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

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

Liquid methane at extreme temperature and pressure: Implications for models of Uranus and Neptune

(2013) D. Richters et al.   JETP LETTERS

On the absolute thermodynamics of water from computer simulations: A comparison of first-principles molecular dynamics, reactive and empirical force fields

(2013) Tod A. Pascal et al.   JOURNAL OF CHEMICAL PHYSICS

First principles simulation of amorphous InSb

(2013) Jan H. Los et al.   PHYSICAL REVIEW B

Electronic signature of the instantaneous asymmetry in the first coordination shell of liquid water

(2013) Thomas D. Kühne et al.   Nature Communications

Absence of metallization in solid molecular hydrogen

(2012) S. Azadi et al.   JETP LETTERS

Polarization dependent resonant x-ray emission spectroscopy of D2O and H2O water: Assignment of the local molecular orbital symmetry

(2012) Lars G. M. Pettersson et al.   JOURNAL OF CHEMICAL PHYSICS

An energy decomposition analysis for intermolecular interactions from an absolutely localized molecular orbital reference at the coupled-cluster singles and doubles level

(2012) R. Julian Azar et al.   JOURNAL OF CHEMICAL PHYSICS

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

Structure and Dynamics of Liquid Water from ab Initio Molecular Dynamics—Comparison of BLYP, PBE, and revPBE Density Functionals with and without van der Waals Corrections

(2012) I-Chun Lin et al.   Journal of Chemical Theory and Computation

The phase diagram of water from quantum simulations

(2012) Carl McBride et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Examination of the hydrogen-bonding networks in small water clusters (n = 2–5, 13, 17) using absolutely localized molecular orbital energy decomposition analysis

(2012) Erika A. Cobar et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Roles of quantum nuclei and inhomogeneous screening in the x-ray absorption spectra of water and ice

(2012) Lingzhu Kong et al.   PHYSICAL REVIEW B

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

(2012) Michele Ceriotti et al.   PHYSICAL REVIEW LETTERS

Perspective on the structure of liquid water

(2011) A. Nilsson et al.   CHEMICAL PHYSICS

Reply to Comment on “Mixed Grotthuss and Vehicle Transport Mechanism in Proton Conducting Polymers from Ab initio Molecular Dynamics Simulations”

(2011) Guillermo A. Ludueña et al.   CHEMISTRY OF MATERIALS

Mixed Grotthuss and Vehicle Transport Mechanism in Proton Conducting Polymers from Ab initio Molecular Dynamics Simulations

(2011) Guillermo A. Ludueña et al.   CHEMISTRY OF MATERIALS

Charge-transfer and the hydrogen bond: Spectroscopic and structural implications from electronic structure calculations

(2011) Eloy Ramos-Cordoba et al.   FARADAY DISCUSSIONS

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

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

(2011) Michele Ceriotti et al.   JOURNAL OF CHEMICAL PHYSICS

Structural and Vibrational Properties of Liquid Water from van der Waals Density Functionals

(2011) Cui Zhang et al.   Journal of Chemical Theory and Computation

Entropy of Liquid Water from Ab Initio Molecular Dynamics

(2011) Cui Zhang et al.   JOURNAL OF PHYSICAL CHEMISTRY B

First-principles study of nitrogen doping in cubic and amorphous Ge2Sb2Te5

(2011) S Caravati et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Free energy calculations for a flexible water model

(2011) Scott Habershon et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Car-Parrinello molecular dynamics

(2011) Jürg Hutter   Wiley Interdisciplinary Reviews-Computational Molecular Science

Zero point energy leakage in condensed phase dynamics: An assessment of quantum simulation methods for liquid water

(2010) Scott Habershon et al.   JOURNAL OF CHEMICAL PHYSICS

Assessment of the performance of common density functional methods for describing the interaction energies of (H2O)6 clusters

(2010) F.-F. Wang et al.   JOURNAL OF CHEMICAL PHYSICS

Communications: On artificial frequency shifts in infrared spectra obtained from centroid molecular dynamics: Quantum liquid water

(2010) Sergei D. Ivanov 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

High resolution X-ray emission spectroscopy of water and its assignment based on two structural motifs

(2010) Takashi Tokushima et al.   JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA

Theoretical approximations to X-ray absorption spectroscopy of liquid water and ice

(2010) M. Leetmaa et al.   JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA

