Quantum Tunneling Rates of Gas-Phase Reactions from On-the-Fly Instanton Calculations.
The journal of physical chemistry letters
(2016)
7
4374
(doi: 10.1021/acs.jpclett.6b02115)
An alternative derivation of ring-polymer molecular dynamics transition-state theory.
The Journal of chemical physics
(2016)
144
174107
(doi: 10.1063/1.4947589)
Concerted hydrogen-bond breaking by quantum tunneling in the water hexamer prism.
Science (New York, N.Y.)
(2016)
351
1310
(doi: 10.1126/science.aae0012)
Calculating splittings between energy levels of different symmetry using path-integral methods.
The Journal of Chemical Physics
(2016)
144
114109
(doi: 10.1063/1.4943980)
Quantum tunneling splittings from path-integral molecular dynamics.
Journal of Chemical Physics
(2016)
144
114108
(doi: 10.1063/1.4943867)
Locating Instantons in Calculations of Tunneling Splittings: The Test Case of Malonaldehyde.
Journal of chemical theory and computation
(2016)
12
787
(doi: 10.1021/acs.jctc.5b01073)
Non-adiabatic reactions: general discussion
Faraday discussions
(2016)
195
311
(doi: 10.1039/c6fd90078j)
Rovibrational transitions of the methane-water dimer from intermolecular quantum dynamical computations
Physical chemistry chemical physics : PCCP
(2016)
18
22816
(doi: 10.1039/c6cp03062a)
Differential Cross Sections for the H + D2 → HD(v′=3, j′=4-10) + D Reaction above the Conical Intersection
Journal of Physical Chemistry A
(2015)
119
12036
(doi: 10.1021/acs.jpca.5b04573)
Communication: Relation of centroid molecular dynamics and ring-polymer molecular dynamics to exact quantum dynamics
The Journal of Chemical Physics
(2015)
142
191101
(doi: 10.1063/1.4921234)
Boltzmann-conserving classical dynamics in quantum time-correlation functions: "Matsubara dynamics".
J Chem Phys
(2015)
142
134103
(doi: 10.1063/1.4916311)
Which Is Better at Predicting Quantum-Tunneling Rates: Quantum Transition-State Theory or Free-Energy Instanton Theory?
The Journal of Physical Chemistry Letters
(2014)
5
3976
(doi: 10.1021/jz501889v)
Shallow-tunnelling correction factor for use with Wigner–Eyring transition-state theory
Physical Chemistry Chemical Physics
(2014)
16
24292
(doi: 10.1039/c4cp03235g)
Is the simplest chemical reaction really so simple?
Proceedings of the National Academy of Sciences of the United States of America
(2013)
111
15
(doi: 10.1073/pnas.1315725111)
Hunt for geometric phase effects in H + HD → HD(v′, j′) + H
Journal of Chemical Physics
(2013)
139
(doi: 10.1063/1.4821601)
On the uniqueness of t → 0+ quantum transition-state theory
Journal of Chemical Physics
(2013)
139
(doi: 10.1063/1.4819077)
Derivation of a true (t → 0+) quantum transition-state theory. II. Recovery of the exact quantum rate in the absence of recrossing
Journal of Chemical Physics
(2013)
139
(doi: 10.1063/1.4819076)
A Chebyshev method for state-to-state reactive scattering using reactant-product decoupling: OH + H2 → H2O + H
Journal of Chemical Physics
(2013)
139
(doi: 10.1063/1.4817241)
Disagreement between theory and experiment grows with increasing rotational excitation of HD(v′, j′) product for the H + D2 reaction
Journal of Chemical Physics
(2013)
138
094310
(doi: 10.1063/1.4793557)
