Complete Publications List

- 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 + D
_{2}→ 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 + H
_{2}→ H_{2}O + 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 + D
_{2}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 + D
_{2}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 + H
_{2}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 + H
_{2}→ H_{2}O + H (J=0)

M T Cvitas and S C Althorpe

*J. Chem. Phys. 134,*024309 (21 pgs) (2011)

PDF - Differential cross sections for H + D
_{2}→ 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 + H
_{2}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 + D
_{2}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 + H
_{2}^{+}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 + D
_{2}→ 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 + D
_{2}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 → H
_{2}+ 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 + H
_{2}^{+}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 + H
_{2}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 + D
_{2}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 + D
_{2}→ 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 + D
_{2}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 + D
_{2}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 + H
_{2}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 + H
_{2}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 + D
_{2}→ 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 + H
_{2}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)