeni B, Clary DC. Quantum dynamics calculations of the Mu + CH4 → MuH + CH3 reaction rate constants Chemical Physics Letters. 421: 499-503. DOI: 10.1016/J.Cplett.2005.12.107 |
0.43 |
|
| 2005 |
Mella M, Kuo JL, Clary DC, Klein ML. Nuclear quantum effects on the structure and energetics of (H2O)6H+. Physical Chemistry Chemical Physics : Pccp. 7: 2324-32. PMID 19785117 DOI: 10.1039/B501678A |
0.392 |
|
| 2005 |
Kerkeni B, Clary DC. The effect of the torsional and stretching vibrations of C2H6 on the H + C2H6 --> H2 + C2H5 reaction. The Journal of Chemical Physics. 123: 64305. PMID 16122306 DOI: 10.1063/1.1935516 |
0.403 |
|
| 2005 |
Clary DC. Chemistry. Geometric phase in chemical reactions. Science (New York, N.Y.). 309: 1195-6. PMID 16109871 DOI: 10.1126/Science.1117201 |
0.365 |
|
| 2005 |
Miller TF, Clary DC, Meijer AJ. Collision-induced conformational changes in glycine. The Journal of Chemical Physics. 122: 244323. PMID 16035773 DOI: 10.1063/1.1927527 |
0.734 |
|
| 2005 |
Tautermann CS, Clary DC. The importance of tunneling in the first hydrogenation step in ammonia synthesis over a Ru(0001) surface. The Journal of Chemical Physics. 122: 134702. PMID 15847484 DOI: 10.1063/1.1862612 |
0.444 |
|
| 2005 |
Miller TF, Clary DC. Torsional anharmonicity in the conformational thermodynamics of flexible molecules Molecular Physics. 103: 1573-1578. DOI: 10.1080/00268970500096145 |
0.579 |
|
| 2005 |
Kerkeni B, Clary DC. Quantum dynamics and kinetics of the abstraction reactions by H atoms of primary and secondary hydrogens in C3H8 Molecular Physics. 103: 1745-1755. DOI: 10.1080/00268970500044764 |
0.481 |
|
| 2004 |
Kerkeni B, Clary DC. Ab initio rate constants from hyperspherical quantum scattering: application to H+C2H6 and H+CH3OH. The Journal of Chemical Physics. 121: 6809-21. PMID 15473738 DOI: 10.1063/1.1789472 |
0.46 |
|
| 2004 |
Charlo D, Clary DC. Quantum-mechanical calculations on pressure and temperature dependence of three-body recombination reactions: application to ozone formation rates. The Journal of Chemical Physics. 120: 2700-7. PMID 15268414 DOI: 10.1063/1.1635361 |
0.408 |
|
| 2004 |
Kerkeni B, Clary DC. Ab initio rate constants from hyperspherical quantum scattering: application to H + CH4 --> H2 + CH3. The Journal of Chemical Physics. 120: 2308-18. PMID 15268369 DOI: 10.1063/1.1635816 |
0.375 |
|
| 2004 |
Shalashilin DV, Child MS, Clary DC. Quantum initial value representation simulation of water trimer far infrared absorption spectrum. The Journal of Chemical Physics. 120: 5608-15. PMID 15267437 DOI: 10.1063/1.1650299 |
0.395 |
|
| 2004 |
Miller TF, Clary DC. Quantum free energies of the conformers of glycine on an ab initio potential energy surface Physical Chemistry Chemical Physics. 6: 2563-2571. DOI: 10.1039/B314644H |
0.591 |
|
| 2004 |
Kerkeni B, Clary DC. Kinetic isotope effects in the reactions of D atoms with CH4, C2H6, and CH3OH: Quantum dynamics calculations Journal of Physical Chemistry A. 108: 8966-8972. DOI: 10.1021/Jp048440Q |
0.408 |
|
| 2004 |
Miller TF, Clary DC. Predicting conformations of biomolecules: Application to a noradrenaline analogue Journal of Physical Chemistry B. 108: 2484-2488. DOI: 10.1021/Jp037444C |
0.567 |
|
| 2004 |
Volpi A, Clary DC. Theoretical investigation of the surface reaction N(ads) + H(ads) → NH(ads) on Ru(0001) using density functional calculations, variational transition-state theory, and semiclassical tunneling method Journal of Physical Chemistry B. 108: 336-345. DOI: 10.1021/Jp0361475 |
0.428 |
|
| 2003 |
Althorpe SC, Clary DC. Quantum scattering calculations on chemical reactions. Annual Review of Physical Chemistry. 54: 493-529. PMID 12651964 DOI: 10.1146/Annurev.Physchem.54.011002.103750 |
0.675 |
|
| 2003 |
Mella M, Clary DC. Zero temperature quantum properties of small protonated water clusters (H2O)nH+ (n = 1-5) Journal of Chemical Physics. 119: 10048-10062. DOI: 10.1063/1.1618222 |
0.412 |
|
| 2003 |
Miller TF, Clary DC. Torsional path integral Monte Carlo method for calculating the absolute quantum free energy of large molecules Journal of Chemical Physics. 119: 68-76. DOI: 10.1063/1.1568727 |
0.59 |
|
| 2003 |
Meijer AJHM, Fisher AJ, Clary DC. Surface Coverage Effects on the Formation of Molecular Hydrogen on a Graphite Surface via an Eley - Rideal Mechanism Journal of Physical Chemistry A. 107: 10862-10871. DOI: 10.1021/Jp035809N |
0.319 |
|
| 2003 |
Kerkeni B, Clary DC. A simplified reduced-dimensionality study to treat reactions of the type X + CZ3Y → XY + CZ3 Journal of Physical Chemistry A. 107: 10851-10856. DOI: 10.1021/Jp0303725 |
0.357 |
|
| 2003 |
Pogrebnya SK, Mandy ME, Clary DC. Vibrational relaxation in H2+H2: Full-dimensional quantum dynamical study International Journal of Mass Spectrometry. 223: 335-342. DOI: 10.1016/S1387-3806(02)00869-2 |
0.401 |
|
| 2002 |
Costa LS, Clary DC. Calculation of the energy levels of weakly bound molecular trimers: Application to (H2)3 Journal of Chemical Physics. 117: 7512-7519. DOI: 10.1063/1.1507583 |
