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

Importance of nuclear quantum effects on the hydration of chloride ion

(2021) Jianhang Xu et al.   Physical Review Materials

Enhancing the formation of ionic defects to study the ice Ih/XI transition with molecular dynamics simulations

(2021) Pablo M. Piaggi et al.   MOLECULAR PHYSICS

Data-Driven Many-Body Models for Molecular Fluids: CO2/H2O Mixtures as a Case Study

(2020) Marc Riera et al.   Journal of Chemical Theory and Computation

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

Temperature dependence of nuclear quantum effects on liquid water via artificial neural network model based on SCAN meta-GGA functional

(2020) Yi Yao et al.   JOURNAL OF CHEMICAL PHYSICS

Signatures of a liquid–liquid transition in an ab initio deep neural network model for water

(2020) Thomas E. Gartner et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Data-Driven Many-Body Models with Chemical Accuracy for CH4/H2O Mixtures

(2020) Marc Riera et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Ensemble first-principles molecular dynamics simulations of water using the SCAN meta-GGA density functional

(2019) Michael D. LaCount et al.   JOURNAL OF CHEMICAL PHYSICS

The Quest for Accurate Liquid Water Properties from First Principles

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

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

Perspective: How good is DFT for water?

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

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

SCAN-based hybrid and double-hybrid density functionals from models without fitted parameters

(2016) Kerwin Hui 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

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

Strongly Constrained and Appropriately Normed Semilocal Density Functional

(2015) Jianwei Sun et al.   PHYSICAL REVIEW LETTERS

The structure of water around the compressibility minimum

(2014) L. B. Skinner et al.   JOURNAL OF CHEMICAL PHYSICS

Dispersion corrected RPBE studies of liquid water

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

Perspective: Fifty years of density-functional theory in chemical physics

(2014) Axel D. Becke   JOURNAL OF CHEMICAL PHYSICS

Getting down to the Fundamentals of Hydrogen Bonding: Anharmonic Vibrational Frequencies of (HF)2 and (H2O)2 from Ab Initio Electronic Structure Computations

(2014) J. Coleman Howard 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

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

(2014) Yihan Shao et al.   MOLECULAR PHYSICS

Aqueous solutions: state of the art in ab initio molecular dynamics

(2014) A. A. Hassanali et al.   PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES

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

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

Interaction energies of large clusters from many-body expansion

(2011) Urszula Góra et al.   JOURNAL OF CHEMICAL PHYSICS

Permutationally invariant potential energy surfaces in high dimensionality

(2009) Bastiaan J. Braams et al.   INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY