Perspective: Ring-polymer instanton theory

Effects of tunnelling and asymmetry for system-bath models of electron transfer

(2018) Johann Mattiat et al.   JOURNAL OF CHEMICAL PHYSICS

Efficient evaluation of atom tunneling combined with electronic structure calculations

(2018) Vilhjálmur Ásgeirsson et al.   JOURNAL OF CHEMICAL PHYSICS

Decisive role of nuclear quantum effects on surface mediated water dissociation at finite temperature

(2018) Yair Litman et al.   JOURNAL OF CHEMICAL PHYSICS

Potential energy surface interpolation with neural networks for instanton rate calculations

(2018) April M. Cooper et al.   JOURNAL OF CHEMICAL PHYSICS

Quadratic String Method for Locating Instantons in Tunneling Splitting Calculations

(2018) Marko T. Cvitaš   Journal of Chemical Theory and Computation

Nuclear quantum effects enter the mainstream

(2018) Thomas E. Markland et al.   Nature Reviews Chemistry

Rate constants from instanton theory via a microcanonical approach

(2017) Sean R. McConnell et al.   JOURNAL OF CHEMICAL PHYSICS

Nudged elastic band calculations accelerated with Gaussian process regression

(2017) Olli-Pekka Koistinen et al.   JOURNAL OF CHEMICAL PHYSICS

Full- and reduced-dimensionality instanton calculations of the tunnelling splitting in the formic acid dimer

(2017) Jeremy O. Richardson   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Simultaneous Deep Tunneling and Classical Hopping for Hydrogen Diffusion on Metals

(2017) Wei Fang et al.   PHYSICAL REVIEW LETTERS

Kinetic isotope effects and how to describe them

(2017) Konstantin Karandashev et al.   Structural Dynamics

Nuclear Quantum Effects in Water and Aqueous Systems: Experiment, Theory, and Current Challenges

(2016) Michele Ceriotti et al.   CHEMICAL REVIEWS

Atom tunnelling in the reaction NH3+ + H2 → NH4+ + H and its astrochemical relevance

(2016) Sonia Álvarez-Barcia et al.   FARADAY DISCUSSIONS

Microcanonical and thermal instanton rate theory for chemical reactions at all temperatures

(2016) Jeremy O. Richardson   FARADAY DISCUSSIONS

High order path integrals made easy

(2016) Venkat Kapil et al.   JOURNAL OF CHEMICAL PHYSICS

Calculating splittings between energy levels of different symmetry using path-integral methods

(2016) Edit Mátyus et al.   JOURNAL OF CHEMICAL PHYSICS

Quantum tunneling splittings from path-integral molecular dynamics

(2016) Edit Mátyus et al.   JOURNAL OF CHEMICAL PHYSICS

Derivation of instanton rate theory from first principles

(2016) Jeremy O. Richardson   JOURNAL OF CHEMICAL PHYSICS

Deep tunneling in the unimolecular decay of CH3CHOO Criegee intermediates to OH radical products

(2016) Yi Fang et al.   JOURNAL OF CHEMICAL PHYSICS

Locating Instantons in Calculations of Tunneling Splittings: The Test Case of Malonaldehyde

(2016) Marko T. Cvitaš et al.   Journal of Chemical Theory and Computation

Quantum Tunneling Rates of Gas-Phase Reactions from On-the-Fly Instanton Calculations

(2016) Adrian N. Beyer et al.   Journal of Physical Chemistry Letters

An ab initio potential energy surface for the formic acid dimer: zero-point energy, selected anharmonic fundamental energies, and ground-state tunneling splitting calculated in relaxed 1–4-mode subspaces

(2016) Chen Qu et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Quantum dynamics in the smallest water droplet

(2016) D. C. Clary   SCIENCE

Concerted hydrogen-bond breaking by quantum tunneling in the water hexamer prism

(2016) J. O. Richardson et al.   SCIENCE

Atom tunnelling in the reaction NH3+ + H2 → NH4+ + H and its astrochemical relevance

(2016) Sonia Álvarez-Barcia et al.   FARADAY DISCUSSIONS

Microcanonical and thermal instanton rate theory for chemical reactions at all temperatures

(2016) Jeremy O. Richardson   FARADAY DISCUSSIONS

Ring-polymer instanton theory of electron transfer in the nonadiabatic limit

(2015) Jeremy O. Richardson   JOURNAL OF CHEMICAL PHYSICS

Semiclassical Green’s functions and an instanton formulation of electron-transfer rates in the nonadiabatic limit

(2015) Jeremy O. Richardson et al.   JOURNAL OF CHEMICAL PHYSICS

Direct visualization of concerted proton tunnelling in a water nanocluster

(2015) Xiangzhi Meng et al.   Nature Physics

Protons in concert

(2015) Christof Drechsel-Grau et al.   Nature Physics

Kinetically constrained ring-polymer molecular dynamics for non-adiabatic chemical reactions

(2014) Artur R. Menzeleev et al.   JOURNAL OF CHEMICAL PHYSICS

Shallow-tunnelling correction factor for use with Wigner–Eyring transition-state theory

(2014) Yanchuan Zhang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Ring-Polymer Molecular Dynamics: Quantum Effects in Chemical Dynamics from Classical Trajectories in an Extended Phase Space