0.402 |
|
| 2002 |
Charlo D, Clary DC. Quantum-mechanical calculations on termolecular association reactions XY+Z+M→XYZ+M: Application to ozone formation Journal of Chemical Physics. 117: 1660-1672. DOI: 10.1063/1.1485069 |
0.449 |
|
| 2002 |
Clary DC, Meijer AJHM. Excitation of torsional modes of proteins via collisional energy transfer: A quantum dynamical approach Journal of Chemical Physics. 116: 9829-9838. DOI: 10.1063/1.1476319 |
0.373 |
|
| 2002 |
Miller TF, Clary DC. Torsional path integral Monte Carlo method for the quantum simulation of large molecules Journal of Chemical Physics. 116: 8262-8269. DOI: 10.1063/1.1467342 |
0.601 |
|
| 2002 |
Meijer AJHM, Farebrother AJ, Clary DC. Isotope effects in the formation of molecular hydrogen on a graphite surface via an Eley-Rideal mechanism Journal of Physical Chemistry A. 106: 8996-9008. DOI: 10.1021/Jp020983H |
0.384 |
|
| 2002 |
Clary DC, Buonomo E, Sims IR, Smith IWM, Geppert WD, Naulin C, Costes M, Cartechini L, Casavecchia P. C + C2H2: A key reaction in interstellar chemistry Journal of Physical Chemistry A. 106: 5541-5552. DOI: 10.1021/Jp020310Z |
0.351 |
|
| 2002 |
Palma J, Echave J, Clary DC. Rate constants for the CH4 + H → CH3 + H2 reaction calculated with a generalized reduced-dimensionality method Journal of Physical Chemistry A. 106: 8256-8260. DOI: 10.1021/Jp014014I |
0.405 |
|
| 2002 |
Palma J, Echave J, Clary DC. The effect of the symmetric and asymmetric streching vibrations on the CH3D + O(3P) → CH3 + OD reaction Chemical Physics Letters. 363: 529-533. DOI: 10.1016/S0009-2614(02)01239-3 |
0.342 |
|
| 2002 |
Pogrebnya SK, Clary DC. A full-dimensional quantum dynamical study of vibrational relaxation in H2 + H2 Chemical Physics Letters. 363: 523-528. DOI: 10.1016/S0009-2614(02)01237-X |
0.384 |
|
| 2001 |
van Mourik T, Price SL, Clary DC. Diffusion Monte Carlo simulations on uracil-water using an anisotropic atom-atom potential model. Faraday Discussions. 95-108; discussion 1. PMID 11605284 DOI: 10.1039/B008855M |
0.527 |
|
| 2001 |
Palma J, Clary DC. Improving reduced dimensionality quantum reaction dynamics with a generalized transition state. Application to CH4+O(3P) Journal of Chemical Physics. 115: 2188-2197. DOI: 10.1063/1.1383794 |
0.443 |
|
| 2001 |
Clary DC. Torsional diffusion Monte Carlo: A method for quantum simulations of proteins Journal of Chemical Physics. 114: 9725-9732. DOI: 10.1063/1.1368402 |
0.352 |
|
| 2001 |
Meijer AJHM, Farebrother AJ, Clary DC, Fisher AJ. Time-dependent quantum mechanical calculations on the formation of molecular hydrogen on, a graphite surface via an eley-rideal mechanism Journal of Physical Chemistry A. 105: 2173-2182. DOI: 10.1021/Jp003839+ |
0.449 |
|
| 2001 |
Buonomo E, Clary DC. A quantum study on the reaction between C(3P) and acetylene Journal of Physical Chemistry A. 105: 2694-2707. DOI: 10.1021/Jp003837P |
0.421 |
|
| 2001 |
Pogrebnya SK, Richardson AJ, Clary DC. Non-orthogonal basis sets for hyperspherical coordinate calculations on chemical reactions Chemical Physics Letters. 346: 149-154. DOI: 10.1016/S0009-2614(01)00942-3 |
0.405 |
|
| 2000 |
Clary DC, Benoit DM, van Mourik T. H-densities: a new concept for hydrated molecules. Accounts of Chemical Research. 33: 441-7. PMID 10913232 DOI: 10.1021/Ar9800643 |
0.422 |
|
| 2000 |
Palma J, Clary DC. A quantum model Hamiltonian to treat reactions of the type X+YCZ3 →XY+CZ3: Application to O(3P)+CH4→OH+CH3 Journal of Chemical Physics. 112: 1859-1867. DOI: 10.1063/1.480749 |
0.357 |
|
| 2000 |
Benoit DM, Clary DC. Quaternion formulation of diffusion quantum Monte Carlo for the rotation of rigid molecules in clusters Journal of Chemical Physics. 113: 5193-5202. DOI: 10.1063/1.1288788 |
0.341 |
|
| 2000 |
Palma J, Clary DC. The effect of the symmetric and asymmetric stretching vibrations of CH4 on the O(3P) + CH4 → OH + CH3 reaction Physical Chemistry Chemical Physics. 2: 4105-4114. DOI: 10.1039/B003184O |
0.347 |
|
| 2000 |
Van Mourik T, Benoit DM, Price SL, Clary DC. Ab initio and diffusion Monte Carlo study of uracil-water, thymine- water, cytosine-water, and cytosine-(water)2 Physical Chemistry Chemical Physics. 2: 1281-1290. DOI: 10.1039/A909183A |
0.569 |
|
| 2000 |
Pogrebnya SK, Palma J, Clary DC, Echave J. Quantum scattering and quasi-classical trajectory calculations for the H2 + OH ⇆ H2O + H reaction on a new potential surface Physical Chemistry Chemical Physics. 2: 693-700. DOI: 10.1039/A908080E |
0.454 |
|
| 2000 |
Benoit DM, Clary DC. Quantum simulation of phenol-water clusters Journal of Physical Chemistry A. 104: 5590-5599. DOI: 10.1021/Jp994420Q |
0.355 |
|
| 2000 |
Mourik TV, Price SL, Clary DC. Ab initio calculations on indole-water, 1-methylindole-water and indole- (water)2 Chemical Physics Letters. 331: 253-261. DOI: 10.1016/S0009-2614(00)01168-4 |
0.554 |
|
| 2000 |
Mourik Tv, Price SL, Clary DC. Ab initio calculations on indole–water, 1-methylindole–water and indole–(water)2 Chemical Physics Letters. 331: 253-261. DOI: 10.1016/S0009-2614(00)01168-4 |
