| Year |
Citation |
Score |
| 2020 |
Lawrence JE, Manolopoulos DE. A general non-adiabatic quantum instanton approximation. The Journal of Chemical Physics. 152: 204117. PMID 32486674 DOI: 10.1063/5.0009109 |
0.413 |
|
| 2020 |
Lindoy LP, Fay TP, Manolopoulos DE. Quantum mechanical spin dynamics of a molecular magnetoreceptor. The Journal of Chemical Physics. 152: 164107. PMID 32357766 DOI: 10.1063/5.0006411 |
0.389 |
|
| 2019 |
Lawrence JE, Manolopoulos DE. An analysis of isomorphic RPMD in the golden rule limit. The Journal of Chemical Physics. 151: 244109. PMID 31893911 DOI: 10.1063/1.5138913 |
0.422 |
|
| 2019 |
Alvertis AM, Barford W, Bourne Worster S, Burghardt I, Datta A, Dijkstra A, Fay T, Ghosh S, Grünbaum T, Habershon S, Hore PJ, Hutchinson D, Iyengar S, Jones AR, Jones G, ... ... Manolopoulos D, et al. Quantum coherence in complex environments: general discussion. Faraday Discussions. PMID 31793613 DOI: 10.1039/C9Fd90076D |
0.773 |
|
| 2019 |
Althorpe SC, Barford W, Blumberger J, Bungey C, Burghardt I, Datta A, Ghosh S, Giannini S, Grünbaum T, Habershon S, Hammes-Schiffer S, Hay S, Iyengar S, Jones G, Kelly A, ... ... Manolopoulos D, et al. Emerging opportunities and future directions: general discussion. Faraday Discussions. PMID 31777883 DOI: 10.1039/C9Fd90077B |
0.736 |
|
| 2019 |
Lawrence JE, Manolopoulos DE. Path integral methods for reaction rates in complex systems. Faraday Discussions. PMID 31657820 DOI: 10.1039/C9Fd00084D |
0.413 |
|
| 2019 |
Fay TP, Lindoy LP, Manolopoulos DE. Electron spin relaxation in radical pairs: Beyond the Redfield approximation. The Journal of Chemical Physics. 151: 154117. PMID 31640365 DOI: 10.1063/1.5125752 |
0.326 |
|
| 2019 |
Lawrence JE, Fletcher T, Lindoy LP, Manolopoulos DE. On the calculation of quantum mechanical electron transfer rates. The Journal of Chemical Physics. 151: 114119. PMID 31542014 DOI: 10.1063/1.5116800 |
0.391 |
|
| 2019 |
Fay TP, Lindoy LP, Manolopoulos DE, Hore PJ. How quantum is radical pair magnetoreception? Faraday Discussions. PMID 31539011 DOI: 10.1039/C9Fd00049F |
0.331 |
|
| 2019 |
Fay TP, Manolopoulos DE. Radical pair intersystem crossing: Quantum dynamics or incoherent kinetics? The Journal of Chemical Physics. 150: 151102. PMID 31005083 DOI: 10.1063/1.5095204 |
0.368 |
|
| 2019 |
Kapil V, Rossi M, Marsalek O, Petraglia R, Litman Y, Spura T, Cheng B, Cuzzocrea A, Meißner RH, Wilkins DM, Helfrecht BA, Juda P, Bienvenue SP, Fang W, Kessler J, ... ... Manolopoulos DE, et al. i-PI 2.0: A universal force engine for advanced molecular simulations Computer Physics Communications. 236: 214-223. DOI: 10.1016/J.Cpc.2018.09.020 |
0.751 |
|
| 2018 |
Fay TP, Lindoy LP, Manolopoulos DE. Spin-selective electron transfer reactions of radical pairs: Beyond the Haberkorn master equation. The Journal of Chemical Physics. 149: 064107. PMID 30111149 DOI: 10.1063/1.5041520 |
0.312 |
|
| 2018 |
Lawrence JE, Manolopoulos DE. Analytic continuation of Wolynes theory into the Marcus inverted regime. The Journal of Chemical Physics. 148: 102313. PMID 29544323 DOI: 10.1063/1.5002894 |
