Density functional theory of water with the machine-learned DM21 functional

Phase Equilibrium of Water with Hexagonal and Cubic Ice Using the SCAN Functional

(2021) Pablo M. Piaggi et al.   Journal of Chemical Theory and Computation

Toward a First-Principles Framework for Predicting Collective Properties of Electrolytes

(2021) Timothy T. Duignan et al.   ACCOUNTS OF CHEMICAL RESEARCH

Assessing the Accuracy of the SCAN Functional for Water through a Many-Body Analysis of the Adiabatic Connection Formula

(2021) Eleftherios Lambros et al.   Journal of Chemical Theory and Computation

Modeling Liquid Water by Climbing up Jacob’s Ladder in Density Functional Theory Facilitated by Using Deep Neural Network Potentials

(2021) Chunyi Zhang et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Phase Diagram of a Deep Potential Water Model

(2021) Linfeng Zhang et al.   PHYSICAL REVIEW LETTERS

Pushing the frontiers of density functionals by solving the fractional electron problem

(2021) James Kirkpatrick et al.   SCIENCE

Elevating density functional theory to chemical accuracy for water simulations through a density-corrected many-body formalism

(2021) Saswata Dasgupta et al.   Nature Communications

Self-interaction error overbinds water clusters but cancels in structural energy differences

(2020) Kamal Sharkas et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Assessing Many-Body Effects of Water Self-Ions. II: H3O+(H2O)n Clusters

(2019) Colin K. Egan et al.   Journal of Chemical Theory and Computation

Assessing Many-Body Effects of Water Self-Ions. I: OH–(H2O)n Clusters

(2018) Colin K. Egan et al.   Journal of Chemical Theory and Computation

The Quest for Accurate Liquid Water Properties from First Principles

(2018) Luis Ruiz Pestana et al.   Journal of Physical Chemistry Letters

Toward chemical accuracy in the description of ion–water interactions through many-body representations. Alkali-water dimer potential energy surfaces

(2017) Marc Riera et al.   JOURNAL OF CHEMICAL PHYSICS

Conventional and Explicitly Correlated ab Initio Benchmark Study on Water Clusters: Revision of the BEGDB and WATER27 Data Sets

(2017) Debashree Manna et al.   Journal of Chemical Theory and Computation

Ab initio theory and modeling of water

(2017) Mohan Chen et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Maxima in the thermodynamic response and correlation functions of deeply supercooled water

(2017) Kyung Hwan Kim et al.   SCIENCE

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

(2017) Luis Ruiz Pestana et al.   Chemical Science

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

(2016) Gerardo Andrés Cisneros et al.   CHEMICAL REVIEWS

On the accuracy of the MB-pol many-body potential for water: Interaction energies, vibrational frequencies, and classical thermodynamic and dynamical properties from clusters to liquid water and ice

(2016) Sandeep K. Reddy et al.   JOURNAL OF CHEMICAL PHYSICS

Strongly Constrained and Appropriately Normed Semilocal Density Functional

(2015) Jianwei Sun et al.   PHYSICAL REVIEW LETTERS

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

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

Understanding and Reducing Errors in Density Functional Calculations

(2013) Min-Cheol Kim et al.   PHYSICAL REVIEW LETTERS

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

Benchmark Structures and Binding Energies of Small Water Clusters with Anharmonicity Corrections

(2011) Berhane Temelso et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Evaluation of B3LYP, X3LYP, and M06-Class Density Functionals for Predicting the Binding Energies of Neutral, Protonated, and Deprotonated Water Clusters

(2009) Vyacheslav S. Bryantsev et al.   Journal of Chemical Theory and Computation

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

Quantum Chemical Benchmark Energy and Geometry Database for Molecular Clusters and Complex Molecular Systems (www.begdb.com): A Users Manual and Examples

(2008) Jan Řezáč et al.   COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS

Nuclear Quantum Effects in Water

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