0.485 |
|
| 2000 |
Farebrother AJ, Meijer AJHM, Clary DC, Fisher AJ. Formation of molecular hydrogen on a graphite surface via an Eley-Rideal mechanism Chemical Physics Letters. 319: 303-308. DOI: 10.1016/S0009-2614(00)00128-7 |
0.488 |
|
| 2000 |
Farebrother AJ, Meijer AJ, Clary DC, Fisher AJ. Formation of molecular hydrogen on a graphite surface via an Eley–Rideal mechanism Chemical Physics Letters. 319: 303-308. DOI: 10.1016/S0009-2614(00)00128-7 |
0.601 |
|
| 2000 |
Clary DC. Perspective on "Quantum mechanical reactive scattering for three-dimensional atom plus diatom systems. II. Accurate cross sections for H + H2" Theoretical Chemistry Accounts. 103: 326-327. DOI: 10.1007/978-3-662-10421-7_49 |
0.34 |
|
| 1999 |
Wheeler MD, Anderson DT, Todd MW, Lester MI, Krause PJ, Clary DC. Mode-selective decay dynamics of the ortho-H2-OH complex: Experiment and theory Molecular Physics. 97: 151-158. DOI: 10.1080/00268979909482817 |
0.459 |
|
| 1999 |
Kalyanaraman C, Clary DC, Sathyamurthy N. Isotopic branching in (He,HD+) collisions: A time-dependent quantum mechanical study in three dimensions Journal of Chemical Physics. 111: 10910-10918. DOI: 10.1063/1.480454 |
0.401 |
|
| 1999 |
Clary DC, Benoit DM. Diffusion Monte Carlo simulations of the dipole-bound state of the water dimer anion Journal of Chemical Physics. 111: 10559-10565. DOI: 10.1063/1.480409 |
0.389 |
|
| 1999 |
Craimer M, Pogrebnya SK, Clary DC. Quantum mechanical study of the vibrational relaxation of O+ 2 colliding with Kr Journal of Chemical Physics. 111: 1972-1978. DOI: 10.1063/1.479465 |
0.445 |
|
| 1999 |
Schmatz S, Clary DC. Quantum scattering calculations on the SN2 reaction Cl−+CH3Br→ClCH3+Br− Journal of Chemical Physics. 110: 9483-9491. DOI: 10.1063/1.478913 |
0.441 |
|
| 1999 |
Miranda MPd, Pogrebnya SK, Clary DC. Quantum stereodynamics of four-atom reactions: theory and application to H2+OH↔H2O+H Faraday Discussions. 113: 119-132. DOI: 10.1039/A901948K |
0.414 |
|
| 1999 |
Krause PJ, Clary DC. Time-dependent wavepacket study of the vibrational predissociation of He2Br2 Physchemcomm. 2: 1DUMMY. DOI: 10.1039/A900605B |
0.309 |
|
| 1999 |
Hernández MI, Campos-Martínez J, Villarreal P, Schmatz S, Clary DC. Quantum-mechanical study of the resonances of the S(N)2 reaction Cl- + CH3Cl → ClCH3 + Cl- Physical Chemistry Chemical Physics. 1: 1197-1203. DOI: 10.1039/A808511K |
0.411 |
|
| 1999 |
Clary DC. Quantum dynamics of the O(3P) + CH4 → CH3 + OH reaction Physical Chemistry Chemical Physics. 1: 1173-1179. DOI: 10.1039/A808184K |
0.39 |
|
| 1999 |
van Mourik T, Price SL, Clary DC. Ab Initio Calculations on Uracil−Water The Journal of Physical Chemistry A. 103: 1611-1618. DOI: 10.1021/Jp983337K |
0.559 |
|
| 1999 |
Iosue JL, Benoit DM, Clary DC. Diffusion Monte Carlo simulations of methanol-water clusters Chemical Physics Letters. 301: 275-280. DOI: 10.1016/S0009-2614(99)00035-4 |
0.347 |
|
| 1998 |
Clary DC. Quantum theory of chemical reaction dynamics Science (New York, N.Y.). 279: 1879-82. PMID 9506929 DOI: 10.1126/Science.279.5358.1879 |
0.413 |
|
| 1998 |
Krause PJ, Clary DC. Vibrational predissociation of D2HF and H2HF with a new potential energy surface Molecular Physics. 93: 619-625. DOI: 10.1080/00268979809482248 |
0.421 |
|
| 1998 |
Schmatz S, Clary DC. Quantum scattering on SN2 reactions: Influence of azimuthal rotations Journal of Chemical Physics. 109: 8200-8217. DOI: 10.1063/1.477482 |
0.42 |
|
| 1998 |
De Miranda MP, Clary DC, Castillo JF, Manolopoulos DE. Using quantum rotational polarization moments to describe the stereodynamics of the H+D2(v=0,j=0)→HD(v′,j′) + D reaction Journal of Chemical Physics. 108: 3142-3153. DOI: 10.1063/1.476369 |
0.631 |
|
| 1998 |
Lauvergnat D, Clary DC. Reactive scattering of highly vibrationally excited oxygen molecules: Ozone formation? Journal of Chemical Physics. 108: 3566-3573. DOI: 10.1063/1.475751 |
0.355 |
|
| 1998 |
Ochoa De Aspuru G, Clary DC. New potential energy function for four-atom reactions. Application to OH + H2 Journal of Physical Chemistry A. 102: 9631-9637. DOI: 10.1021/Jp982433I |
0.372 |
|
| 1998 |
Kalyanaraman C, Clary DC. Time-dependent wavepacket calculations on polyatomic reactive scattering Computer Physics Communications. 108: 191-199. DOI: 10.1016/S0010-4655(97)00114-8 |
0.334 |
|
| 1998 |
Krause PJ, Clary DC, Anderson DT, Todd MW, Schwartz RL, Lester MI. Time-resolved dissociation of the H2-OH entrance channel complex Chemical Physics Letters. 294: 518-522. DOI: 10.1016/S0009-2614(98)00869-0 |
0.363 |
|
| 1998 |
Benoit DM, Chavagnac AX, Clary DC. Speed improvement of diffusion quantum Monte Carlo calculations on weakly bound clusters Chemical Physics Letters. 283: 269-276. DOI: 10.1016/S0009-2614(97)01396-1 |
0.35 |
|
| 1997 |
Pogrebnya SK, Echave J, Clary DC. Quantum theory of four-atom reactions using arrangement channel hyperspherical coordinates: Formulation and application to OH+H2↔H2O+H Journal of Chemical Physics. 107: 8975-8984. DOI: 10.1063/1.475189 |