0.323 |
|
| 2017 |
Fay TP, Lewis AM, Manolopoulos DE. Spin-dependent charge recombination along para-phenylene molecular wires. The Journal of Chemical Physics. 147: 064107. PMID 28810799 DOI: 10.1063/1.4997482 |
0.324 |
|
| 2017 |
Wilkins DM, Manolopoulos DE, Pipolo S, Laage D, Hynes JT. Nuclear Quantum Effects in Water Reorientation and Hydrogen-Bond Dynamics. The Journal of Physical Chemistry Letters. 2602-2607. PMID 28530836 DOI: 10.1021/Acs.Jpclett.7B00979 |
0.374 |
|
| 2016 |
Lewis AM, Fay TP, Manolopoulos DE. An efficient quantum mechanical method for radical pair recombination reactions. The Journal of Chemical Physics. 145: 244101. PMID 28010067 DOI: 10.1063/1.4972277 |
0.378 |
|
| 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 |
0.674 |
|
| 2016 |
Angulo G, Astumian RD, Beniwal V, Bolhuis PG, Dellago C, Ellis J, Ensing B, Glowacki DR, Hammes-Schiffer S, Kästner J, Lelièvre T, Makri N, Manolopoulos D, Menzl G, Miller TF, et al. New methods: general discussion. Faraday Discussions. PMID 27929586 DOI: 10.1039/C6Fd90075E |
0.498 |
|
| 2016 |
Althorpe S, Angulo G, Astumian RD, Beniwal V, Bolhuis PG, Brandão J, Ellis J, Fang W, Glowacki DR, Hammes-Schiffer S, Hele TJ, Jónsson H, Lelièvre T, Makri N, Manolopoulos D, et al. Application to large systems: general discussion. Faraday Discussions. PMID 27929584 DOI: 10.1039/C6Fd90076C |
0.666 |
|
| 2016 |
Althorpe SC, Ananth N, Angulo G, Astumian RD, Beniwal V, Blumberger J, Bolhuis PG, Ensing B, Glowacki DR, Habershon S, Hammes-Schiffer S, Hele TJ, Makri N, Manolopoulos DE, McKemmish LK, et al. Non-adiabatic reactions: general discussion. Faraday Discussions. PMID 27929583 DOI: 10.1039/C6Fd90078J |
0.738 |
|
| 2016 |
Chandler D, Manolopoulos DE. Reaction rate theory: summarising remarks. Faraday Discussions. PMID 27896348 DOI: 10.1039/C6Fd00229C |
0.317 |
|
| 2016 |
Hiscock HG, Kattnig DR, Manolopoulos DE, Hore PJ. Floquet theory of radical pairs in radiofrequency magnetic fields. The Journal of Chemical Physics. 145: 124117. PMID 27782620 DOI: 10.1063/1.4963793 |
0.327 |
|
| 2016 |
Rossi M, Ceriotti M, Manolopoulos DE. Nuclear Quantum Effects in H(+) and OH(-) Diffusion along Confined Water Wires. The Journal of Physical Chemistry Letters. 3001-3007. PMID 27440483 DOI: 10.1021/Acs.Jpclett.6B01093 |
0.382 |
|
| 2016 |
Lawrence JE, Lewis AM, Manolopoulos DE, Hore PJ. Magnetoelectroluminescence in organic light-emitting diodes. The Journal of Chemical Physics. 144: 214109. PMID 27276947 DOI: 10.1063/1.4953093 |
0.325 |
|
| 2016 |
Hiscock HG, Worster S, Kattnig DR, Steers C, Jin Y, Manolopoulos DE, Mouritsen H, Hore PJ. The quantum needle of the avian magnetic compass. Proceedings of the National Academy of Sciences of the United States of America. PMID 27044102 DOI: 10.1073/Pnas.1600341113 |
0.329 |
|
| 2015 |
Kim JB, Weichman ML, Sjolander TF, Neumark DM, K?os J, Alexander MH, Manolopoulos DE. Spectroscopic observation of resonances in the F + H2 reaction. Science (New York, N.Y.). 349: 510-513. PMID 26228142 DOI: 10.1126/Science.Aac6939 |