New Insights into the Structure of the Vapor/Water Interface from Large-Scale First-Principles Simulations

(2010) Thomas D. Kühne et al.   Journal of Physical Chemistry Letters

NMR chemical shifts as a tool to analyze first principles molecular dynamics simulations in condensed phases: the case of liquid water

(2010) Douglas R. Banyai et al.   MAGNETIC RESONANCE IN CHEMISTRY

The structure of ambient water

(2010) Gary N.I. Clark et al.   MOLECULAR PHYSICS

Thermodynamics of liquids: standard molar entropies and heat capacities of common solvents from 2PT molecular dynamics

(2010) Tod A. Pascal et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

X-Ray Absorption Signatures of the Molecular Environment in Water and Ice

(2010) Wei Chen et al.   PHYSICAL REVIEW LETTERS

Small-angle scattering and the structure of ambient liquid water

(2010) G. N. I. Clark et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Recent water myths

(2010) Alan K. Soper   PURE AND APPLIED CHEMISTRY

Vibrational Spectroscopy as a Probe of Structure and Dynamics in Liquid Water

(2009) H. J. Bakker et al.   CHEMICAL REVIEWS

Large-scale efficient Langevin dynamics, and why it works

(2009) Jiayu Dai et al.   EPL

Quantum dynamical effects in liquid water: A semiclassical study on the diffusion and the infrared absorption spectrum

(2009) Jian Liu 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

Robust Periodic Hartree−Fock Exchange for Large-Scale Simulations Using Gaussian Basis Sets

(2009) Manuel Guidon 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

On the Range of Water Structure Models Compatible with X-ray and Neutron Diffraction Data

(2009) Kjartan T. Wikfeldt 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

First-principles study of crystalline and amorphous Ge2Sb2Te5and the effects of stoichiometric defects

(2009) S Caravati et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Density functional theory study of self-trapped holes in disorderedSiO2

(2009) Matteo Farnesi Camellone et al.   PHYSICAL REVIEW B

Unravelling the Mechanism of Pressure Induced Amorphization of Phase Change Materials

(2009) S. Caravati et al.   PHYSICAL REVIEW LETTERS

Superionic Conduction in Substoichiometric LiAl Alloy: AnAb InitioStudy

(2009) Clotilde S. Cucinotta et al.   PHYSICAL REVIEW LETTERS

Nuclear Quantum Effects in Solids Using a Colored-Noise Thermostat

(2009) Michele Ceriotti et al.   PHYSICAL REVIEW LETTERS

The inhomogeneous structure of water at ambient conditions

(2009) C. Huang et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

High resolution X-ray emission spectroscopy of liquid water: The observation of two structural motifs

(2008) T. Tokushima et al.   CHEMICAL PHYSICS LETTERS

Electron Donation in the Water-Water Hydrogen Bond

(2008) Rustam Z. Khaliullin et al.   CHEMISTRY-A EUROPEAN JOURNAL

Diffraction and IR/Raman data do not prove tetrahedral water

(2008) Mikael Leetmaa et al.   JOURNAL OF CHEMICAL PHYSICS

An efficient and accurate decomposition of the Fermi operator

(2008) Michele Ceriotti et al.   JOURNAL OF CHEMICAL PHYSICS

Analysis of charge transfer effects in molecular complexes based on absolutely localized molecular orbitals

(2008) Rustam Z. Khaliullin et al.   JOURNAL OF CHEMICAL PHYSICS

X-ray absorption spectra of hexagonal ice and liquid water by all-electron Gaussian and augmented plane wave calculations

(2008) Marcella Iannuzzi   JOURNAL OF CHEMICAL PHYSICS

Ab initio molecular dynamics using hybrid density functionals

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

Development of transferable interaction potentials for water. V. Extension of the flexible, polarizable, Thole-type model potential (TTM3-F, v. 3.0) to describe the vibrational spectra of water clusters and liquid water

(2008) George S. Fanourgakis et al.   JOURNAL OF CHEMICAL PHYSICS

Estimating the entropy of liquids from atom–atom radial distribution functions: silica, beryllium fluoride and water

(2008) Ruchi Sharma et al.   MOLECULAR PHYSICS

Nuclear Quantum Effects in Water

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

Resolving the Optical Spectrum of Water: Coordination and Electrostatic Effects

(2008) A. Hermann et al.   PHYSICAL REVIEW LETTERS