The quantum mechanics-based polarizable force field for water simulations

Extension of the Polarizable Charge Equilibration Model to Higher Oxidation States with Applications to Ge, As, Se, Br, Sn, Sb, Te, I, Pb, Bi, Po, and At Elements

(2018) Julius J. Oppenheim et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Polarizable charge equilibration model for predicting accurate electrostatic interactions in molecules and solids

(2017) Saber Naserifar et al.   JOURNAL OF CHEMICAL PHYSICS

Note: Assessment of the SCAN+rVV10 functional for the structure of liquid water

(2017) Julia Wiktor et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

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

(2016) Michele Ceriotti 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

Modelling Water: A Lifetime Enigma

(2015) John F. Ouyang et al.   CHIMIA

CRYSTAL14: A program for theab initioinvestigation of crystalline solids

(2014) Roberto Dovesi et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

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

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

Lone Pairs: An Electrostatic Viewpoint

(2013) Anmol Kumar et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Universal Correction of Density Functional Theory to Include London Dispersion (up to Lr, Element 103)

(2012) Hyungjun Kim et al.   Journal of Physical Chemistry Letters

A flexible model for water based on TIP4P/2005

(2011) Miguel A. González et al.   JOURNAL OF CHEMICAL PHYSICS

Effect of the damping function in dispersion corrected density functional theory

(2011) Stefan Grimme et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

ReaxFF-lg: Correction of the ReaxFF Reactive Force Field for London Dispersion, with Applications to the Equations of State for Energetic Materials

(2011) Lianchi Liu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Simulating water with rigid non-polarizable models: a general perspective

(2011) Carlos Vega et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Accurate ab initio potential energy curve of O2. I. Nonrelativistic full configuration interaction valence correlation by the correlation energy extrapolation by intrinsic scaling method

(2010) Laimutis Bytautas 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

Two-Phase Thermodynamic Model for Efficient and Accurate Absolute Entropy of Water from Molecular Dynamics Simulations

(2010) Shiang-Tai Lin et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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

Quantum contributions in the ice phases: The path to a new empirical model for water—TIP4PQ/2005

(2009) Carl McBride et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate ab initio and “hybrid” potential energy surfaces, intramolecular vibrational energies, and classical ir spectrum of the water dimer

(2009) Alex Shank 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

A Universal Damping Function for Empirical Dispersion Correction on Density Functional Theory

(2009) Yi Liu et al.   MATERIALS TRANSACTIONS

Optimal construction of a fast and accurate polarisable water potential based on multipole moments trained by machine learning

(2009) Chris M. Handley et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Ice XV: A New Thermodynamically Stable Phase of Ice

(2009) Christoph G. Salzmann et al.   PHYSICAL REVIEW LETTERS

Single-Crystal Structural Characterization of the Metallic Phase of Oxygen

(2009) G. Weck et al.   PHYSICAL REVIEW LETTERS

Polarizable interaction potential for water from coupled cluster calculations. I. Analysis of dimer potential energy surface

(2008) Robert Bukowski et al.   JOURNAL OF CHEMICAL PHYSICS