Complete Publications List
- Thermal quenching of classical and semiclassical chaos
V G Sadhasivam, L Meuser, and S C Althorpe
arXiv preprint arXiv:2304.05913
DOI - Instantons and the quantum bound to chaos
V G Sadhasivam, L Meuser, D R Reichman, and S C Althorpe
arXiv preprint arXiv:2212.10202
DOI - Comparison of Matsubara dynamics with exact quantum dynamics for an oscillator coupled to a dissipative bath
A Prada, E S Pos, and S C Althorpe
J. Chem. Phys. 158, 114106 (14 pages) (2023)
DOI - Improved torque estimator for condensed-phase quasicentroid molecular dynamics
G Trenins, C Haggard, and S C Althorpe
J. Chem. Phys. 157, 174108 (6 pages) (2022)
DOI - Testing the quasicentroid molecular dynamics method on gas-phase ammonia
C Haggard, V G Sadhasivam, G Trenins, and S C Althorpe
J. Chem. Phys. 155, 174120 (6 pages) (2021)
DOI - On the “Matsubara heating” of overtone intensities and Fermi splittings
R L Benson, and S C Althorpe
J. Chem. Phys. 155, 104107 (18 pages) (2021)
DOI - Path-integral approximations to quantum dynamics
S C Althorpe
Eur. Phys. J. B. 94, 155 (2021) (17 pages)
DOI - Which quantum statistics–classical dynamics method is best for water?
R L Benson, G Trenins, and S C Althorpe
Faraday Discuss. 221, 350-366 (2020)
DOI - Tunneling Splittings in Water Clusters from Path Integral Molecular Dynamics
C L Vaillant, D J Wales, and S C Althorpe
J. Phys. Chem. Lett. 10, 7300-7304 (2019)
DOI - Path-integral dynamics of water using curvilinear centroids
G Trenins, M J Willatt, and S C Althorpe
J. Chem. Phys. 151, 054109 (14 pages) (2019)
DOI - Path Integral Energy Landscapes for Water Clusters
C L Vaillant, S C Althorpe, and D J Wales
J. Chem. Theory Comput. 15, 1, 33-42 (2019)
DOI - Mean-field Matsubara dynamics: Analysis of path-integral curvature effects in rovibrational spectra
G Trenins, S C Althorpe
J. Chem. Phys. 149, 014102 (9 pages) (2018)
DOI - Tunneling splittings from path-integral molecular dynamics using a Langevin thermostat
C L Vaillant, D J Wales, S C Althorpe
J. Chem. Phys. 148, 234102 (11 pages) (2018)
DOI - Approximating Matsubara dynamics using the planetary model: Tests on liquid water and ice.
M J Willatt, M Ceriotti, S C Althorpe
J. Chem. Phys. 148, 102336 (13 pages) (2018)
DOI - Non-equilibrium dynamics from RPMD and CMD
R Welsch, K Song, Q Shi, S C Althorpe and T F Miller III
J. Chem. Phys. 145, 204118 (11 pages) (2016)
PDF - Quantum tunneling rates of gas-phase reactions from on-the-fly instanton calculations
A N Beyer, J O Richardson, P J Knowles, J Rommel and S C Althorpe
J. Phys. Chem. Lett. 7, 4374-4379 (2016)
PDF - An alternative derivation of ring-polymer molecular dynamics transition-state theory
T J H Hele and S C Althorpe
J. Chem. Phys. 144, 174107 (4 pages) (2016)
PDF - Concerted hydrogen-bond breaking by quantum tunneling in the water
hexamer prism
J O Richardson, C Pérez, S Lobsiger, A A Reid, B Temelso, G C Shields, Z Kisiel, D J Wales, B H Pate and S C Althorpe
Science 351, 1310-1313 (2016)
PDF - Rovibrational transitions of the methane-water dimer from intermolecular quantum dynamical computations
J Sarka, A G Császár, S C Althorpe, D J Wales and E Mátyus
Phys. Chem. Chem. Phys. 18, 22816-22826 (2016)
PDF - Calculating splittings between energy levels of different symmetry using path-integral methods
E Mátyus and S C Althorpe
J. Chem. Phys. 144, 114109 (6 pages) (2016)
PDF - Quantum tunneling splittings from path-integral molecular dynamics
E Mátyus, D J Wales and S C Althorpe
J. Chem. Phys. 144, 114108 (11 pages) (2016)
PDF - Locating Instantons in Calculations of Tunneling Splittings: The Test Case of Malonaldehyde
M T Cvitas and S C Althorpe
J. Chem. Theory Comput. 12, 787-803 (2016)
PDF - Communication: Relation of centroid molecular dynamics and ring-polymer molecular dynamics to exact quantum dynamics
T J H Hele, M J Willatt, A Muolo and S C Althorpe
J. Chem. Phys. 142, 191101 (5 pages) (2015)
PDF - Differential Cross Sections for the H + D2 → HD + D Reaction above the Conical Intersection
H Gao, M Sneha, F Bouakline, S C Althorpe and R N Zare
J. Phys. Chem. A 119, 12036-12042 (2015)
PDF - Boltzmann-conserving classical dynamics in quantum time-correlation functions: "Matsubara dynamics"
T J H Hele, M J Willatt, A Muolo and S C Althorpe
J. Chem. Phys. 142, 134103 (13 pages) (2015)
PDF - Is the simplest chemical reaction really so simple?
