Nuclear quantum effects of light and heavy water studied by all-electron first principles path integral simulations

Nuclear Quantum Effects in Water Reorientation and Hydrogen-Bond Dynamics

(2017) David M. Wilkins et al.   Journal of Physical Chemistry Letters

Quantum Dynamics and Spectroscopy of Ab Initio Liquid Water: The Interplay of Nuclear and Electronic Quantum Effects

(2017) Ondrej Marsalek et al.   Journal of Physical Chemistry Letters

Scalable and efficient separation of hydrogen isotopes using graphene-based electrochemical pumping

(2017) M. Lozada-Hidalgo et al.   Nature Communications

On the hierarchical parallelization of ab initio simulations

(2016) Sergi Ruiz-Barragan et al.   CHEMICAL PHYSICS LETTERS

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

(2016) Michele Ceriotti et al.   CHEMICAL REVIEWS

Perspective: How good is DFT for water?

(2016) Michael J. Gillan et al.   JOURNAL OF CHEMICAL PHYSICS

Liquid Water through Density-Functional Molecular Dynamics: Plane-Wave vs Atomic-Orbital Basis Sets

(2016) Giacomo Miceli et al.   Journal of Chemical Theory and Computation

Why Is MP2-Water “Cooler” and “Denser” than DFT-Water?

(2016) Soohaeng Yoo Willow et al.   Journal of Physical Chemistry Letters

Ab initio Electronic Structure of Liquid Water

(2016) Wei Chen et al.   PHYSICAL REVIEW LETTERS

Reproducibility in density functional theory calculations of solids

(2016) K. Lejaeghere et al.   SCIENCE

Isobaric first-principles molecular dynamics of liquid water with nonlocal van der Waals interactions

(2015) Giacomo Miceli et al.   JOURNAL OF CHEMICAL PHYSICS

Probing the structural and dynamical properties of liquid water with models including non-local electron correlation

(2015) Mauro Del Ben et al.   JOURNAL OF CHEMICAL PHYSICS

Structure and Dynamics of the Instantaneous Water/Vapor Interface Revisited by Path-Integral and Ab Initio Molecular Dynamics Simulations

(2015) Jan Kessler et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Density and Compressibility of Liquid Water and Ice from First-Principles Simulations with Hybrid Functionals

(2015) Alex P. Gaiduk et al.   Journal of Physical Chemistry Letters

Local structure analysis inab initioliquid water

(2015) Biswajit Santra et al.   MOLECULAR PHYSICS

“On-the-fly” coupled cluster path-integral molecular dynamics: impact of nuclear quantum effects on the protonated water dimer

(2015) Thomas Spura et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The accurate calculation of the band gap of liquid water by means of GW corrections applied to plane-wave density functional theory molecular dynamics simulations

(2015) Changming Fang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Sieving hydrogen isotopes through two-dimensional crystals

(2015) M. Lozada-Hidalgo et al.   SCIENCE

Ab initio molecular dynamics of liquid water using embedded-fragment second-order many-body perturbation theory towards its accurate property prediction

(2015) Soohaeng Yoo Willow et al.   Scientific Reports

The individual and collective effects of exact exchange and dispersion interactions on the ab initio structure of liquid water

(2014) Robert A. DiStasio et al.   JOURNAL OF CHEMICAL PHYSICS

Quantum fluctuations and isotope effects in ab initio descriptions of water

(2014) Lu Wang et al.   JOURNAL OF CHEMICAL PHYSICS

Dispersion corrected RPBE studies of liquid water

(2014) Katrin Forster-Tonigold et al.   JOURNAL OF CHEMICAL PHYSICS

Boundary based on exchange symmetry theory for multilevel simulations. II. Multiple time scale approach

(2013) Motoyuki Shiga et al.   JOURNAL OF CHEMICAL PHYSICS

Efficient methods and practical guidelines for simulating isotope effects

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

Bulk Liquid Water at Ambient Temperature and Pressure from MP2 Theory

(2013) Mauro Del Ben et al.   Journal of Physical Chemistry Letters

Microscopic properties of liquid water from combined ab initio molecular dynamics and energy decomposition studies

(2013) Rustam Z. Khaliullin et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Nuclear quantum effects and hydrogen bond fluctuations in water

(2013) M. Ceriotti et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Ab initio molecular dynamics study of water at constant pressure using converged basis sets and empirical dispersion corrections

(2012) Zhonghua Ma et al.   JOURNAL OF CHEMICAL PHYSICS

Nuclear Quantum Effects Affect Bond Orientation of Water at the Water-Vapor Interface

(2012) Yuki Nagata et al.   PHYSICAL REVIEW LETTERS

Ab initio path integral Monte Carlo simulations for water trimer with electron correlation effects

(2012) Takatoshi Fujita et al.   Computational and Theoretical Chemistry

Communication: The effect of dispersion corrections on the melting temperature of liquid water

(2011) Soohaeng Yoo et al.   JOURNAL OF CHEMICAL PHYSICS

Density, structure, and dynamics of water: The effect of van der Waals interactions

(2011) Jue Wang et al.   JOURNAL OF CHEMICAL PHYSICS

Auxiliary Density Matrix Methods for Hartree−Fock Exchange Calculations

(2010) Manuel Guidon et al.   Journal of Chemical Theory and Computation

On the phase diagram of water with density functional theory potentials: The melting temperature of ice Ih with the Perdew–Burke–Ernzerhof and Becke–Lee–Yang–Parr functionals

(2009) Soohaeng Yoo 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

Static and Dynamical Properties of Liquid Water from First Principles by a Novel Car−Parrinello-like Approach

(2009) Thomas D. Kühne et al.   Journal of Chemical Theory and Computation

Isobaric−Isothermal Molecular Dynamics Simulations Utilizing Density Functional Theory: An Assessment of the Structure and Density of Water at Near-Ambient Conditions

(2009) Jochen Schmidt et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Importance of van der Waals Interactions in Liquid Water

(2009) I-Chun Lin et al.   JOURNAL OF PHYSICAL CHEMISTRY B

The Properties of Water: Insights from Quantum Simulations†

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

Ab initio molecular dynamics using hybrid density functionals

(2008) Manuel Guidon et al.   JOURNAL OF CHEMICAL PHYSICS

Nuclear Quantum Effects in Water

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

Quantum Differences between Heavy and Light Water

(2008) A. K. Soper et al.   PHYSICAL REVIEW LETTERS