A diabatic parameterization of the twofold ground state potential energy surface of the H2O-OH molecular complex
eric giglio
The Journal of Chemical Physics, 2013
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Ab initio molecular dynamics simulation of the OH radical in liquid water
Evert Baerends
Chemical Physics Letters, 2004
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Classical molecular-dynamics simulation of the hydroxyl radical in water
J.Raul Grigera
The Journal of chemical physics, 2005
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Potential energy functions for atomic-level simulations of water and organic and biomolecular systems
Julian Tirado-rives
Proceedings of the National Academy of Sciences of the United States of America, 2005
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Potential energy surface for the hydroperoxy and water (HO2·H2O) radical complex
Sabre Kais
Molecular Physics, 2002
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Potential energy surface for the hydroperoxy and water (HO 2 ·H 2 O) radical complex
Sabre Kais
Molecular Physics, 2002
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Dissociative electron attachment to the H_{2}O molecule I. Complex-valued potential-energy surfaces for the ^{2}B_{1} , ^{2}A_{1} , and ^{2}B_{2} metastable states of the water anion
Thomas Rescigno
Physical Review A, 2007
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Communication: Prediction of the rate constant of bimolecular hydrogen exchange in the water dimer using an ab initio potential energy surface
Xinchuan Huang
The Journal of Chemical Physics, 2010
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Interaction energies in hydrogen-bonded systems: A testing ground for subsystem formulation of density-functional theory
Ruslan Kevorkyants
The Journal of Chemical Physics, 2006
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A molecular dynamics study of the reaction H2+OH→H2O+H
ola rashed
The Journal of Chemical Physics, 1985
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Intermolecular Dynamics of Water: Suitability of Reactive Interatomic Potential
DIPAK PRASAD
The Journal of Physical Chemistry B
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Toward chemical accuracy in the description of ion–water interactions through many-body representations. Alkali-water dimer potential energy surfaces
Andreas Götz
The Journal of Chemical Physics
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Density-Functional Theory and Molecular Dynamics: A New Perspective for Simulations of Biological Systems
Wanda Andreoni
Kluwer Academic Publishers eBooks, 2005
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Structure, Dynamics, and Spectral Diffusion of Water from First-Principles Molecular Dynamics
Arindam Bankura
The Journal of Physical Chemistry C, 2014
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Using a monomer potential energy surface to perform approximate path integral molecular dynamics simulation of ab-initio water at near-zero added cost
Daniel C Elton
Physical Chemistry Chemical Physics
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Time-Dependent Density Functional Theory Molecular Dynamics Simulations of Liquid Water Radiolysis
Rodolphe Vuilleumier
ChemPhysChem, 2008
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Introduction to Molecular Dynamics
Ralf Schneider
Lecture Notes in Physics, 2008
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Solvation of the Hydroxide Anion: A Combined DFT and Molecular Dynamics Study
Emil Proynov, Dennis Salahub
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The Water Dimer: Post-Hartree-Fock and Density Functional Calculations on the Potential Energy Surface
Oscar Ventura
1997
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New ab initio potential energy surface and the vibration-rotation-tunneling levels of (H[sub 2]O)[sub 2] and (D[sub 2]O)[sub 2]
Jonathan Tennyson
The Journal of Chemical Physics, 2008
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New intermolecular interaction potential for simulation of water and aqueous solutions in a wide range of state parameters
Yuriy Bushuev
Russian Chemical Bulletin, 2004
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H2O photodissociation dynamics based on potential energy surfaces from density functional calculations
Evert Baerends
The Journal of Chemical Physics, 1995
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Study of electronic structure and dynamics of interacting free radicals influenced by water
Sabre Kais
The Journal of Chemical Physics, 2009
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Analysis of Hydrogen-Bond Interaction Potentials from the Electron Density: Integration of Noncovalent Interaction Regions
JULIA CONTRERAS-GARCIA
The Journal of Physical …, 2011
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Binding Energies from Diffusion Monte Carlo for the MB-pol H_2O and D_2O Dimer: A Comparison to Experimental Values
Joel Mallory
2015
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New hybrid method for reactive systems from integrating molecular orbital or molecular mechanics methods with analytical potential energy surfaces
Jose Carlos Corchado
The Journal of Chemical Physics, 2004
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Full-dimensional vibrational calculations for H[sub 5]O[sub 2][sup +] using an ab initio potential energy surface
Xinchuan Huang
The Journal of Chemical Physics, 2005
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Full-dimensional (15-dimensional) quantum-dynamical simulation of the protonated water dimer. I. Hamiltonian setup and analysis of the ground vibrational state
Fabien Gatti
Journal of Chemical Physics, 2007
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Molecular Reaction Dynamics in Gases, Liquids and Interfaces: General Discussion
Stefano Falcinelli
Faraday Discussions
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