Structure and dynamics of aqueous solutions from PBE-based first-principles molecular dynamics simulations

Modeling Molecular Interactions in Water: From Pairwise to Many-Body Potential Energy Functions

(2016) Gerardo Andrés Cisneros et al.   CHEMICAL REVIEWS

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

(2016) Michele Ceriotti et al.   CHEMICAL REVIEWS

Water at Interfaces

(2016) Olle Björneholm et al.   CHEMICAL REVIEWS

Perspective: How good is DFT for water?

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

Salt Solutions in Carbon Nanotubes: The Role of Cation−π Interactions

(2016) Tuan Anh Pham et al.   Journal of Physical Chemistry C

Photoelectron Spectra of Aqueous Solutions from First Principles

(2016) Alex P. Gaiduk et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Optimization algorithm for the generation of ONCV pseudopotentials

(2015) Martin Schlipf et al.   COMPUTER PHYSICS COMMUNICATIONS

Methods of photoelectrode characterization with high spatial and temporal resolution

(2015) Daniel V. Esposito et al.   Energy & Environmental 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

Communication: Modeling of concentration dependent water diffusivity in ionic solutions: Role of intermolecular charge transfer

(2015) Yi Yao et al.   JOURNAL OF CHEMICAL PHYSICS

Role of van der Waals corrections in first principles simulations of alkali metal ions in aqueous solutions

(2015) Takashi Ikeda et al.   JOURNAL OF CHEMICAL PHYSICS

Estimating Error in Diffusion Coefficients Derived from Molecular Dynamics Simulations

(2015) Gaurav Pranami et al.   Journal of Chemical Theory and Computation

Large Scale GW Calculations

(2015) Marco Govoni et al.   Journal of Chemical Theory and Computation

Electronic Energy Levels and Band Alignment for Aqueous Phenol and Phenolate from First Principles

(2015) Daniel Opalka et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Structural and electronic properties of aqueous NaCl solutions from ab initio molecular dynamics simulations with hybrid density functionals

(2014) Alex P. Gaiduk et al.   CHEMICAL PHYSICS 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

The ionization potential of aqueous hydroxide computed using many-body perturbation theory

(2014) Daniel Opalka et al.   JOURNAL OF CHEMICAL PHYSICS

Dispersion corrected RPBE studies of liquid water

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

Nuclear Quantum Effects in Water: A Multiscale Study

(2014) Sebastian Fritsch et al.   Journal of Chemical Theory and Computation

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

Development of a “First Principles” Water Potential with Flexible Monomers. II: Trimer Potential Energy Surface, Third Virial Coefficient, and Small Clusters

(2014) Volodymyr Babin et al.   Journal of Chemical Theory and Computation

Alumina(0001)/Water Interface: Structural Properties and Infrared Spectra from First-Principles Molecular Dynamics Simulations

(2014) Patrick Huang et al.   Journal of Physical Chemistry C

Electronic Structure of Aqueous Sulfuric Acid from First-Principles Simulations with Hybrid Functionals

(2014) Quan Wan et al.   Journal of Physical Chemistry Letters

Role of Charge Transfer in Water Diffusivity in Aqueous Ionic Solutions

(2014) Yi Yao et al.   Journal of Physical Chemistry Letters

Interfacial Effects on the Band Edges of Functionalized Si Surfaces in Liquid Water

(2014) Tuan Anh Pham et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Probing the electronic structure of liquid water with many-body perturbation theory

(2014) T. Anh Pham et al.   PHYSICAL REVIEW B

Self-consistent hybrid functional for condensed systems

(2014) Jonathan H. Skone et al.   PHYSICAL REVIEW B

Room temperature compressibility and diffusivity of liquid water from first principles

(2013) Fabiano Corsetti et al.   JOURNAL OF CHEMICAL PHYSICS

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

Communication: Electronic structure of the solvated chloride anion from first principles molecular dynamics

(2013) Cui Zhang et al.   JOURNAL OF CHEMICAL PHYSICS

Development of a “First Principles” Water Potential with Flexible Monomers: Dimer Potential Energy Surface, VRT Spectrum, and Second Virial Coefficient

(2013) Volodymyr Babin et al.   Journal of Chemical Theory and Computation

Influence of Ions on Water Diffusion—A Neutron Scattering Study

(2013) Paul Ben Ishai et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Surface Chemistry of GaP(001) and InP(001) in Contact with Water

(2013) Brandon C. Wood et al.   Journal of Physical Chemistry C

Hydrogen-Bond Dynamics of Water at the Interface with InP/GaP(001) and the Implications for Photoelectrochemistry

(2013) Brandon C. Wood et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

GWcalculations using the spectral decomposition of the dielectric matrix: Verification, validation, and comparison of methods

(2013) T. Anh Pham 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

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

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

First-Principles Study of the Infrared Spectra of the Ice Ih (0001) Surface

(2012) T. Anh Pham et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Self-Diffusion and Viscosity in Electrolyte Solutions

(2012) Jun Soo Kim et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Improving accuracy and efficiency of calculations of photoemission spectra within the many-body perturbation theory

(2012) Huy-Viet Nguyen et al.   PHYSICAL REVIEW B

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

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

Reversible redox reaction and water configuration on a positively charged platinum surface: first principles molecular dynamics simulation

(2011) Tamio Ikeshoji et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Van der Waals density functionals applied to solids

(2011) Jiří Klimeš 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

Density functional theory with London dispersion corrections

(2011) Stefan Grimme   Wiley Interdisciplinary Reviews-Computational Molecular Science

Local Effects in the X-ray Absorption Spectrum of Salt Water

(2010) Heather J. Kulik et al.   JOURNAL OF PHYSICAL CHEMISTRY B

First-Principle Analysis of the IR Stretching Band of Liquid Water

(2010) Cui Zhang et al.   Journal of Physical Chemistry Letters

Higher-accuracy van der Waals density functional

(2010) Kyuho Lee et al.   PHYSICAL REVIEW B

Aligning electronic energy levels at theTiO2/H2Ointerface

(2010) Jun Cheng et al.   PHYSICAL REVIEW B

Effect of Ions on the Structure of Water: Structure Making and Breaking

(2009) Yizhak Marcus   CHEMICAL REVIEWS

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

Ab initio molecular dynamics calculations of ion hydration free energies

(2009) Kevin Leung 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

CHARMM: The biomolecular simulation program

(2009) B. R. Brooks et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

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

Chemical accuracy for the van der Waals density functional

(2009) Jiří Klimeš et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

The structure of aqueous sodium hydroxide solutions: A combined solution x-ray diffraction and simulation study

(2008) Tünde Megyes et al.   JOURNAL OF CHEMICAL PHYSICS

Determination of Alkali and Halide Monovalent Ion Parameters for Use in Explicitly Solvated Biomolecular Simulations

(2008) In Suk Joung et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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

Insights into Current Limitations of Density Functional Theory

(2008) A. J. Cohen et al.   SCIENCE