Ab initio molecular dynamics simulations of liquid water using high quality meta-GGA functionals

Getting the Right Answers for the Right Reasons: Toward Predictive Molecular Simulations of Water with Many-Body Potential Energy Functions

(2016) Francesco Paesani   ACCOUNTS OF CHEMICAL RESEARCH

Water—The Most Anomalous Liquid

(2016) Lars Gunnar Moody Pettersson et al.   CHEMICAL REVIEWS

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

(2016) Michele Ceriotti et al.   CHEMICAL REVIEWS

Ab initio molecular dynamics with nuclear quantum effects at classical cost: Ring polymer contraction for density functional theory

(2016) Ondrej Marsalek 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

A Stochastic, Resonance-Free Multiple Time-Step Algorithm for Polarizable Models That Permits Very Large Time Steps

(2016) Daniel T. Margul et al.   Journal of Chemical Theory and Computation

Advanced Potential Energy Surfaces for Molecular Simulation

(2016) Alex Albaugh et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Calculating binding free energies of host–guest systems using the AMOEBA polarizable force field

(2016) David R. Bell et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

How van der Waals interactions determine the unique properties of water

(2016) Tobias Morawietz et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Quantum calculations of the IR spectrum of liquid water using ab initio and model potential and dipole moment surfaces and comparison with experiment

(2015) Hanchao Liu et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

An efficient and stable hybrid extended Lagrangian/self-consistent field scheme for solving classical mutual induction

(2015) Alex Albaugh et al.   JOURNAL OF CHEMICAL PHYSICS

Assessing the accuracy of some popular DFT methods for computing harmonic vibrational frequencies of water clusters

(2015) J. Coleman Howard et al.   JOURNAL OF CHEMICAL PHYSICS

Mapping the genome of meta-generalized gradient approximation density functionals: The search for B97M-V

(2015) Narbe Mardirossian et al.   JOURNAL OF CHEMICAL PHYSICS

Infrared and Raman Spectroscopy of Liquid Water through “First-Principles” Many-Body Molecular Dynamics

(2015) Gregory R. Medders et al.   Journal of Chemical Theory and Computation

Benchmark Structures and Harmonic Vibrational Frequencies Near the CCSD(T) Complete Basis Set Limit for Small Water Clusters: (H2O)n = 2, 3, 4, 5, 6

(2015) J. Coleman Howard et al.   Journal of Chemical Theory and Computation

Revised Parameters for the AMOEBA Polarizable Atomic Multipole Water Model

(2015) Marie L. Laury et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Accounting for Electronic Polarization Effects in Aqueous Sodium Chloride via Molecular Dynamics Aided by Neutron Scattering

(2015) Miriam Kohagen et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Family of Oxygen–Oxygen Radial Distribution Functions for Water

(2015) David H. Brookes et al.   Journal of Physical Chemistry Letters

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

Electronic Properties of Molecules and Surfaces with a Self-Consistent Interatomic van der Waals Density Functional

(2015) Nicola Ferri et al.   PHYSICAL REVIEW LETTERS

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

Dispersion corrected RPBE studies of liquid water

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

An efficient algorithm for multipole energies and derivatives based on spherical harmonics and extensions to particle mesh Ewald

(2014) Andrew C. Simmonett et al.   JOURNAL OF CHEMICAL PHYSICS

Development of a “First-Principles” Water Potential with Flexible Monomers. III. Liquid Phase Properties

(2014) Gregory R. Medders et al.   Journal of Chemical Theory and Computation

New accurate benchmark energies for large water clusters: DFT is better than expected

(2014) Tony Anacker et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Structure, Dynamics, and Spectral Diffusion of Water from First-Principles Molecular Dynamics

(2014) Arindam Bankura et al.   Journal of Physical Chemistry C

Building Force Fields: An Automatic, Systematic, and Reproducible Approach

(2014) Lee-Ping Wang et al.   Journal of Physical Chemistry Letters

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

(2014) Yihan Shao et al.   MOLECULAR PHYSICS

Scaling behaviour for the water transport in nanoconfined geometries

(2014) Eliodoro Chiavazzo et al.   Nature Communications

Advanced Potential Energy Surfaces for Condensed Phase Simulation

(2013) Omar Demerdash et al.   Annual Review of Physical Chemistry

Benchmark oxygen-oxygen pair-distribution function of ambient water from x-ray diffraction measurements with a wide Q-range