0.518 |
|
| 2015 |
Wilkins DM, Manolopoulos DE, Dang LX. Nuclear quantum effects in water exchange around lithium and fluoride ions. The Journal of Chemical Physics. 142: 064509. PMID 25681925 DOI: 10.1063/1.4907554 |
0.362 |
|
| 2014 |
Lewis AM, Manolopoulos DE, Hore PJ. Asymmetric recombination and electron spin relaxation in the semiclassical theory of radical pair reactions. The Journal of Chemical Physics. 141: 044111. PMID 25084885 DOI: 10.1063/1.4890659 |
0.325 |
|
| 2014 |
Rossi M, Ceriotti M, Manolopoulos DE. How to remove the spurious resonances from ring polymer molecular dynamics. The Journal of Chemical Physics. 140: 234116. PMID 24952532 DOI: 10.1063/1.4883861 |
0.421 |
|
| 2014 |
Ceriotti M, More J, Manolopoulos DE. I-PI: A Python interface for ab initio path integral molecular dynamics simulations Computer Physics Communications. 185: 1019-1026. DOI: 10.1016/J.Cpc.2013.10.027 |
0.391 |
|
| 2013 |
Manolopoulos DE, Hore PJ. An improved semiclassical theory of radical pair recombination reactions. The Journal of Chemical Physics. 139: 124106. PMID 24089749 DOI: 10.1063/1.4821817 |
0.334 |
|
| 2013 |
Ceriotti M, Cuny J, Parrinello M, Manolopoulos DE. Nuclear quantum effects and hydrogen bond fluctuations in water. Proceedings of the National Academy of Sciences of the United States of America. 110: 15591-6. PMID 24014589 DOI: 10.1073/Pnas.1308560110 |
0.364 |
|
| 2013 |
Suleimanov YV, de Tudela RP, Jambrina PG, Castillo JF, Sáez-Rábanos V, Manolopoulos DE, Aoiz FJ. A ring polymer molecular dynamics study of the isotopologues of the H + H2 reaction. Physical Chemistry Chemical Physics : Pccp. 15: 3655-65. PMID 23385468 DOI: 10.1039/C2Cp44364C |
0.413 |
|
| 2013 |
Habershon S, Manolopoulos DE, Markland TE, Miller TF. Ring-polymer molecular dynamics: quantum effects in chemical dynamics from classical trajectories in an extended phase space. Annual Review of Physical Chemistry. 64: 387-413. PMID 23298242 DOI: 10.1146/Annurev-Physchem-040412-110122 |
0.786 |
|
| 2013 |
Romanelli G, Ceriotti M, Manolopoulos DE, Pantalei C, Senesi R, Andreani C. Direct measurement of competing quantum effects on the kinetic energy of heavy water upon melting Journal of Physical Chemistry Letters. 4: 3251-3256. DOI: 10.1021/Jz401538R |
0.388 |
|
| 2013 |
Liu J, Andino RS, Miller CM, Chen X, Wilkins DM, Ceriotti M, Manolopoulos DE. A surface-specific isotope effect in mixtures of light and heavy water Journal of Physical Chemistry C. 117: 2944-2951. DOI: 10.1021/Jp311986M |
0.346 |
|
| 2012 |
Pérez de Tudela R, Aoiz FJ, Suleimanov YV, Manolopoulos DE. Chemical Reaction Rates from Ring Polymer Molecular Dynamics: Zero Point Energy Conservation in Mu + H2 → MuH + H. The Journal of Physical Chemistry Letters. 3: 493-7. PMID 26286053 DOI: 10.1021/Jz201702Q |
0.43 |
|
| 2012 |
Ceriotti M, Manolopoulos DE. Efficient first-principles calculation of the quantum kinetic energy and momentum distribution of nuclei. Physical Review Letters. 109: 100604. PMID 23005275 DOI: 10.1103/Physrevlett.109.100604 |
0.401 |
|
| 2011 |