0.443 |
|
| 1997 |
Le Garrec J, Rowe BR, Queffelec JL, Mitchell JBA, Clary DC. Temperature dependence of the rate constant for the Cl−+CH3Br reaction down to 23 K The Journal of Chemical Physics. 107: 1021-1024. DOI: 10.1063/1.474431 |
0.318 |
|
| 1997 |
Jordan MJT, Clary DC. Classical and approximate quantum investigations of vibrational energy transfer in S1 p-difluorobenzene Journal of Chemical Physics. 106: 5439-5453. DOI: 10.1063/1.473569 |
0.459 |
|
| 1997 |
De Miranda MP, Clary DC. Quantum dynamical stereochemistry of atom-diatom reactions Journal of Chemical Physics. 106: 4509-4521. DOI: 10.1063/1.473483 |
0.383 |
|
| 1997 |
Clary DC, Palma J. Quantum dynamics of the Walden inversion reaction Cl−+CH3Cl→ClCH3+Cl− Journal of Chemical Physics. 106: 575-583. DOI: 10.1063/1.473397 |
0.456 |
|
| 1997 |
Sorenson JM, Gregory JK, Clary DC. The C6H6-(H2O)2 complex: Theoretical predictions of the structure, energetics, and tunneling dynamics Journal of Chemical Physics. 106: 849-863. DOI: 10.1063/1.473180 |
0.461 |
|
| 1997 |
Clary DC, Gregory JK, Jordan MJT, Kauppi E. Calculation of the photodetachment spectrum for H3O- Journal of the Chemical Society - Faraday Transactions. 93: 747-753. DOI: 10.1039/A605739J |
0.337 |
|
| 1997 |
Palma J, Echave J, Clary DC. Quasiclassicaltrajectorystudyof thereactionH2+OH→H2O+H: Comparison with quantum results Journal of the Chemical Society, Faraday Transactions. 93: 841-846. DOI: 10.1039/A605699G |
0.421 |
|
| 1997 |
Jeffrey SJ, Smith SC, Clary DC. Calculation of the vibrational spectral density of NO2 via density correlation functions Chemical Physics Letters. 273: 55-61. DOI: 10.1016/S0009-2614(97)00582-4 |
0.337 |
|
| 1997 |
Krause PJ, Clary DC. The vibrational predissociation of HeBr2: A wavepacket study Chemical Physics Letters. 271: 171-177. DOI: 10.1016/S0009-2614(97)00421-1 |
0.43 |
|
| 1997 |
Munn NS, Clary DC. Subsurface effects in the dissociation of H2 on Pd(111) Chemical Physics Letters. 266: 437-442. DOI: 10.1016/S0009-2614(97)00036-5 |
0.32 |
|
| 1997 |
González AI, Clary DC, Yáñez M. Calculations of rate constants for reactions of first and second row cations Theoretical Chemistry Accounts. 98: 33-41. DOI: 10.1007/S002140050275 |
0.403 |
|
| 1996 |
Gregory JK, Clary DC. Quantum simulation of the benzene-water complex Molecular Physics. 88: 33-52. DOI: 10.1080/00268979650026587 |
0.463 |
|
| 1996 |
Brown DFR, Gibbs MN, Clary DC. Combining ab initio computations, neural networks, and diffusion Monte Carlo: An efficient method to treat weakly bound molecules Journal of Chemical Physics. 105: 7597-7604. DOI: 10.1063/1.472596 |
0.407 |
|
| 1996 |
Munn NS, Clary DC. H2 dissociation on metal surfaces: Six-dimensional approximate quantum calculations Journal of Chemical Physics. 105: 5258-5264. DOI: 10.1063/1.472337 |
0.378 |
|
| 1996 |
Gregory JK, Clary DC. Tunneling dynamics in water tetramer and pentamer Journal of Chemical Physics. 105: 6626-6633. DOI: 10.1063/1.471976 |
0.387 |
|
| 1996 |
Wang L, Clary DC. Time‐dependent wave‐packet studies on the sticking of HCl to an ice surface The Journal of Chemical Physics. 104: 5663-5673. DOI: 10.1063/1.471772 |
0.359 |
|
| 1996 |
Hernández MI, Clary DC. Four-center reactions: A quantal model for H4 Journal of Chemical Physics. 104: 8413-8423. DOI: 10.1063/1.471591 |
0.412 |
|
| 1996 |
Brown DFR, Gregory JK, Clary DC. A method to calculate vibrational frequency shifts in heteroclusters: Application to N2 +-Hen Journal of the Chemical Society - Faraday Transactions. 92: 11-15. DOI: 10.1039/Ft9969200011 |
0.345 |
|
| 1996 |
Liu K, Brown MG, Carter C, Saykally RJ, Gregory JK, Clary DC. Characterization of a cage form of the water hexamer Nature. 381: 501-503. DOI: 10.1038/381501A0 |
0.31 |
|
| 1996 |
Gregory JK, Clary DC. Structure of water clusters. The contribution of many-body forces, monomer relaxation, and vibrational zero-point energy Journal of Physical Chemistry. 100: 18014-18022. DOI: 10.1021/Jp9616019 |
0.39 |
|
| 1996 |
Sorenson JM, Gregory JK, Clary DC. Diffusion Monte Carlo studies of isotope-substituted water trimers Chemical Physics Letters. 263: 680-686. DOI: 10.1016/S0009-2614(96)01264-X |
0.342 |
|
| 1996 |
Wang L, Clary DC. A quenching method in quantum-classical studies of dynamics with a bifurcating wavefunction Chemical Physics Letters. 262: 284-291. DOI: 10.1016/0009-2614(96)01105-0 |
0.324 |
|
| 1995 |
Gregory JK, Clary DC. Three-body effects on molecular properties in the water trimer Journal of Chemical Physics. 103: 8924-8930. DOI: 10.1063/1.470082 |
0.389 |
|
| 1995 |
Althorpe SC, Clary DC. A new method for calculating the rovibrational states of polyatomics with application to water dimer The Journal of Chemical Physics. 102: 4390-4399. DOI: 10.1063/1.469488 |
0.66 |
|
| 1995 |
Gregory JK, Clary DC. Calculations of the tunneling splittings in water dimer and trimer using diffusion Monte Carlo The Journal of Chemical Physics. 102: 7817-7829. DOI: 10.1063/1.468982 |