(2013) Lawrie B. Skinner et al.   JOURNAL OF CHEMICAL PHYSICS

Characterizing and Understanding the Remarkably Slow Basis Set Convergence of Several Minnesota Density Functionals for Intermolecular Interaction Energies

(2013) Narbe Mardirossian et al.   Journal of Chemical Theory and Computation

Systematic Improvement of a Classical Molecular Model of Water

(2013) Lee-Ping Wang et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Nonlocal van der Waals density functional made simple and efficient

(2013) Riccardo Sabatini et al.   PHYSICAL REVIEW B

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

Libxc: A library of exchange and correlation functionals for density functional theory

(2012) Miguel A.L. Marques et al.   COMPUTER PHYSICS COMMUNICATIONS

Phase diagram of supercooled water confined to hydrophilic nanopores

(2012) David T. Limmer et al.   JOURNAL OF CHEMICAL PHYSICS

Assessing the accuracy of quantum Monte Carlo and density functional theory for energetics of small water clusters

(2012) M. J. Gillan et al.   JOURNAL OF CHEMICAL PHYSICS

Delocalization error of density-functional approximations: A distinct manifestation in hydrogen molecular chains

(2012) Xiao Zheng et al.   JOURNAL OF CHEMICAL PHYSICS

Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory

(2012) Jiří Klimeš 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

Systematic Parametrization of Polarizable Force Fields from Quantum Chemistry Data

(2012) Lee-Ping Wang et al.   Journal of Chemical Theory and Computation

Accurate and Efficient Method for Many-Body van der Waals Interactions

(2012) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

Insights in quantum dynamical effects in the infrared spectroscopy of liquid water from a semiclassical study with an ab initio-based flexible and polarizable force field

(2011) Jian Liu et al.   JOURNAL OF CHEMICAL PHYSICS

Basis set convergence of the coupled-cluster correction, δMP2CCSD(T): Best practices for benchmarking non-covalent interactions and the attendant revision of the S22, NBC10, HBC6, and HSG databases

(2011) Michael S. Marshall 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

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

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

Dispersion Interactions with Density-Functional Theory: Benchmarking Semiempirical and Interatomic Pairwise Corrected Density Functionals

(2011) Noa Marom et al.   Journal of Chemical Theory and Computation

First Principles Simulations of the Infrared Spectrum of Liquid Water Using Hybrid Density Functionals

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

The molecular structure of liquid water delivered by absorption spectroscopy in the whole IR region completed with thermodynamics data

(2011) Yves Maréchal   JOURNAL OF MOLECULAR STRUCTURE

Ab Initio van der Waals Interactions in Simulations of Water Alter Structure from Mainly Tetrahedral to High-Density-Like

(2011) Andreas Møgelhøj et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Van der Waals Interactions Between Organic Adsorbates and at Organic/Inorganic Interfaces

(2011) Alexandre Tkatchenko et al.   MRS BULLETIN

Implementation and assessment of a simple nonlocal van der Waals density functional

(2010) Oleg A. Vydrov et al.   JOURNAL OF CHEMICAL PHYSICS

Nonlocal van der Waals density functional: The simpler the better

(2010) Oleg A. Vydrov et al.   JOURNAL OF CHEMICAL PHYSICS

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Topological Hydrogen-Bond Definition to Characterize the Structure and Dynamics of Liquid Water

(2010) Richard H. Henchman et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Current Status of the AMOEBA Polarizable Force Field

(2010) Jay W. Ponder et al.   JOURNAL OF PHYSICAL CHEMISTRY B

The structure of ambient water

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

Coupled cluster benchmarks of water monomers and dimers extracted from density-functional theory liquid water: The importance of monomer deformations

(2009) Biswajit Santra et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

Effects of co-solvents on peptide hydration water structure and dynamics

(2009) Margaret E. Johnson et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Order-Nimplementation of exact exchange in extended insulating systems

(2009) Xifan Wu et al.   PHYSICAL REVIEW B

Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data

(2009) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters. II. The water hexamer and van der Waals interactions

(2008) Biswajit Santra et al.   JOURNAL OF CHEMICAL PHYSICS

Ab initio molecular dynamics using hybrid density functionals

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

Insights into Current Limitations of Density Functional Theory

(2008) A. J. Cohen et al.   SCIENCE