J Jankunas, M Sneha, R N Zare, F Bouakline, S C Althorpe, D Herráez-Aguilar, and F J Aoiz
PNAS 111, 15-20 (2014)
PDF - Shallow-tunnelling correction factor for use with Wigner–Eyring transition-state theory
Y Zhang, J B Rommel, M T Cvitas and S C Althorpe
Phys. Chem. Chem. Phys. 16, 24292-24300 (2014)
PDF - Which Is Better at Predicting Quantum-Tunneling Rates: Quantum
Transition-State Theory or Free-Energy Instanton Theory?
Y Zhang, T Stecher, M T Cvitas and S C Althorpe
J. Phys. Chem. Lett. 5, 3976−3980 (2014)
PDF - On the uniqueness of t → 0+ quantum transition-state theory
T J H Hele and S C Althorpe
J. Chem. Phys. 139, 084116 (9 pages) (2013)
PDF - Derivation of a true (t → 0+) quantum transition-state theory. II. Recovery
of the exact quantum rate in the absence of recrossing
S C Althorpe and T J H Hele
J. Chem. Phys. 139, 084115 (13 pages) (2013)
PDF - Hunt for geometric phase effects in H + HD → HD(v′, j′) + H
J Jankunas, M Sneha, R N Zare, F Bouakline, and S C Althorpe
J. Chem. Phys. 139, 144316 (6 pages) (2013)
PDF - Investigation of Terahertz Vibration-Rotation Tunneling Spectra for the Water Octamer
J O Richardson, D J Wales, S C Althorpe, R P McLaughlin, M R Viant, O Shih, and R J Saykally
J. Phys. Chem. A 117, 6960-6966 (2013)
PDF - A Chebyshev method for state-to-state reactive scattering using reactant-product decoupling: OH + H2 → H2O + H
M T Cvitas and S C Althorpe
J. Chem. Phys. 139, 064307 (13 pages) (2013)
PDF - Derivation of a true (t → 0+) quantum transition-state theory. I. Uniqueness and equivalence to ring-polymer molecular dynamics transition-state theory
T J H Hele and S C Althorpe
J. Chem. Phys. 138, 084108 (13 pages) (2013)
PDF - Simultaneous measurement of reactive and inelastic scattering: Differential cross section of the H+HD→HD(v', j')+H
reaction
J Jankunas, M Sneha, R N Zare, F Bouakline, and S C Althorpe
Z. Phys. Chem. 227, 1281-1300 (2013)
PDF - Disagreement between theory and experiment grows with increasing rotational excitation of HD(v', j') product for the H + D2 reaction
J Jankunas, M Sneha, R N Zare, F Bouakline and S C Althorpe
J. Chem. Phys. 138, 094310 (10 pages) (2013)
PDF - Seemingly Anomalous Angular Distributions in H + D2
Reactive Scattering
J Jankunas, R N Zare, F Bouakline, S C Althorpe, D Herráez-Aguilar and F J Aoiz
Science 336, 1687-1690 (2012)
PDF - A state-to-state dynamical study of the Br + H2 reaction: comparison of quantum and classical trajectory results
A N Panda, D Herráez-Aguilar, P G Jambrin, J Aldegunde, S C Althorpe and F J Aoiz
Phys. Chem. Chem. Phys. 14, 13067-13075 (2012)
PDF - Improved free-energy interpolation scheme for
obtaining gas-phase reaction rates from ring-polymer
molecular dynamics
T Stecher and S C Althorpe
Mol. Phys. 110, 875-883 (2012)
PDF - Instanton calculations of tunneling splittings for water dimer and trimer
J O Richardson, S C Althorpe and D J Wales
J. Chem. Phys. 135, 124109 (12 pgs) (2011)
PDF - Symmetry analysis of geometric-phase effects in quantum dynamics
S C Althorpe
Conical Intersections: Theory, Computation and Experiment (Advanced Series in Physical Chemistry) ed. W. Domcke, D.R. Yarkony and H. Köppel (World Scientific, Singapore, 2011) - On the equivalence of two commonly used forms of semiclassical
instanton theory
S C Althorpe
J. Chem. Phys. 134, 114104 (8 pgs) (2011)
PDF - Ring-polymer instanton method for calculating tunneling splittings
J O Richardson and S C Althorpe
J. Chem. Phys. 134, 054109 (11 pgs) (2011)
PDF - State-to-state reactive scattering in 6 dimensions: OH + H2 → H2O + H (J=0)
M T Cvitas and S C Althorpe
J. Chem. Phys. 134, 024309 (21 pgs) (2011)