Habershon S, Manolopoulos DE. Thermodynamic integration from classical to quantum mechanics. The Journal of Chemical Physics. 135: 224111. PMID 22168684 DOI: 10.1063/1.3666011 |
0.677 |
|
| 2011 |
Habershon S, Manolopoulos DE. Free energy calculations for a flexible water model. Physical Chemistry Chemical Physics : Pccp. 13: 19714-27. PMID 21887423 DOI: 10.1039/C1Cp21520E |
0.656 |
|
| 2011 |
Ceriotti M, Manolopoulos DE, Parrinello M. Accelerating the convergence of path integral dynamics with a generalized Langevin equation. The Journal of Chemical Physics. 134: 084104. PMID 21361524 DOI: 10.1063/1.3556661 |
0.426 |
|
| 2011 |
Suleimanov YV, Collepardo-Guevara R, Manolopoulos DE. Bimolecular reaction rates from ring polymer molecular dynamics: application to H + CH4 → H2 + CH3. The Journal of Chemical Physics. 134: 044131. PMID 21280711 DOI: 10.1063/1.3533275 |
0.719 |
|
| 2010 |
Ceriotti M, Parrinello M, Markland TE, Manolopoulos DE. Efficient stochastic thermostatting of path integral molecular dynamics. The Journal of Chemical Physics. 133: 124104. PMID 20886921 DOI: 10.1063/1.3489925 |
0.651 |
|
| 2010 |
Collepardo-Guevara R, Suleimanov YV, Manolopoulos DE. Erratum: “Bimolecular reaction rates from ring polymer molecular dynamics” [J. Chem. Phys. 130, 174713 (2009)] The Journal of Chemical Physics. 133: 049902. DOI: 10.1063/1.3464477 |
0.67 |
|
| 2009 |
Habershon S, Manolopoulos DE. Zero point energy leakage in condensed phase dynamics: an assessment of quantum simulation methods for liquid water. The Journal of Chemical Physics. 131: 244518. PMID 20059090 DOI: 10.1063/1.3276109 |
0.695 |
|
| 2009 |
Fanourgakis GS, Markland TE, Manolopoulos DE. A fast path integral method for polarizable force fields. The Journal of Chemical Physics. 131: 094102. PMID 19739844 DOI: 10.1063/1.3216520 |
0.67 |
|
| 2009 |
Habershon S, Markland TE, Manolopoulos DE. Competing quantum effects in the dynamics of a flexible water model. The Journal of Chemical Physics. 131: 024501. PMID 19603998 DOI: 10.1063/1.3167790 |
0.771 |
|
| 2009 |
Collepardo-Guevara R, Suleimanov YV, Manolopoulos DE. Bimolecular reaction rates from ring polymer molecular dynamics. The Journal of Chemical Physics. 130: 174713. PMID 19425804 DOI: 10.1063/1.3127145 |
0.719 |
|
| 2009 |
Collepardo-Guevara R, Suleimanov YV, Manolopoulos DE. Publisher’s Note: “Bimolecular reaction rates from ring polymer molecular dynamics” [J. Chem. Phys. 130, 174713 (2009)] The Journal of Chemical Physics. 130: 219901. DOI: 10.1063/1.3147536 |
0.67 |
|
| 2008 |
Habershon S, Fanourgakis GS, Manolopoulos DE. Comparison of path integral molecular dynamics methods for the infrared absorption spectrum of liquid water. The Journal of Chemical Physics. 129: 074501. PMID 19044777 DOI: 10.1063/1.2968555 |
0.658 |
|
| 2008 |
Markland TE, Manolopoulos DE. An efficient ring polymer contraction scheme for imaginary time path integral simulations. The Journal of Chemical Physics. 129: 024105. PMID 18624514 DOI: 10.1063/1.2953308 |
0.677 |
|
| 2008 |