(2013) Scott Habershon et al.   Annual Review of Physical Chemistry

Path Length Determines the Tunneling Decay of Substituted Carbenes

(2013) Johannes Kästner   CHEMISTRY-A EUROPEAN JOURNAL

On the connection of semiclassical instanton theory with Marcus theory for electron transfer in solution

(2013) Philip Shushkov   JOURNAL OF CHEMICAL PHYSICS

On the derivation of semiclassical expressions for quantum reaction rate constants in multidimensional systems

(2013) Maksym Kryvohuz   JOURNAL OF CHEMICAL PHYSICS

Accelerated direct semiclassical molecular dynamics using a compact finite difference Hessian scheme

(2013) Michele Ceotto et al.   JOURNAL OF CHEMICAL PHYSICS

Derivation of a true (t → 0+) quantum transition-state theory. I. Uniqueness and equivalence to ring-polymer molecular dynamics transition-state-theory

(2013) Timothy J. H. Hele et al.   JOURNAL OF CHEMICAL PHYSICS

Investigation of Terahertz Vibration–Rotation Tunneling Spectra for the Water Octamer

(2013) Jeremy O. Richardson et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Accelerated chemistry in the reaction between the hydroxyl radical and methanol at interstellar temperatures facilitated by tunnelling

(2013) Robin J. Shannon et al.   Nature Chemistry

The rainbow instanton method: A new approach to tunneling splitting in polyatomics

(2012) Zorka Smedarchina et al.   JOURNAL OF CHEMICAL PHYSICS

Calculation of chemical reaction rate constants using on-the-fly high level electronic structure computations with account of multidimensional tunneling

(2012) Maksym Kryvohuz   JOURNAL OF CHEMICAL PHYSICS

Role of Tunneling in the Enzyme Glutamate Mutase

(2012) Judith B. Rommel et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Vibration-assisted tunneling: a semiclassical instanton approach

(2012) Michele Ceotto   MOLECULAR PHYSICS

Tunnelling control of chemical reactions – the organic chemist's perspective

(2012) David Ley et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

Structures of Cage, Prism, and Book Isomers of Water Hexamer from Broadband Rotational Spectroscopy

(2012) C. Perez et al.   SCIENCE

Instanton calculations of tunneling splittings for water dimer and trimer

(2011) Jeremy O. Richardson et al.   JOURNAL OF CHEMICAL PHYSICS

Direct simulation of electron transfer using ring polymer molecular dynamics: Comparison with semiclassical instanton theory and exact quantum methods

(2011) Artur R. Menzeleev et al.   JOURNAL OF CHEMICAL PHYSICS

On the equivalence of two commonly used forms of semiclassical instanton theory

(2011) Stuart C. Althorpe   JOURNAL OF CHEMICAL PHYSICS

Adaptive integration grids in instanton theory improve the numerical accuracy at low temperature

(2011) Judith B. Rommel et al.   JOURNAL OF CHEMICAL PHYSICS

Ring-polymer instanton method for calculating tunneling splittings

(2011) Jeremy O. Richardson et al.   JOURNAL OF CHEMICAL PHYSICS

Locating Instantons in Many Degrees of Freedom

(2011) Judith B. Rommel et al.   Journal of Chemical Theory and Computation

Kinetic isotope effects calculated with the instanton method

(2011) Jan Meisner et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Deuterium Enrichment of Interstellar Methanol Explained by Atom Tunneling

(2011) T. P. M. Goumans et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Simulation of surface processes

(2011) H. Jonsson   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Methylhydroxycarbene: Tunneling Control of a Chemical Reaction

(2011) P. R. Schreiner et al.   SCIENCE

Taking the High Road and Getting There Before You

(2011) B. K. Carpenter   SCIENCE

Classical monte carlo dynamics: A simulated annealing approach to the construction of double-ended classical trajectories

(2010) J. D. Doll et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Full-Dimensional Quantum Reaction Rate Calculations for H + CH4→ H2+ CH3on a Recent Potential Energy Surface†

(2010) Gerd Schiffel et al.   JOURNAL OF PHYSICAL CHEMISTRY A

An analysis of all the relevant facts and arguments indicates that enzyme catalysis does not involve large contributions from nuclear tunneling

(2010) Shina C. L. Kamerlin et al.   JOURNAL OF PHYSICAL ORGANIC CHEMISTRY

The hydrogen abstraction reaction H+CH[sub 4]. I. New analytical potential energy surface based on fitting to ab initio calculations

(2009) Jose C. Corchado et al.   JOURNAL OF CHEMICAL PHYSICS

Ring-polymer molecular dynamics rate-theory in the deep-tunneling regime: Connection with semiclassical instanton theory

(2009) Jeremy O. Richardson et al.   JOURNAL OF CHEMICAL PHYSICS

Comparison of Quantum Dynamics and Quantum Transition State Theory Estimates of the H + CH4Reaction Rate†

(2009) Stefan Andersson et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A refined ring polymer contraction scheme for systems with electrostatic interactions

(2008) Thomas E. Markland et al.   CHEMICAL PHYSICS LETTERS

Full-dimensional quantum calculations of ground-state tunneling splitting of malonaldehyde using an accurate ab initio potential energy surface

(2008) Yimin Wang et al.   JOURNAL OF CHEMICAL PHYSICS

An efficient ring polymer contraction scheme for imaginary time path integral simulations

(2008) Thomas E. Markland et al.   JOURNAL OF CHEMICAL PHYSICS