| Year |
Citation |
Score |
| 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, et al. Emerging opportunities and future directions: general discussion. Faraday Discussions. PMID 31777883 DOI: 10.1039/C9Fd90077B |
0.765 |
|
| 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 |
0.691 |
|
| 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 |
0.688 |
|
| 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 |
0.669 |
|
| 2016 |
Welsch R, Song K, Shi Q, Althorpe SC, Miller TF. Non-equilibrium dynamics from RPMD and CMD. The Journal of Chemical Physics. 145: 204118. PMID 27908103 DOI: 10.1063/1.4967958 |
0.492 |
|
| 2016 |
Beyer AN, Richardson JO, Knowles PJ, Rommel J, Althorpe SC. Quantum Tunneling Rates of Gas-Phase Reactions from On-the-Fly Instanton Calculations. The Journal of Physical Chemistry Letters. 4374-4379. PMID 27775889 DOI: 10.1021/Acs.Jpclett.6B02115 |
0.619 |
|
| 2016 |
Hele TJ, Althorpe SC. An alternative derivation of ring-polymer molecular dynamics transition-state theory. The Journal of Chemical Physics. 144: 174107. PMID 27155625 DOI: 10.1063/1.4947589 |
0.768 |
|
| 2016 |
Richardson JO, Pérez C, Lobsiger S, Reid AA, Temelso B, Shields GC, Kisiel Z, Wales DJ, Pate BH, Althorpe SC. Concerted hydrogen-bond breaking by quantum tunneling in the water hexamer prism. Science (New York, N.Y.). 351: 1310-3. PMID 26989250 DOI: 10.1126/Science.Aae0012 |
0.537 |
|
| 2015 |
Hele TJ, Willatt MJ, Muolo A, Althorpe SC. Communication: Relation of centroid molecular dynamics and ring-polymer molecular dynamics to exact quantum dynamics. The Journal of Chemical Physics. 142: 191101. PMID 26001438 DOI: 10.1063/1.4921234 |
0.763 |
|
| 2015 |
Hele TJ, Willatt MJ, Muolo A, Althorpe SC. Boltzmann-conserving classical dynamics in quantum time-correlation functions: "Matsubara dynamics". The Journal of Chemical Physics. 142: 134103. PMID 25854224 DOI: 10.1063/1.4916311 |
0.768 |
|
| 2014 |
Zhang Y, Stecher T, Cvitaš MT, Althorpe SC. Which Is Better at Predicting Quantum-Tunneling Rates: Quantum Transition-State Theory or Free-Energy Instanton Theory? The Journal of Physical Chemistry Letters. 5: 3976-80. PMID 26276480 DOI: 10.1021/Jz501889V |
0.317 |
|
| 2013 |
Hele TJ, Althorpe SC. On the uniqueness of t → 0+ quantum transition-state theory. The Journal of Chemical Physics. 139: 084116. PMID 24006983 DOI: 10.1063/1.4819077 |
0.775 |
|
| 2013 |
Althorpe SC, Hele TJ. Derivation of a true (t → 0+) quantum transition-state theory. II. Recovery of the exact quantum rate in the absence of recrossing. The Journal of Chemical Physics. 139: 084115. PMID 24006982 DOI: 10.1063/1.4819076 |
0.782 |
|
| 2013 |
Hele TJ, Althorpe SC. Derivation of a true (t → 0+) quantum transition-state theory. I. Uniqueness and equivalence to ring-polymer molecular dynamics transition-state-theory. The Journal of Chemical Physics. 138: 084108. PMID 23464141 DOI: 10.1063/1.4792697 |
0.781 |
|
| 2013 |
Richardson JO, Wales DJ, Althorpe SC, McLaughlin RP, Viant MR, Shih O, Saykally RJ. Investigation of terahertz vibration-rotation tunneling spectra for the water octamer. The Journal of Physical Chemistry. A. 117: 6960-6. PMID 23286830 DOI: 10.1021/Jp311306A |
0.56 |
|
| 2012 |
Panda AN, Herráez-Aguilar D, Jambrina PG, Aldegunde J, Althorpe SC, Aoiz FJ. A state-to-state dynamical study of the Br + H2 reaction: comparison of quantum and classical trajectory results. Physical Chemistry Chemical Physics : Pccp. 14: 13067-75. PMID 22892468 DOI: 10.1039/C2Cp41825H |
0.723 |
|
| 2011 |
Richardson JO, Althorpe SC, Wales DJ. Instanton calculations of tunneling splittings for water dimer and trimer. The Journal of Chemical Physics. 135: 124109. PMID 21974514 DOI: 10.1063/1.3640429 |
0.562 |
|
| 2011 |
Richardson JO, Althorpe SC. Ring-polymer instanton method for calculating tunneling splittings. The Journal of Chemical Physics. 134: 054109. PMID 21303094 DOI: 10.1063/1.3530589 |
0.603 |
|
| 2009 |
Richardson JO, Althorpe SC. Ring-polymer molecular dynamics rate-theory in the deep-tunneling regime: Connection with semiclassical instanton theory. The Journal of Chemical Physics. 131: 214106. PMID 19968336 DOI: 10.1063/1.3267318 |
0.622 |
|
| 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 |
0.55 |
|
| 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 |
0.432 |
|
| 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 |
0.404 |
|
| 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 |
0.385 |
|
| 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 |
0.382 |
|
| Show low-probability matches. |