0.408 |
|
| 1995 |
Gregory JK, Wales DJ, Clary DC. Reaction path zero-point energy from diffusion Monte Carlo calculations The Journal of Chemical Physics. 102: 1592-1596. DOI: 10.1063/1.468891 |
0.457 |
|
| 1995 |
Hernández R, Toumi R, Clary DC. State-selected vibrational relaxation rates for highly vibrational excited oxygen molecules The Journal of Chemical Physics. 102: 9544-9556. DOI: 10.1063/1.468770 |
0.417 |
|
| 1995 |
Clary DC, Gilbert RG, Bernshtein V, Oref I. Mechanisms for supercollisions Faraday Discussions. 102: 423-433. DOI: 10.1039/Fd9950200423 |
0.427 |
|
| 1995 |
Nyman G, Clary DC, Levine RD. Potential energy surface effects on differential cross sections for polyatomic reactions Chemical Physics. 191: 223-233. DOI: 10.1016/0301-0104(94)00368-K |
0.611 |
|
| 1995 |
Pogrebnya SK, Kliesch A, Clary DC, Cacciatore M. Vibrational relaxation in NO+He: accurate quantum mechanical study International Journal of Mass Spectrometry and Ion Processes. 149: 207-215. DOI: 10.1016/0168-1176(95)04261-I |
0.464 |
|
| 1995 |
Munn NS, Clary DC. Reduced-dimension quantum calculations for molecule-surface reactions Chemical Physics Letters. 246: 399-404. DOI: 10.1016/0009-2614(95)01139-0 |
0.448 |
|
| 1995 |
Hernández R, Clary DC. Electronic spectra of the OH(A2Σ+)-H2 and OH(A2Σ+)-D2 complexes Chemical Physics Letters. 244: 421-426. DOI: 10.1016/0009-2614(95)00944-Y |
0.387 |
|
| 1995 |
Gregory JK, Clary DC. Quantum simulation of weakly bound complexes using direct ab initio energy points Chemical Physics Letters. 237: 39-44. DOI: 10.1016/0009-2614(95)00283-A |
0.441 |
|
| 1995 |
Clary DC. Reactions of strongly polar ions with molecules Chemical Physics Letters. 232: 267-272. DOI: 10.1016/0009-2614(94)01349-Z |
0.38 |
|
| 1994 |
Miller SM, Clary DC, Kliesch A, Werner HJ. Rotationally inelastic and bound state dynamics of h2-oh(X2it) Molecular Physics. 83: 405-428. DOI: 10.1080/00268979400101341 |
0.411 |
|
| 1994 |
Clary DC, Nyman G, Hernandez R. Mode selective chemistry in the reactions of OH with HBr and HCI The Journal of Chemical Physics. 101: 3704-3714. DOI: 10.1063/1.468467 |
0.667 |
|
| 1994 |
Sandler P, Buch V, Clary DC. Calculation of expectation values of molecular systems using diffusion Monte Carlo in conjunction with the finite field method The Journal of Chemical Physics. 101: 6353-6355. DOI: 10.1063/1.468388 |
0.33 |
|
| 1994 |
Sims IR, Smith IWM, Clary DC, Bocherel P, Rowe BR. Ultra-low temperature kinetics of neutral-neutral reactions: New experimental and theoretical results for OH+HBr between 295 and 23 K The Journal of Chemical Physics. 101: 1748-1751. DOI: 10.1063/1.467733 |
0.342 |
|
| 1994 |
Hernández MI, Clary DC. A study of HOCO resonances in the OH+CO→CO2+H reaction The Journal of Chemical Physics. 101: 2779-2784. DOI: 10.1063/1.467593 |
0.438 |
|
| 1994 |
Althorpe SC, Clary DC. Calculation of the intermolecular bound states for water dimer The Journal of Chemical Physics. 101: 3603-3609. DOI: 10.1063/1.467545 |
0.668 |
|
| 1994 |
Nyman G, Clary DC. Quantum scattering calculations on the CH4+OH→CH 3+H2O reaction The Journal of Chemical Physics. 101: 5756-5771. DOI: 10.1063/1.467360 |
0.66 |
|
| 1994 |
Echave J, Clary DC. Quantum theory of planar four-atom reactions The Journal of Chemical Physics. 100: 402-422. DOI: 10.1063/1.466954 |
0.427 |
|
| 1994 |
Nyman G, Clary DC. Vibrational and rotational effects in the Cl+HOD ⇆ HCl+OD reaction Journal of Chemical Physics. 100: 3556-3567. DOI: 10.1063/1.466398 |
0.666 |
|
| 1994 |
Gregory JK, Clary DC. A comparison of conventional and rigid body diffusion Monte Carlo techniques. Application to water dimer Chemical Physics Letters. 228: 547-554. DOI: 10.1016/0009-2614(94)00987-2 |
0.388 |
|
| 1994 |
Pogrebnya SK, Clary DC. Coupled states calculations on vibrational relaxation of N+ 2 in collisions with He Chemical Physics Letters. 219: 366-371. DOI: 10.1016/0009-2614(94)00126-X |
0.418 |
|
| 1994 |
Nyman G, Clary DC. Vibrational and rotational effects in the Cl+HOD↔HCl+OD reaction The Journal of Chemical Physics. 100: 3556-3567. |
0.567 |
|
| 1994 |
Clary DC, Haider N, Husain D, Kabir M. Interstellar carbon chemistry: Reaction rates of neutral atomic carbon with organic molecules Astrophysical Journal. 422: 416-422. |
0.498 |
|
| 1993 |
Clary DC, Schatz GC. Quantum and quasiclassical calculations on the OH+CO→CO2+H reaction Journal of Chemical Physics. 99: 4578-4589. DOI: 10.1063/1.466057 |
0.486 |
|
| 1993 |
Nyman G, Clary DC. Quantum scattering calculations on H2O+H→H2+OH and isotopes: Rotational distributions and cross sections The Journal of Chemical Physics. 99: 7774-7786. DOI: 10.1063/1.465655 |
0.651 |
|
| 1993 |
Wickham AG, Clary DC. Rate coefficient expressions for reactions of molecules in 2Π electronic states at low temperatures The Journal of Chemical Physics. 98: 420-426. DOI: 10.1063/1.464635 |
0.368 |
|
| 1993 |