PDF - Differential cross sections for H + D2 → HD(v′ = 2, j′ = 0,3,6,9) + D
at center-of-mass collision energies of 1.25, 1.61, and 1.97 eV
N C-M Bartlett, J Jankunas, T Goswami, R N Zare, F Bouakline and S C Althorpe
Phys. Chem. Chem. Phys. 13, 8175-8179 (2011)
PDF - Setting the trap for reactive resonances
S C Althorpe
Science 327, 1460-1461 (2010)
PDF - Strong geometric-phase effects in the hydrogen-exchange reaction
at high collision energies: II. Quasiclassical trajectory analysis
F Bouakline, S C Althorpe, P Larregaray and L Bonnet
Mol. Phys. 108, 969-980 (2010)
PDF - Influence of the geometric phase and non-adiabatic coupling on the
dynamics of the H + H2 molecular system
F Bouakline, B Lepetit, S C Althorpe and A Kuppermann
Springer Series in Chemical Physics 97, ed. H Köppel, D R Yarkony and H Barentzen (Springer, New York, 2010) - Ring-polymer molecular dynamics rate-theory in the deep-tunneling regime:
Connection with semi-classical instanton theory
J O Richardson and S C Althorpe
J. Chem. Phys. 131, 214106 (12 pgs) (2009)
PDF - State-to-state reactive scattering using reactant-product decoupling
M T Cvitas and S C Althorpe
Phys. Scr. 80, 048115 (7 pgs) (2009)
PDF - Quantum wave packet method for state-to-state reactive scattering
calculations on AB + CD → ABC + D reactions
M T Cvitas and S C Althorpe
J. Phys. Chem. A 113, 4557-4569 (2009)
PDF - Vibrationally inelastic H + D2 collisions are forward-scattered
N T Goldberg, J Zhang, K Koszinowski, F Bouakline, S C Althorpe and R N Zare
PNAS 105, 18194-18199 (2008)
PDF - Effect of the geometric phase on nuclear dynamics at a conical intersection: Extension of a recent topological approach from one to two coupled surfaces
S C Althorpe, T Stecher and F Bouakline
J. Chem. Phys. 129, 214117 (10 pgs) (2008)
PDF - Geometric phase effects in resonance-mediated scattering:
H + H2+ on its lowest triplet electronic state
J C Juanes-Marcos, A J Varandas and S C Althorpe
J. Chem. Phys. 128, 211101 (5 pgs) (2008)
PDF - New, unexpected, and dominant mechanisms in the hydrogen exchange reaction
S J Greaves, D Murdoch, E Wrede and S C Althorpe
J. Chem. Phys. 128, 164306 (10 pgs) (2008)
PDF - The influence of the geometric phase on reaction dynamics
S C Althorpe, J C Juanes-Marcos and E Wrede
Adv. Chem. Phys. 138, 1-42 (2008) - Strong geometric-phase effects in the hydrogen-exchange reaction at high collision energies
F Bouakline, S C Althorpe and D Peláez Ruiz
J. Chem. Phys. 128, 124322 (12 pgs) (2008)
PDF - Differential cross sections for the H + D2 → HD(v=1,j=2,6,10) + D
reaction as a function of collision energy
K Koszinowski, N T Goldberg, J Zhang, R N Zare, F Bouakline and S C Althorpe
J. Chem. Phys. 127, 124315 (10 pgs) (2007)
PDF - Parallelizable split-operator propagator for treating Coriolis-coupled quantum dynamics
M T Cvitas and S C Althorpe
Comput. Phys. Comm. 177, 357-361 (2007)
PDF - Nearside-Farside and Local Angular Momentum Analyses of Time-Independent
Scattering Amplitudes for the H + D2 Reaction
P D D Monks, J N L Connor and S C Althorpe
J. Phys. Chem. A 111, 10302-10312 (2007)
PDF - Quantum wave packet study of the H + HBr → H2 + Br reaction
A N Panda and S C Althorpe
Chem. Phys. Lett. 439, 50-54 (2007)
PDF - Effect of the geometric phase on the dynamics of the hydrogen-exchange reaction
J C Juanes-Marcos, S C Althorpe and E Wrede
J. Chem. Phys. 126, 044317 (11 pgs) (2007)
PDF - General explanation of geometric phase effects in reactive systems:
unwinding the nuclear wave function using simple topology
S C Althorpe
J. Chem. Phys. 124, 084105 (13 pgs) (2006)
PDF - Combination of plane wave packet and nearside-farside methods
applied to the He + H2+ reaction