Markland TE, Habershon S, Manolopoulos DE. Quantum diffusion of hydrogen and muonium atoms in liquid water and hexagonal ice. The Journal of Chemical Physics. 128: 194506. PMID 18500879 DOI: 10.1063/1.2925792 |
0.751 |
|
| 2008 |
Collepardo-Guevara R, Craig IR, Manolopoulos DE. Proton transfer in a polar solvent from ring polymer reaction rate theory. The Journal of Chemical Physics. 128: 144502. PMID 18412454 DOI: 10.1063/1.2883593 |
0.705 |
|
| 2008 |
Alexander MH, K?os J, Manolopoulos DE. Nonadiabatic effects in the photodetachment of ClH2(-). The Journal of Chemical Physics. 128: 084312. PMID 18315051 DOI: 10.1063/1.2834690 |
0.616 |
|
| 2008 |
Garand E, Zhou J, Manolopoulos DE, Alexander MH, Neumark DM. Nonadiabatic interactions in the Cl + H2 reaction probed by ClH2- and ClD2- photoelectron imaging. Science (New York, N.Y.). 319: 72-5. PMID 18174436 DOI: 10.1126/Science.1150602 |
0.632 |
|
| 2008 |
Hone TD, Poulsen JA, Rossky PJ, Manolopoulos DE. Comparison of approximate quantum simulation methods applied to normal liquid helium at 4 K. The Journal of Physical Chemistry. B. 112: 294-300. PMID 18027920 DOI: 10.1021/Jp075022N |
0.413 |
|
| 2008 |
Markland TE, Manolopoulos DE. A refined ring polymer contraction scheme for systems with electrostatic interactions Chemical Physics Letters. 464: 256-261. DOI: 10.1016/J.Cplett.2008.09.019 |
0.666 |
|
| 2007 |
Habershon S, Braams BJ, Manolopoulos DE. Quantum mechanical correlation functions, maximum entropy analytic continuation, and ring polymer molecular dynamics. The Journal of Chemical Physics. 127: 174108. PMID 17994808 DOI: 10.1063/1.2786451 |
0.666 |
|
| 2007 |
Aoiz FJ, Sáez Rábanos V, González-Lezana T, Manolopoulos DE. A statistical quasiclassical trajectory model for atom-diatom insertion reactions. The Journal of Chemical Physics. 126: 161101. PMID 17477580 DOI: 10.1063/1.2723067 |
0.388 |
|
| 2006 |
Braams BJ, Manolopoulos DE. On the short-time limit of ring polymer molecular dynamics. The Journal of Chemical Physics. 125: 124105. PMID 17014164 DOI: 10.1063/1.2357599 |
0.361 |
|
| 2006 |
Braams BJ, Miller TF, Manolopoulos DE. Sum rule constraints on Kubo-transformed correlation functions Chemical Physics Letters. 418: 179-184. DOI: 10.1016/J.Cplett.2005.10.127 |
0.474 |
|
| 2006 |
Craig IR, Manolopoulos DE. Inelastic neutron scattering from liquid para-hydrogen by ring polymer molecular dynamics Chemical Physics. 322: 236-246. DOI: 10.1016/J.Chemphys.2005.07.012 |
0.349 |
|
| 2005 |
Miller TF, Manolopoulos DE. Quantum diffusion in liquid water from ring polymer molecular dynamics. The Journal of Chemical Physics. 123: 154504. PMID 16252959 DOI: 10.1063/1.2074967 |
0.583 |
|
| 2005 |
Craig IR, Manolopoulos DE. A refined ring polymer molecular dynamics theory of chemical reaction rates. The Journal of Chemical Physics. 123: 34102. PMID 16080725 DOI: 10.1063/1.1954769 |
0.402 |
|
| 2005 |
Miller TF, Manolopoulos DE. Quantum diffusion in liquid para-hydrogen from ring-polymer molecular dynamics. The Journal of Chemical Physics. 122: 184503. PMID 15918725 DOI: 10.1063/1.1893956 |
0.563 |
|
| 2005 |