Lester MI, Loomis RA, Giancarlo LC, Berry MT, Chakravarty C, Clary DC. Refinement of the OH A 2Σ+(v=0)+Ar intermolecular potential energy surface The Journal of Chemical Physics. 98: 9320-9334. DOI: 10.1063/1.464411 |
0.624 |
|
| 1993 |
Clary DC, Stoecklin TS, Wickham AG. Rate constants for chemical reactions of radicals at low temperatures Journal of the Chemical Society, Faraday Transactions. 89: 2185-2191. DOI: 10.1039/Ft9938902185 |
0.382 |
|
| 1993 |
Bunker PR, Jensen P, Althorpe SC, Clary DC. An ab lnitio Calculation of the Low Rotation-Vibration Energies of the CO Dimer Journal of Molecular Spectroscopy. 157: 208-219. DOI: 10.1006/jmsp.1993.1017 |
0.724 |
|
| 1992 |
Bissonnette C, Clary DC. Vibrational predissociation of ArH2O The Journal of Chemical Physics. 97: 8111-8122. DOI: 10.1063/1.463432 |
0.452 |
|
| 1992 |
Clary DC. Vibrational predissociation in D2 HF The Journal of Chemical Physics. 96: 90-97. DOI: 10.1063/1.462423 |
0.401 |
|
| 1992 |
Wickham AG, Stoecklin TS, Clary DC. Reaction rates of ions with dipolar molecules in 2Π electronic states The Journal of Chemical Physics. 96: 1053-1061. DOI: 10.1063/1.462192 |
0.384 |
|
| 1992 |
Clary DC. Quantum scattering calculations on the OH+H2(v= 0,1), OH+D 2, and OD+H2 reactions The Journal of Chemical Physics. 96: 3656-3665. DOI: 10.1063/1.461919 |
0.426 |
|
| 1992 |
Stoecklin T, Clary DC, Palma A. Rate constant calculations for ion-symmetric top and ion-asymmetric top reactions Journal of the Chemical Society, Faraday Transactions. 88: 901-908. DOI: 10.1039/Ft9928800901 |
0.417 |
|
| 1991 |
Agg P, Clary D. Rotationally inelastic rates and Raman Q-branch linewidths for N2+ N2 Molecular Physics. 73: 317-333. DOI: 10.1080/00268979100101221 |
0.339 |
|
| 1991 |
Clary DC. Quantum reactive scattering of four‐atom reactions with nonlinear geometry: OH+H2→H2O+H The Journal of Chemical Physics. 95: 7298-7310. DOI: 10.1063/1.461407 |
0.49 |
|
| 1991 |
Chakravarty C, Clary DC, Esposti AD, Werner H. Calculations on vibrational predissociation of Ar–OH (A 2Σ+) The Journal of Chemical Physics. 95: 8149-8165. DOI: 10.1063/1.461295 |
0.681 |
|
| 1991 |
Agg PJ, Clary DC. Infinite order sudden calculation of Raman Q‐branch linewidths for H2O+H2O The Journal of Chemical Physics. 95: 1037-1048. DOI: 10.1063/1.461131 |
0.362 |
|
| 1991 |
Chakravarty C, Clary DC. Rovibrational spectra of open‐shell van der Waals complexes: Ar–OH(X 2Π) The Journal of Chemical Physics. 94: 4149-4160. DOI: 10.1063/1.460648 |
0.58 |
|
| 1991 |
Stoecklin T, Dateo CE, Clary DC. Rate constant calculations on fast diatom–diatom reactions J. Chem. Soc., Faraday Trans.. 87: 1667-1679. DOI: 10.1039/Ft9918701667 |
0.384 |
|
| 1991 |
Berry MT, Brustein MR, Lester MI, Chakravarty C, Clary DC. Stimulated emission pumping of van der Waals vibrations in the ground electronic state of OHAr Chemical Physics Letters. 178: 301-310. DOI: 10.1016/0009-2614(91)87073-K |
0.629 |
|
| 1991 |
Althorpe SC, Clary DC, Bunker PR. Calculation of the far-infrared spectra for (HF)2, (HCL)2 and (HBr)2 Chemical Physics Letters. 187: 345-353. DOI: 10.1016/0009-2614(91)80264-X |
0.694 |
|
| 1990 |
Clary DC. Fast Chemical Reactions: Theory Challenges Experiment Annual Review of Physical Chemistry. 41: 61-90. DOI: 10.1146/Annurev.Pc.41.100190.000425 |
0.363 |
|
| 1990 |
Kroes G, Rettschnick RPH, Dateo CE, Clary DC. Rotationally and vibrationally inelastic scattering of glyoxal at E=80 meV The Journal of Chemical Physics. 93: 287-311. DOI: 10.1063/1.459602 |
0.383 |
|
| 1990 |
Clary DC, Dateo CE, Stoecklin T. Prediction of the spectrum for excitation of the van der Waals modes in ArHCN The Journal of Chemical Physics. 93: 7666-7675. DOI: 10.1063/1.459398 |
0.433 |
|
| 1990 |
Clary DC, Knowles PJ. Calculation of van der Waals spectra for H2HF, D2HF, and H2DF The Journal of Chemical Physics. 93: 6334-6349. DOI: 10.1063/1.458976 |
0.413 |
|
| 1990 |
Chakravarty C, Clary DC, Esposti AD, Werner H. Calculation of the electronic spectrum for Ar–OH The Journal of Chemical Physics. 93: 3367-3378. DOI: 10.1063/1.458817 |
0.671 |
|
| 1990 |
Tiller AR, Clary DC. Calculations on the van der Waals spectrum of Ar–tetrazine The Journal of Chemical Physics. 92: 5875-5884. DOI: 10.1063/1.458357 |
0.399 |
|
| 1990 |
Brooks AN, Clary DC. Application of hyperspherical coordinates to four‐atom reactive scattering: H2+CN→H+HCN The Journal of Chemical Physics. 92: 4178-4190. DOI: 10.1063/1.457776 |
0.424 |
|
| 1990 |
Manolopoulos DE, Wyatt RE, Clary DC. Iterative solution in quantum scattering theory. The log derivative Kohn approach Journal of the Chemical Society, Faraday Transactions. 86: 1641-1648. DOI: 10.1039/Ft9908601641 |
0.578 |
|
| 1990 |
Broomfield K, Stansfield RA, Clary DC. Classical trajectory calculations of non-linear sputtering: SiCl4 sputtering of a Cu(001) surface using ab initio potentials Surface Science. 227: 369-389. DOI: 10.1016/S0039-6028(05)80025-1 |
0.365 |
|
| 1990 |