A N Panda and S C Althorpe
Chem. Phys. Lett. 419, 245-249 (2006) - Theory of time-dependent reactive scattering: Cumulative time-evolving differential cross sections
P D D Monks, J N L Connor and S C Althorpe
J. Phys. Chem. A 110, 741-748 (2006) - Theoretical study of geometric phase effects in the hydrogen-exchange reaction
J C Juanes- Marcos, S C Althorpe and E Wrede
Science 309, 1227-1230 (2005)
PDF - Geometric phase effects in the H + H2 reaction:
quantum wave packet calculations of integral and differential cross sections
J C Juanes-Marcos and S C Althorpe
J. Chem. Phys. 122, 204324 (13 pgs) (2005)
PDF - Quantum scattering studies of reactions
S C Althorpe
The Encyclopedia of Computational Chemistry, ed. P v R Schleyer (Wiley, Athens, 2005) - Collision-energy dependence of
HD (v′=1,j′) product rotational distributions for the H + D2 reaction
K Koszinowski, N T Goldberg, A E Pomerantz, R N Zare, J C Juanes-Marcos and S C Althorpe
J. Chem. Phys. 123, 054306 (11 pgs) (2005) - General time-dependent formulation of quantum scattering theory
S C Althorpe
Phys. Rev. A 69 042702 (12 pgs) (2004) - Disagreement between theory and experiment in the simplest chemical reaction:
collision energy dependent rotational distributions for H + D2 → HD(v′=3,j′) + D
A E Pomerantz, F Ausfelder, R N Zare, S C Althorpe, F J Aoiz, L Bañares and J F Castillo
J. Chem. Phys. 120, 3244-3254 (2004) - Collision energy dependence of the HD(v′=2) product rotational
distribution of the H + D2 reaction in the range 1.30-1.89 eV
F Ausfelder, A E Pomerantz, R N Zare, S C Althorpe, F J Aoiz, L Bañares and J F Castillo
J. Chem. Phys. 120, 3255-3264 (2004) - Plane wave packet formulation of atom-plus-diatom quantum reactive scattering
S C Althorpe
J. Chem. Phys. 121, 1175-1186 (2004) - Rovibrational product state distribution for inelastic H + D2 collisions
A E Pomerantz, F Ausfelder, R N Zare, J C Juanes-Marcos, S C Althorpe, V Sáez Rábanos, F J Aoiz, L Bañares and J F Castillo
J. Chem. Phys. 121, 6587-6590 (2004) - The plane wave packet approach to quantum scattering theory
S C Althorpe
Int. Rev. Phys. Chem. 23, 219-251 (2004)
PDF - Comment on geometric phase effects in the hydrogen-exchange reaction
J C Juanes-Marcos and S C Althorpe
Faraday Discuss. 127, 115-118 (2004) - Quantum dynamics at conical intersections
S.C. Althorpe and G.A. Worth (eds)
Published by CCP6, Daresbury (2004), ISBN 0-9545289-1-3 - Plane wave packet study of direct and time-delayed mechanisms in the F + HD reaction
S C Althorpe
Chem. Phys. Lett. 370, 443-450 (2003)
PDF - Quantum scattering with energy-filtered plane wave packets:
visualising the F + HD 'ridge' mechanism
S C Althorpe
J. Phys. Chem. A 107, 7152-7160 (2003)
PDF - H + H2 quantum dynamics using potential energy surfaces from density functional theory
D M Grant, P J Wilson, D J Tozer and S C Althorpe
Chem. Phys. Lett. 375, 162-166 (2003) - On the role of the conical intersection in H + H2 reactive scattering
J C Juanes-Marcos and S C Althorpe
Chem. Phys. Lett. 381, 743-750 (2003)
PDF - Quantum scattering calculations on chemical reactions
S C Althorpe and D C Clary
Annu. Rev. Phys. Chem. 54, 493-529 (2003)
PDF - Observation and interpretation of a time-delayed mechanism in the hydrogen-exchange reaction
S C Althorpe, F Fernández-Alonso, B D Bean, J D Ayers, A E Pomerantz, R N Zare and E Wrede
Nature 416, 67-70 (2002)
PDF - Time-dependent plane wave packet formulation of quantum scattering with
application to H + D2 → HD + D
S C Althorpe
J. Chem. Phys. 117, 4623-4627 (2002)
PDF - Quantum wavepacket method for state-to-state reactive cross sections
S C Althorpe
J. Chem. Phys. 114, 1601-1616 (2001)
