Althorpe Group

Publications

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  • Currently displaying 21 - 40 of 115 publications
Author(s)
Publication title
Journal Name
Publication year
Tunneling splittings from path-integral molecular dynamics using a Langevin thermostat
CL Vaillant, DJ Wales, SC Althorpe
The Journal of chemical physics
(2018)
148
(doi: 10.1063/1.5029258)
Approximating Matsubara dynamics using the planetary model: Tests on liquid water and ice
MJ Willatt, M Ceriotti, SC Althorpe
The Journal of Chemical Physics
(2018)
148
(doi: 10.1063/1.5004808)
Path Integral Energy Landscapes for Water Clusters
CL Vaillant, SC Althorpe, DJ Wales
Journal of Chemical Theory and Computation
(2018)
15
(doi: 10.1021/acs.jctc.8b00675)
Application to large systems: General discussion
S Althorpe, G Angulo, RD Astumian, V Beniwal, PG Bolhuis, J Brandão, J Ellis, W Fang, DR Glowacki, S Hammes-Schiffer, TJH Hele, H Jónsson, T Lelièvre, N Makri, D Manolopoulos, AM Mebel, G Menzl, TF Miller, M Parrinello, PM Piaggi, E Pollak, P Roy Chowdhury, E Sanz, D Shalashilin, E Skúlason, R Spezia, S Taraphder
Faraday discussions
(2016)
195
(doi: 10.1039/c6fd90076c)
Non-equilibrium dynamics from RPMD and CMD.
R Welsch, K Song, Q Shi, SC Althorpe, TF Miller
The Journal of Chemical Physics
(2016)
145
(doi: 10.1063/1.4967958)
Quantum Tunneling Rates of Gas-Phase Reactions from On-the-Fly Instanton Calculations
AN Beyer, JO Richardson, PJ Knowles, J Rommel, SC Althorpe
J Phys Chem Lett
(2016)
7
(doi: 10.1021/acs.jpclett.6b02115)
An alternative derivation of ring-polymer molecular dynamics transition-state theory.
TJH Hele, SC Althorpe
The Journal of chemical physics
(2016)
144
(doi: 10.1063/1.4947589)
Calculating splittings between energy levels of different symmetry using path-integral methods.
E Mátyus, SC Althorpe
The Journal of chemical physics
(2016)
144
(doi: 10.1063/1.4943980)
Quantum tunneling splittings from path-integral molecular dynamics.
E Mátyus, DJ Wales, SC Althorpe
Journal of Chemical Physics
(2016)
144
(doi: 10.1063/1.4943867)
Concerted hydrogen-bond breaking by quantum tunneling in the water hexamer prism.
JO Richardson, C Pérez, S Lobsiger, AA Reid, B Temelso, GC Shields, Z Kisiel, DJ Wales, BH Pate, SC Althorpe
Science
(2016)
351
(doi: 10.1126/science.aae0012)
Locating Instantons in Calculations of Tunneling Splittings: The Test Case of Malonaldehyde.
MT Cvitaš, SC Althorpe
J Chem Theory Comput
(2016)
12
(doi: 10.1021/acs.jctc.5b01073)
Non-adiabatic reactions: General discussion
SC Althorpe, N Ananth, G Angulo, RD Astumian, V Beniwal, J Blumberger, PG Bolhuis, B Ensing, DR Glowacki, S Habershon, S Hammes-Schiffer, TJH Hele, N Makri, DE Manolopoulos, LK McKemmish, TF Miller, WH Miller, AJ Mulholland, T Nekipelova, E Pollak, JO Richardson, M Richter, P Roy Chowdhury, D Shalashilin, R Szabla
Faraday discussions
(2016)
195
(doi: 10.1039/c6fd90078j)
Fundamentals: general discussion
SC Althorpe, V Beniwal, PG Bolhuis, J Brandão, DC Clary, J Ellis, W Fang, DR Glowacki, TJH Hele, H Jónsson, J Kästner, N Makri, DE Manolopoulos, LK McKemmish, G Menzl, TF Miller, WH Miller, E Pollak, S Rampino, JO Richardson, M Richter, P Roy Chowdhury, D Shalashilin, J Tennyson, R Welsch
Faraday Discuss
(2016)
195
(doi: 10.1039/c6fd90077a)
Rovibrational transitions of the methane-water dimer from intermolecular quantum dynamical computations
J Sarka, AG Császár, SC Althorpe, DJ Wales, E Mátyus
Physical chemistry chemical physics : PCCP
(2016)
18
(doi: 10.1039/c6cp03062a)
Differential Cross Sections for the H + D2 → HD(v′=3, j′=4-10) + D Reaction above the Conical Intersection
H Gao, M Sneha, F Bouakline, SC Althorpe, RN Zare
J Phys Chem A
(2015)
119
(doi: 10.1021/acs.jpca.5b04573)
Communication: Relation of centroid molecular dynamics and ring-polymer molecular dynamics to exact quantum dynamics
TJH Hele, MJ Willatt, A Muolo, SC Althorpe
The Journal of chemical physics
(2015)
142
(doi: 10.1063/1.4921234)
Boltzmann-conserving classical dynamics in quantum time-correlation functions: "Matsubara dynamics"
TJH Hele, MJ Willatt, A Muolo, SC Althorpe
The Journal of chemical physics
(2015)
142
(doi: 10.1063/1.4916311)
Which is better at predicting quantum-tunneling rates: Quantum transition-state theory or free-energy instanton theory?
Y Zhang, T Stecher, MT Cvitaš, SC Althorpe
The Journal of Physical Chemistry Letters
(2014)
5
(doi: 10.1021/jz501889v)
Shallow-tunnelling correction factor for use with Wigner-Eyring transition-state theory.
Y Zhang, JB Rommel, MT Cvitaš, SC Althorpe
Phys. Chem. Chem. Phys.
(2014)
16
(doi: 10.1039/c4cp03235g)
Is the simplest chemical reaction really so simple?
J Jankunas, M Sneha, RN Zare, F Bouakline, SC Althorpe, D Herráez-Aguilar, FJ Aoiz
Proc Natl Acad Sci U S A
(2013)
111
(doi: 10.1073/pnas.1315725111)
Yusuf Hamied Department of Chemistry
Lensfield Road
Cambridge
CB2 1EW
T: +44 (0) 1223 336300
enquiries@ch.cam.ac.uk
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