Althorpe Group

Publications

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  • Currently displaying 21 - 40 of 114 publications
Author(s)
Publication title
Journal Name
Publication year
Path Integral Energy Landscapes for Water Dimer
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
The Journal of Physical Chemistry Letters
(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
J Chem Phys
(2016)
144
(doi: 10.1063/1.4943980)
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 (New York, N.Y.)
(2016)
351
(doi: 10.1126/science.aae0012)
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)
Locating Instantons in Calculations of Tunneling Splittings: The Test Case of Malonaldehyde
MT Cvitaš, SC Althorpe
Journal of Chemical Theory and Computation
(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 Discuss
(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
(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
The journal of physical chemistry. 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
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)
Hunt for geometric phase effects in H + HD → HD(v′, j′) + H
J Jankunas, M Sneha, RN Zare, F Bouakline, SC Althorpe
Journal of Chemical Physics
(2013)
139
(doi: 10.1063/1.4821601)
On the uniqueness of t → 0+ quantum transition-state theory
TJH Hele, SC Althorpe
Journal of Chemical Physics
(2013)
139
(doi: 10.1063/1.4819077)
Yusuf Hamied Department of Chemistry
Lensfield Road
Cambridge
CB2 1EW
T: +44 (0) 1223 336300
enquiries@ch.cam.ac.uk
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