Craig IR, Manolopoulos DE. Chemical reaction rates from ring polymer molecular dynamics. The Journal of Chemical Physics. 122: 84106. PMID 15836019 DOI: 10.1063/1.1850093 |
0.456 |
|
| 2005 |
Miller TF, Manolopoulos DE, Madden PA, Konieczny M, Oberhofer H. Comment on "A centroid molecular dynamics study of liquid para hydrogen and ortho deuterium" [J. Chem. Phys. 121, 6412 (2004)]. The Journal of Chemical Physics. 122: 57101; author reply . PMID 15740356 DOI: 10.1063/1.1839867 |
0.548 |
|
| 2004 |
Alexander MH, Rackham EJ, Manolopoulos DE. Product multiplet branching in the O(1D) + H2-->OH(2Pi) + H reaction. The Journal of Chemical Physics. 121: 5221-35. PMID 15352815 DOI: 10.1063/1.1779574 |
0.548 |
|
| 2004 |
Craig IR, Manolopoulos DE. Quantum statistics and classical mechanics: real time correlation functions from ring polymer molecular dynamics. The Journal of Chemical Physics. 121: 3368-73. PMID 15303899 DOI: 10.1063/1.1777575 |
0.406 |
|
| 2004 |
Gonzalez-Lezana T, Rackham EJ, Manolopoulos DE. Quantum reactive scattering with a transmission-free absorbing potential. The Journal of Chemical Physics. 120: 2247-54. PMID 15268364 DOI: 10.1063/1.1637584 |
0.35 |
|
| 2004 |
Manolopoulos DE, Alexander MH. A simple theoretical study of the ClH2 - photoelectron spectrum Physical Chemistry Chemical Physics. 6: 4984-4990. DOI: 10.1039/B411391H |
0.51 |
|
| 2003 |
Rackham EJ, Gonzalez-Lezana T, Manolopoulos DE. A rigorous test of the statistical model for atom-diatom insertion reactions Journal of Chemical Physics. 119: 12895-12907. DOI: 10.1063/1.1628218 |
0.321 |
|
| 2002 |
Manolopoulos DE. Reaction dynamics. Bending or breaking the rules? Science (New York, N.Y.). 296: 664. PMID 11976430 DOI: 10.1126/Science.1071814 |
0.405 |
|
| 2002 |
Manolopoulos DE. Derivation and reflection properties of a transmission-free absorbing potential Journal of Chemical Physics. 117: 9552-9559. DOI: 10.1063/1.1517042 |
0.327 |
|
| 2002 |
Xie T, Wang D, Bowman JM, Manolopoulos DE. Resonances in the O(3P) + HCl reaction due to van der waals minima Journal of Chemical Physics. 116: 7461-7467. DOI: 10.1063/1.1467328 |
0.36 |
|
| 2002 |
Liu K, Skodje RT, Manolopoulos DE. Resonances in bimolecular reactions Physchemcomm. 5: 27-33. DOI: 10.1039/B110570A |
0.345 |
|
| 2001 |
Rackham EJ, Huarte-Larranaga F, Manolopoulos DE. Coupled-channel statistical theory of the N(2D)+H2 and O(1D)+H2 insertion reactions Chemical Physics Letters. 343: 356-364. DOI: 10.1016/S0009-2614(01)00707-2 |
0.317 |
|
| 2000 |
Skodje RT, Skouteris D, Manolopoulos DE, Lee SH, Dong F, Liu K. Resonance-mediated chemical reaction: F+HD-->HF+D Physical Review Letters. 85: 1206-9. PMID 10991513 DOI: 10.1103/Physrevlett.85.1206 |
0.35 |
|
| 2000 |
Skodje RT, Skouteris D, Manolopoulos DE, Lee SH, Dong F, Liu K. Observation of a transition state resonance in the integral cross section of the F+HD reaction Journal of Chemical Physics. 112: 4536-4552. DOI: 10.1063/1.481041 |
0.323 |
|
| 2000 |
