Accelerating equilibrium isotope effect calculations. I. Stochastic thermodynamic integration with respect to mass

Isotopic fractionation in proteins as a measure of hydrogen bond length

(2015) Ross H. McKenzie et al.   JOURNAL OF CHEMICAL PHYSICS

Accelerating quantum instanton calculations of the kinetic isotope effects

(2015) Konstantin Karandashev et al.   JOURNAL OF CHEMICAL PHYSICS

Direct path integral estimators for isotope fractionation ratios

(2014) Bingqing Cheng et al.   JOURNAL OF CHEMICAL PHYSICS

Efficient Calculation of Free Energy Differences Associated with Isotopic Substitution Using Path-Integral Molecular Dynamics

(2014) Ondrej Marsalek et al.   Journal of Chemical Theory and Computation

The Adaptive Biasing Force Method: Everything You Always Wanted To Know but Were Afraid To Ask

(2014) Jeffrey Comer et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Monte Carlo evaluation of the equilibrium isotope effects using the Takahashi–Imada factorization of the Feynman path integral

(2013) Marcin Buchowiecki et al.   CHEMICAL PHYSICS LETTERS

Efficient methods and practical guidelines for simulating isotope effects

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

Position-Specific and Clumped Stable Isotope Studies: Comparison of the Urey and Path-Integral Approaches for Carbon Dioxide, Nitrous Oxide, Methane, and Propane

(2013) Michael A. Webb et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Umbrella integration with higher-order correction terms

(2012) Johannes Kästner   JOURNAL OF CHEMICAL PHYSICS

Improving the convergence of closed and open path integral molecular dynamics via higher order Trotter factorization schemes

(2011) Alejandro Pérez et al.   JOURNAL OF CHEMICAL PHYSICS

Path Integral Computation of Quantum Free Energy Differences Due to Alchemical Transformations Involving Mass and Potential

(2011) Alejandro Pérez et al.   Journal of Chemical Theory and Computation

λ-Metadynamics Approach To Compute Absolute Solvation Free Energy

(2011) Pan Wu et al.   Journal of Physical Chemistry Letters

On the proper use of the Bigeleisen–Mayer equation and corrections to it in the calculation of isotopic fractionation equilibrium constants

(2010) Qi Liu et al.   GEOCHIMICA ET COSMOCHIMICA ACTA

Hydrogen–deuterium exchange of methane on nickel and potassium promoted nickel prepared by the reduction of nickel oxide

(2010) Tsutomu Osawa et al.   JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL

Three applications of path integrals: equilibrium and kinetic isotope effects, and the temperature dependence of the rate constant of the [1,5] sigmatropic hydrogen shift in (Z)-1,3-pentadiene

(2010) Tomáš Zimmermann et al.   JOURNAL OF MOLECULAR MODELING

Path integral evaluation of equilibrium isotope effects

(2009) Tomáš Zimmermann et al.   JOURNAL OF CHEMICAL PHYSICS

Umbrella integration in two or more reaction coordinates

(2009) Johannes Kästner   JOURNAL OF CHEMICAL PHYSICS

Adaptive biasing force method for scalar and vector free energy calculations

(2008) Eric Darve et al.   JOURNAL OF CHEMICAL PHYSICS