Kroes GJ, Rettschnick RPH, Clary DC. Rotationally and vibrationally inelastic scattering of glyoxal by helium at an energy of 96 meV Chemical Physics. 148: 359-379. DOI: 10.1016/0301-0104(90)89031-K |
0.369 |
|
| 1990 |
Chakravarty C, Clary D. Electronic spectrum of the ArOH complex: effect of isotopic substitution and temperature Chemical Physics Letters. 173: 541-550. DOI: 10.1016/0009-2614(90)87250-U |
0.605 |
|
| 1990 |
Clary D, Dateo C, Smith D. Rates for the reactions of open-shell ions with molecules Chemical Physics Letters. 167: 1-6. DOI: 10.1016/0009-2614(90)85060-P |
0.349 |
|
| 1989 |
Stansfield RA, Broomfield K, Clary DC. Classical-trajectory calculations on Ar+ sputtering of a Si(001) surface using an ab initio potential. Physical Review. B, Condensed Matter. 39: 7680-7696. PMID 9947449 DOI: 10.1103/Physrevb.39.7680 |
0.351 |
|
| 1989 |
Chakravarty C, Clary DC. Ion-dipole fragmentations Molecular Physics. 67: 1099-1115. DOI: 10.1080/00268978900101661 |
0.667 |
|
| 1989 |
Tiller AR, Peet AC, Clary DC. Prediction of the infrared spectrum for the neon–ethylene van der Waals complex The Journal of Chemical Physics. 91: 1079-1091. DOI: 10.1063/1.457180 |
0.391 |
|
| 1989 |
Nesbitt DJ, Child MS, Clary DC. Rydberg–Klein–Rees inversion of high resolution van der Waals infrared spectra: An intermolecular potential energy surface for Ar+HF (v=1) The Journal of Chemical Physics. 90: 4855-4864. DOI: 10.1063/1.456579 |
0.395 |
|
| 1989 |
Clary DC, Nesbitt DJ. Calculation of vibration–rotation spectra for rare gas–HCl complexes The Journal of Chemical Physics. 90: 7000-7013. DOI: 10.1063/1.456275 |
0.412 |
|
| 1989 |
Clary DC, Sonnenfroh DM. Quantum mechanical calculations on the Ar++N2 charge transfer reaction The Journal of Chemical Physics. 90: 1686-1693. DOI: 10.1063/1.456061 |
0.346 |
|
| 1989 |
Manolopoulos DE, Clary DC. Quantum calculations on reactive collisions Annual Reports On the Progress of Chemistry - Section C. 86: 95-118. DOI: 10.1039/PC9898600095 |
0.577 |
|
| 1989 |
Dateo CE, Clary DC. Isotopic branching ratio for the O++ HD reaction Journal of the Chemical Society, Faraday Transactions 2. 85: 1685. DOI: 10.1039/F29898501685 |
0.337 |
|
| 1989 |
Tiller AR, Peet AC, Clary DC. Coupled channel calculations on the vibrational predissociation of argon-para-difluorobenzene Chemical Physics. 129: 125-147. DOI: 10.1016/0301-0104(89)80024-2 |
0.408 |
|
| 1988 |
Broomfield K, Stansfield RA, Clary DC. Calculations on Ar+ sputtering of a Cu surface using an ab initio potential Surface Science. 202: 320-334. DOI: 10.1016/0039-6028(88)90077-5 |
0.365 |
|
| 1987 |
Peet AC, Clary DC, Hutson JM. A comparison of the vibrational predissociation rates in the rare-gas-ethylene clusters Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics. 83: 1719-1731. DOI: 10.1039/F29878301719 |
0.332 |
|
| 1987 |
Clary DC. Rate constants for the reactions of ions with dipolar polyatomic molecules Journal of the Chemical Society, Faraday Transactions 2. 83: 139. DOI: 10.1039/F29878300139 |
0.372 |
|
| 1987 |
Clary DC, Henshaw JP. Chemical reactions dominated by long-range intermolecular forces Faraday Discussions of the Chemical Society. 84: 333. DOI: 10.1039/Dc9878400333 |
0.421 |
|
| 1987 |
Clary DC, Henshaw JP. Reaction rates of electrons with dipolar molecules International Journal of Mass Spectrometry and Ion Processes. 80: 31-49. DOI: 10.1016/0168-1176(87)87020-9 |
0.381 |
|
| 1986 |
Peet AC, Clary DC. A theory for coriolis enhanced vibrational energy transfer and its application to D2CO + rare gas collisions Molecular Physics. 59: 529-545. DOI: 10.1080/00268978600102231 |
0.399 |
|
| 1986 |
Clary DC, Connor JNL, Southall WJE. Reactions of O(3P) with saturated hydrocarbons: Vibrationally adiabatic distorted wave calculations of product rotational distributions for two triatomic model reactions The Journal of Chemical Physics. 84: 2620-2623. DOI: 10.1063/1.450332 |
0.4 |
|
| 1986 |
Peet AC, Clary DC, Hutson JM. Vibrational predissociation of the ethylene dimer Faraday Discussions of the Chemical Society. 82: 327-342. DOI: 10.1039/Dc9868200327 |
0.4 |
|
| 1986 |
Peet AC, Clary DC, Hutson JM. Coupled channel calculations on the vibrational predissociation of the ethylene dimer Chemical Physics Letters. 125: 477-480. DOI: 10.1016/0009-2614(86)87083-X |
0.36 |
|
| 1985 |
Clary D. Calculations of rate constants for ion-molecule reactions using a combined capture and centrifugal sudden approximation Molecular Physics. 54: 605-618. DOI: 10.1080/00268978500100461 |
0.398 |
|
| 1985 |
Clary D, Smith D, Adams N. Temperature dependence of rate coefficients for reactions of ions with dipolar molecules Chemical Physics Letters. 119: 320-326. DOI: 10.1016/0009-2614(85)80425-5 |
0.359 |
|
| 1984 |
Clary D. Rates of chemical reactions dominated by long-range intermolecular forces Molecular Physics. 53: 3-21. DOI: 10.1080/00268978400102101 |
0.407 |
|
| 1984 |
Clary D. Use of localized rotational basis functions in non-reactive scattering with application to H + HF (v=1 → 0) Molecular Physics. 51: 1311-1319. DOI: 10.1080/00268978400100851 |