Alexander MH, Manolopoulos DE, Werner HJ. An investigation of the F+H2 reaction based on a full ab initio description of the open-shell character of the F(2P) atom Journal of Chemical Physics. 113: 11084-11100. DOI: 10.1063/1.1326850 |
0.559 |
|
| 2000 |
Skouteris D, Castillo JF, Manolopoulos DE. ABC: A quantum reactive scattering program Computer Physics Communications. 133: 128-135. DOI: 10.1016/S0010-4655(00)00167-3 |
0.356 |
|
| 1999 |
Skouteris D, Manolopoulos DE, Bian W, Werner HJ, Lai LH, Liu K. van der waals interactions in the Cl + HD reaction Science (New York, N.Y.). 286: 1713-6. PMID 10576733 DOI: 10.1126/Science.286.5445.1713 |
0.369 |
|
| 1999 |
Russell CL, Manolopoulos DE. Time-dependent wave packet study of the N++H2 reaction Journal of Chemical Physics. 110: 177-187. DOI: 10.1063/1.478093 |
0.349 |
|
| 1998 |
Alexander MH, Werner HJ, Manolopoulos DE. Spin-orbit effects in the reaction of F(2P) with H2 Journal of Chemical Physics. 109: 5710-5713. DOI: 10.1063/1.477192 |
0.513 |
|
| 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 |
0.571 |
|
| 1998 |
Castillo JF, Manolopoulos DE. Quantum mechanical angular distributions for the F + HD reaction Faraday Discussions. 110: 119-138. DOI: 10.1039/A801227J |
0.401 |
|
| 1997 |
Brewer ML, Hulme JS, Manolopoulos DE. Semiclassical dynamics in up to 15 coupled vibrational degrees of freedom Journal of Chemical Physics. 106: 4832-4839. DOI: 10.1063/1.473532 |
0.329 |
|
| 1997 |
Manolopoulos DE. The Marlow medal lecture: The dynamics of the F + H2 reaction Journal of the Chemical Society - Faraday Transactions. 93: 673-683. DOI: 10.1039/A606090K |
0.372 |
|
| 1997 |
Aoiz FJ, Bañares L, Martínez-Haya B, Castillo JF, Manolopoulos DE, Stark K, Werner HJ. Ab initio simulation of molecular beam experiments for the F + H2 → HF + H reaction Journal of Physical Chemistry A. 101: 6403-6414. DOI: 10.1021/Jp970695Z |
0.382 |
|
| 1996 |
Walton AR, Manolopoulos DE. A new semiclassical initial value method for Franck-Condon spectra Molecular Physics. 87: 961-978. DOI: 10.1080/00268979600100651 |
0.312 |
|
| 1996 |
Castillo JF, Manolopoulos DE, Stark K, Werner HJ. Quantum mechanical angular distributions for the F+H2 reaction Journal of Chemical Physics. 104: 6531-6546. DOI: 10.1063/1.471373 |
0.396 |
|
| 1996 |
Fowler PW, Heine T, Manolopoulos DE, Mitchell D, Orlandi G, Schmidt R, Seifert G, Zerbetto F. Energetics of fullerenes with four-membered rings Journal of Physical Chemistry. 100: 6984-6991. DOI: 10.1021/Jp9532226 |
0.327 |
|
| 1996 |
Russell CL, Manolopoulos DE. How to observe the elusive resonances in F + H2 reactive scattering Chemical Physics Letters. 256: 465-473. DOI: 10.1016/0009-2614(96)00445-9 |
0.332 |
|
| 1995 |
Fowler PW, Manolopoulos DE, Orlandi G, Zerbetto F. Energetics and isomerisation pathways of a lower fullerene. The Stone-Wales map for C40 Journal of the Chemical Society, Faraday Transactions. 91: 1421-1423. DOI: 10.1039/Ft9959101421 |
0.305 |
|
| 1995 |
Walton AR, Manolopoulos DE. Application of the frozen Gaussian approximation to the photodissociation of CO2 Chemical Physics Letters. 244: 448-455. DOI: 10.1016/0009-2614(95)00942-W |
0.362 |
|
| 1993 |
