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

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

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

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

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

Tunneling splittings in formic acid dimer: An adiabatic approximation to the Herring formula

(2015) Amber Jain et al.   JOURNAL OF CHEMICAL PHYSICS

Quantum free energy landscapes from ab initio path integral metadynamics: Double proton transfer in the formic acid dimer is concerted but not correlated

(2015) Sergei D. Ivanov et al.   JOURNAL OF CHEMICAL PHYSICS

High resolution jet-cooled infrared absorption spectra of the formic acid dimer: A reinvestigation of the C–O stretch region

(2014) Kusse G. Goroya 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

Instanton calculations of tunneling splittings for water dimer and trimer

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

Ring-polymer instanton method for calculating tunneling splittings

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

Hydrogen exchange in formic acid dimer: tunnelling above the barrier

(2010) David Luckhaus   PHYSICAL CHEMISTRY 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

A Computational Study of Electronic and Spectroscopic Properties of Formic Acid Dimer Isotopologues

(2009) M. Mališ et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Reduced-Dimensional Quantum Approach to Tunneling Splittings Using Saddle-Point Normal Coordinates

(2009) Eugene Kamarchik et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

High-Resolution Infrared Spectroscopy of the Formic Acid Dimer

(2008) Özgür Birer et al.   Annual Review of Physical Chemistry

The effects of asymmetric motions on the tunneling splittings in formic acid dimer

(2008) George L. Barnes et al.   JOURNAL OF CHEMICAL PHYSICS

Generalized approximation to the reaction path: The formic acid dimer case

(2008) Ivana Matanović et al.   JOURNAL OF CHEMICAL PHYSICS

High resolution IR spectroscopy of the carbonyl stretch of (DCOOD)2

(2007) A. Gutberlet et al.   CHEMICAL PHYSICS