0.427 |
|
| 1984 |
Clary D. Vibrational energy transfer in organic molecules Molecular Physics. 51: 1299-1310. DOI: 10.1080/00268978400100841 |
0.451 |
|
| 1984 |
Clary DC, DePristo AE. Collisions of polyatomic molecules with solid surfaces: A semiclassical stochastic trajectory approach The Journal of Chemical Physics. 81: 5167-5178. DOI: 10.1063/1.447464 |
0.385 |
|
| 1984 |
Hutson JM, Clary DC, Beswick JA. Vibrational predissociation of the Ne–C2H4and Ar–C2H4van der Waals complexes The Journal of Chemical Physics. 81: 4474-4480. DOI: 10.1063/1.447416 |
0.4 |
|
| 1984 |
Clary DC. A new theory for vibrational and rotational energy transfer in the collisions of atoms with symmetric top molecules The Journal of Chemical Physics. 81: 4466-4473. DOI: 10.1063/1.447415 |
0.443 |
|
| 1983 |
Clary DC, Connor JN, Sun H. Glory undulations in total integral collision cross sections centrifugal sudden calculations for Ar-N2 Molecular Physics. 49: 1139-1147. DOI: 10.1080/00268978300101821 |
0.341 |
|
| 1983 |
Clary D. Effect of rotational excitation on chemical reaction cross sections Molecular Physics. 48: 619-629. DOI: 10.1080/00268978300100451 |
0.417 |
|
| 1983 |
Clary DC, DePristo AE. Application of scaling theory to vibrational relaxation in linear anharmonic triatomic molecules The Journal of Chemical Physics. 79: 2206-2211. DOI: 10.1063/1.446069 |
0.363 |
|
| 1983 |
Clary DC. Rotational and vibrational‐rotational relaxation in collisions of CO2(0110) with He atoms The Journal of Chemical Physics. 78: 4915-4923. DOI: 10.1063/1.445401 |
0.384 |
|
| 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 |
0.435 |
|
| 1982 |
Clary D. Quantum dynamical study of molecular overtone transitions induced by intense laser radiation Molecular Physics. 46: 1099-1108. DOI: 10.1080/00268978200101831 |
0.346 |
|
| 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 |
0.413 |
|
| 1982 |
Clary DC, Drolshagen G. The infinite‐order‐sudden method for light–heavy–light reactions: Application to D+HCl→DCl+H The Journal of Chemical Physics. 76: 5027-5033. DOI: 10.1063/1.442832 |
0.38 |
|
| 1982 |
Billing GD, Clary D. Comparison of semiclassical and quantum-mechanical cross sections and rate constants for CO2(0110) + M → CO2(000O) + M (M = He, Ne) Chemical Physics Letters. 90: 27-30. DOI: 10.1016/0009-2614(82)83318-6 |
0.379 |
|
| 1981 |
Clary D. New quantum-dynamical approximation for light-heavy-light chemical reactions in three dimensions Molecular Physics. 44: 1083-1097. DOI: 10.1080/00268978100103031 |
0.408 |
|
| 1981 |
Clary D, Connor J. Comparison of the rotationally adiabatic and vibrationally adiabatic distorted wave methods for the H + H2(v=0,j=0)→H2(v′=0,j′)+H and D + H2(v=0,j=0)→DH(v′=0,j′)+H chemical reactions Molecular Physics. 43: 621-639. DOI: 10.1080/00268978100101551 |
0.339 |
|
| 1981 |
Clary D. Decoupling the vibrational modes in triatomic molecule collision calculations Molecular Physics. 43: 469-481. DOI: 10.1080/00268978100101451 |
0.431 |
|
| 1981 |
Clary D. Vibrational energy transfer in diatom-triatom collisions Molecular Physics. 42: 1121-1136. DOI: 10.1080/00268978100100851 |
0.424 |
|
| 1981 |
Clary DC. Quantum calculations on the collisions of nonlinear triatomic molecules with atoms: Vibrational excitation in He+SO2(v1v2v3) The Journal of Chemical Physics. 75: 2899-2907. DOI: 10.1063/1.442364 |
0.474 |
|
| 1981 |
Clary DC. Quantum test of quasiclassical calculations on atom–triatom collisions The Journal of Chemical Physics. 75: 2023-2025. DOI: 10.1063/1.442237 |
0.404 |
|
| 1981 |
Clary DC. Quantum study of vibrational excitation in the three‐dimensional collisions of CO2 with rare gas atoms The Journal of Chemical Physics. 75: 209-219. DOI: 10.1063/1.441827 |
0.458 |
|
| 1981 |
Clary DC, Connor JNL. Vibrationally adiabatic distorted wave calculation for the rotationally excited reaction H+H2(v = 0, j)→H2(v′ = 0, j′)+H The Journal of Chemical Physics. 74: 6991-6993. DOI: 10.1063/1.441073 |
0.373 |
|
| 1980 |
Clary D. Quantum-dynamical study of the translational-vibrational energy transfer in the collinear collisions of atoms with triatomic molecules Molecular Physics. 39: 1295-1310. DOI: 10.1080/00268978000101091 |
0.436 |
|
| 1979 |
Clary DC, Connor JNL, Edge CJ. Quantum and quasiclassical study of the collinear reaction O(3P) + H2 → OH + H using a LEPS and fitted AB initio potential energy surface Chemical Physics Letters. 68: 154-157. DOI: 10.1016/0009-2614(79)80090-1 |
0.313 |
|
| 1977 |
Clary DC. Variational calculations on many-electron diatomic molecules using Hylleraas-type wavefunctions Molecular Physics. 34: 793-811. DOI: 10.1080/00268977700102111 |
0.402 |
|
| 1976 |
Clary DC, Handy NC. CI-Hylleraas variational calculation on the ground state of the neon atom Physical Review A. 14: 1607-1613. DOI: 10.1103/Physreva.14.1607 |
0.472 |
|
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