Efficient methods and practical guidelines for simulating isotope effects

Simultaneous measurement of lithium and fluorine momentum in7LiF

(2012) A G Seel et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Zinc isotopic evidence for the origin of the Moon

(2012) Randal C. Paniello et al.   NATURE

Efficient First-Principles Calculation of the Quantum Kinetic Energy and Momentum Distribution of Nuclei

(2012) Michele Ceriotti et al.   PHYSICAL REVIEW LETTERS

Unraveling quantum mechanical effects in water using isotopic fractionation

(2012) T. E. Markland et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Accelerating the convergence of path integral dynamics with a generalized Langevin equation

(2011) Michele Ceriotti 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

Momentum distribution, vibrational dynamics, and the potential of mean force in ice

(2011) Lin Lin et al.   PHYSICAL REVIEW B

Ab initionuclear momentum distributions in lithium hydride: Assessing nonadiabatic effects

(2011) Maciej Krzystyniak et al.   PHYSICAL REVIEW B

Quantum nature of the hydrogen bond

(2011) X.-Z. Li et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

The inefficiency of re-weighted sampling and the curse of system size in high-order path integration

(2011) M. Ceriotti et al.   PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES

Efficient stochastic thermostatting of path integral molecular dynamics

(2010) Michele Ceriotti et al.   JOURNAL OF CHEMICAL PHYSICS

Nuclear quantum effects inab initiodynamics: Theory and experiments for lithium imide

(2010) Michele Ceriotti et al.   PHYSICAL REVIEW B

A fast path integral method for polarizable force fields

(2009) George S. Fanourgakis et al.   JOURNAL OF CHEMICAL PHYSICS

Liquid-vapor equilibrium isotopic fractionation of water: How well can classical water models predict it?

(2009) Ariel A. Chialvo et al.   JOURNAL OF CHEMICAL PHYSICS

Competing quantum effects in the dynamics of a flexible water model

(2009) Scott Habershon et al.   JOURNAL OF CHEMICAL PHYSICS

The Properties of Water: Insights from Quantum Simulations†

(2009) Francesco Paesani et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Ab initioPath Integral Molecular Dynamics Based on Fragment Molecular Orbital Method

(2009) Takatoshi Fujita et al.   JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN

Nuclear Quantum Effects in Solids Using a Colored-Noise Thermostat

(2009) Michele Ceriotti et al.   PHYSICAL REVIEW LETTERS

A refined ring polymer contraction scheme for systems with electrostatic interactions

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

Graphical Processing Units for Quantum Chemistry

(2008) Ivan S. Ufimtsev et al.   COMPUTING IN SCIENCE & ENGINEERING

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

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

Nuclear Quantum Effects in Water

(2008) Joseph A. Morrone et al.   PHYSICAL REVIEW LETTERS