Manolopoulos DE, Stark K, Werner HJ, Arnold DW, Bradforth SE, Neumark DM. The transition state of the f + h2 reaction. Science (New York, N.Y.). 262: 1852-5. PMID 17829631 DOI: 10.1126/Science.262.5141.1852 |
0.344 |
|
| 1993 |
Bradforth SE, Arnold DW, Neumark DM, Manolopoulos DE. Experimental and theoretical studies of the F+H2 transition state region via photoelectron spectroscopy of FH−2 Journal of Chemical Physics. 99: 6345-6359. DOI: 10.1063/1.465873 |
0.308 |
|
| 1993 |
Manolopoulos DE, Light JC. A log derivative formulation of reaction rate theory Chemical Physics Letters. 216: 18-26. DOI: 10.1016/0009-2614(93)E1247-E |
0.303 |
|
| 1993 |
Orlandi G, Zerbetto F, Fowler PW, Manolopoulos DE. The electronic structure and vibrational frequencies of the stable C76 isomer of D2 symmetry Chemical Physics Letters. 208: 441-445. DOI: 10.1016/0009-2614(93)87170-8 |
0.322 |
|
| 1992 |
Alexander MH, Rist C, Manolopoulos DE. The study of flux redistribution during molecular photodissociation: Adiabatic and diabatic analyses and application to the dissociation of CH 3I The Journal of Chemical Physics. 97: 4836-4845. DOI: 10.1063/1.463838 |
0.515 |
|
| 1992 |
Manolopoulos DE, Alexander MH. Quantum flux redistribution during molecular photodissociation The Journal of Chemical Physics. 97: 2527-2535. DOI: 10.1063/1.463091 |
0.55 |
|
| 1991 |
D’Mello M, Manolopoulos DE, Wyatt RE. Quantum dynamics of the H+D2→D+HD reaction: Comparison with experiment Journal of Chemical Physics. 94: 5985-5993. DOI: 10.1063/1.460432 |
0.35 |
|
| 1990 |
Manolopoulos DE, D'Mello M, Wyatt RE. Translational basis set contraction in variational reactive scattering The Journal of Chemical Physics. 93: 403-411. DOI: 10.1063/1.459539 |
0.365 |
|
| 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 |
0.534 |
|
| 1990 |
Manolopoulos DE, D'Mello M, Wyatt RE, Walker RB. Converged variational quantum scattering results for the three-dimensional F+HD reaction Chemical Physics Letters. 169: 482-488. DOI: 10.1016/0009-2614(90)85635-P |
0.342 |
|
| 1989 |
Manolopoulos DE, D'Mello M, Wyatt RE. Quantum reactive scattering via the log derivative version of the Kohn variational principle: General theory for bimolecular chemical reactions The Journal of Chemical Physics. 91: 6096-6102. DOI: 10.1063/1.457428 |
0.364 |
|
| 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 |
0.495 |
|
| 1989 |
Manolopoulos DE, Wyatt RE. Calculations relating to the experimental observation of resonances in the H+H2 reaction Chemical Physics Letters. 159: 123-129. DOI: 10.1016/0009-2614(89)87394-4 |
0.339 |
|
| 1988 |
Manolopoulos DE, Wyatt RE. Quantum scattering via the log derivative version of the Kohn variational principle Chemical Physics Letters. 152: 23-32. DOI: 10.1016/0009-2614(88)87322-6 |
0.364 |
|
| 1986 |
Alexander MH, Manolopoulos DE. A stable linear reference potential algorithm for solution of the quantum close-coupled equations in molecular scattering theory The Journal of Chemical Physics. 86: 2044-2050. DOI: 10.1063/1.452154 |
0.52 |
|
| Show low-probability matches. |