PDF - Time-dependent quantum dynamics
S C Althorpe, P Soldan and G G Balint-Kurti (eds)
Published by CCP6, Daresbury (2001), ISBN 09522736-7-5 - Predictions of rotation-vibration effects in time-resolved photoelectron angular distributions
S C Althorpe and T Seideman
J. Chem. Phys. 113, 7901-7910 (2000) - Time-resolved angular distributions as a map of rotational motion
T Seideman and S C Althorpe
J. Elect. Spect. 108, 99-108 (2000) - Time-dependent and time-independent wavepacket approaches to reactive scattering
S C Althorpe, D J Kouri and D K Hoffman
The Physics and Chemistry of Wavepackets ed. T Uzer and J A Yeazell (Wiley, New York, 2000) - Molecular alignment from femtosecond time-resolved photoelectron angular
distributions: Nonperturbative calculations on NO
S C Althorpe and T Seideman
J. Chem. Phys. 110 147-155 (1999)
PDF - Application of the time-independent wavepacket reactant-product
decoupling method to the (J=0) Li + HF reaction
S C Althorpe, D J Kouri and D K Hoffman
J. Phys. Chem. A 102 9494-9499 (1998) - Comment on partitioning approach to reaction dynamics
S C Althorpe
Faraday Discuss. 110, 238-240 (1998) - Lagrange distributed approximating functional approach to wavepacket propagation:
application to the time-independent wavepacket reactant-product decoupling method
G W Wei, S C Althorpe, D S Zhang, D J Kouri and D K Hoffman
Phys. Rev. A 57, 3309-3316 (1998) - Wavelet-distributed approximating functional method for solving the Navier-Stokes equation
G W Wei, D S Zhang, S C Althorpe, D J Kouri and D K Hoffman
Comput. Phys. Commun. 115, 18-24 (1998) - An application of wavelets to reactive scattering
G W Wei, S C Althorpe, D J Kouri and D K Hoffman
J. Chem. Phys. 108, 7065-7069 (1998) - A time-independent wavepacket approach to the
(t,t′)-method for treating time-dependent hamiltonian systems
S C Althorpe, D J Kouri and D K Hoffman
Chem. Phys. 217, 289-296 (1997) - Reactant-product decoupling approach to state-resolved reactive scattering:
A time-independent wavepacket formulation
S C Althorpe, D J Kouri, D K Hoffman and J Z H Zhang
J. Chem. Soc., Faraday Trans. 93, 703-708 (1997) - Further partitioning of the reactant-product decoupling equations of
state-to-state reactive scattering and their solution by the time-independent wavepacket method
S C Althorpe, D J Kouri and D K Hoffman
J. Chem. Phys. 107, 7816-7824 (1997)
PDF - A Chebyshev method for calculating state-to-state reaction probabilities from
the time-independent wavepacket reactant-product decoupling equations
S C Althorpe, D J Kouri and D K Hoffman
J. Chem. Phys. 106, 7629-7636 (1997) - State-to-state reaction probabilities from the time-independent
wavepacket reactant-product decoupling equations: Application to the three-dimensional H + H2 reaction
S C Althorpe, D J Kouri and D K Hoffman
Chem. Phys. Lett. 275, 173-180 (1997) - Calculation of integral cross sections for vibrationally inelastic electron-methane scattering
S C Althorpe, F A Gianturco and N Sanna
J. Phys. B: Atom. Mol. Phys. 28, 4165-4177 (1995) - A new method for calculating the rovibrational states of polyatomics with application to water dimer
S C Althorpe and D C Clary
J. Chem. Phys. 102, 4390-4399 (1995) - Calculation of the intermolecular bound states for water dimer
S C Althorpe and D C Clary
J. Chem. Phys. 101, 3603-3609 (1994) - An ab initio calculation of the low rotation-vibration energies of the CO dimer
P R Bunker, P Jensen, S C Althorpe and D C Clary
J. Molec. Spec. 157, 208-219 (1993) - Calculation of the far-infrared spectra for (HF)2, (HCl)2 and (HBr)2
S C Althorpe, D C Clary and P R Bunker
Chem. Phys. Lett. 187, 345-353 (1991)