相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。Neural networks vs Gaussian process regression for representing potential energy surfaces: A comparative study of fit quality and vibrational spectrum accuracy
Aditya Kamath et al.
JOURNAL OF CHEMICAL PHYSICS (2018)
Machine learning for the structure-energy-property landscapes of molecular crystals
Felix Musil et al.
CHEMICAL SCIENCE (2018)
The many-body expansion combined with neural networks
Kun Yao et al.
JOURNAL OF CHEMICAL PHYSICS (2017)
Many-Body Interactions in Ice
C. Huy Pham et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)
Molecular Origin of the Vibrational Structure of Ice Ih
Daniel R. Moberg et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2017)
Monitoring Water Clusters Melt Through Vibrational Spectroscopy
Sandra E. Brown et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2017)
Mapping and classifying molecules from a high-throughput structural database
Sandip De et al.
JOURNAL OF CHEMINFORMATICS (2017)
Machine learning unifies the modeling of materials and molecules
Albert P. Bartok et al.
SCIENCE ADVANCES (2017)
First Principles Neural Network Potentials for Reactive Simulations of Large Molecular and Condensed Systems
Joerg Behler
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2017)
Getting the Right Answers for the Right Reasons: Toward Predictive Molecular Simulations of Water with Many-Body Potential Energy Functions
Francesco Paesani
ACCOUNTS OF CHEMICAL RESEARCH (2016)
Modeling Molecular Interactions in Water: From Pairwise to Many Body Potential Energy Functions
Gerardo Andres Cisneros et al.
CHEMICAL REVIEWS (2016)
Atomistic water models: Aqueous thermodynamic properties from ambient to supercritical conditions
I. Shvab et al.
FLUID PHASE EQUILIBRIA (2016)
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
Sandeep K. Reddy et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
Exploring Electrostatic Effects on the Hydrogen Bond Network of Liquid Water through Many-Body Molecular Dynamics
Shelby C. Straight et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2016)
Nuclear Quantum Effects in Water at the Triple Point: Using Theory as a Link Between Experiments
Bingqing Cheng et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2016)
Dissecting the Molecular Structure of the Air/Water Interface from Quantum Simulations of the Sum-Frequency Generation Spectrum
Gregory R. Medders et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2016)
Comparing molecules and solids across structural and alchemical space
Sandip De et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2016)
How van der Waals interactions determine the unique properties of water
Tobias Morawietz et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2016)
Structure and torsional dynamics of the water octamer from THz laser spectroscopy near 215 μm
William T. S. Cole et al.
SCIENCE (2016)
Concerted hydrogen-bond breaking by quantum tunneling in the water hexamer prism
Jeremy O. Richardson et al.
SCIENCE (2016)
Constructing high-dimensional neural network potentials: A tutorial review
Joerg Behler
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2015)
Gaussian approximation potentials: A brief tutorial introduction
Albert P. Bartok et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2015)
On the representation of many-body interactions in water
Gregory R. Medders et al.
JOURNAL OF CHEMICAL PHYSICS (2015)
Infrared and Raman Spectroscopy of Liquid Water through First-Principles Many-Body Molecular Dynamics
Gregory R. Medders et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)
Development of a First-Principles Water Potential with Flexible Monomers. III. Liquid Phase Properties
Gregory R. Medders et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)
Development of a First Principles Water Potential with Flexible Monomers. II: Trimer Potential Energy Surface, Third Virial Coefficient, and Small Clusters
Volodymyr Babin et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)
A Critical Assessment of Two-Body and Three-Body Interactions in Water
Gregory R. Medders et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)
Demonstrating the Transferability and the Descriptive Power of Sketch-Map
Michele Ceriotti et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)
Development of a First Principles Water Potential with Flexible Monomers: Dimer Potential Energy Surface, VRT Spectrum, and Second Virial Coefficient
Volodymyr Babin et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)
Systematic Improvement of a Classical Molecular Model of Water
Lee-Ping Wang et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2013)
Machine-learning approach for one- and two-body corrections to density functional theory: Applications to molecular and condensed water
Albert P. Bartok et al.
PHYSICAL REVIEW B (2013)
On representing chemical environments
Albert P. Bartok et al.
PHYSICAL REVIEW B (2013)
A Refined MS-EVB Model for Proton Transport in Aqueous Environments
Kyoyeon Park et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2012)
Toward a Universal Water Model: First Principles Simulations from the Dimer to the Liquid Phase
Volodymyr Babin et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2012)
Flexible, ab initio potential, and dipole moment surfaces for water. I. Tests and applications for clusters up to the 22-mer
Yimin Wang et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Interaction energies of large clusters from many-body expansion
Urszula Gora et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Atom-centered symmetry functions for constructing high-dimensional neural network potentials
Joerg Behler
JOURNAL OF CHEMICAL PHYSICS (2011)
Benchmark Structures and Binding Energies of Small Water Clusters with Anharmonicity Corrections
Berhane Temelso et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2011)
Simulating water with rigid non-polarizable models: a general perspective
Carlos Vega et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)
Simplifying the representation of complex free-energy landscapes using sketch-map
Michele Ceriotti et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2011)
Preliminary observations on a new water-water potential
U. Niesar et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2010)
Permutationally Invariant Polynomial Basis for Molecular Energy Surface Fitting via Monomial Symmetrization
Zhen Xie et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)
Gaussian Approximation Potentials: The Accuracy of Quantum Mechanics, without the Electrons
Albert P. Bartok et al.
PHYSICAL REVIEW LETTERS (2010)
Permutationally invariant potential energy surfaces in high dimensionality
Bastiaan J. Braams et al.
INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY (2009)
Competing quantum effects in the dynamics of a flexible water model
Scott Habershon et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
CCSD(T) Complete Basis Set Limit Relative Energies for Low-Lying Water Hexamer Structures
Desiree M. Bates et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2009)
CUR matrix decompositions for improved data analysis
Michael W. Mahoney et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2009)
Water as an active constituent in cell biology
Philip Ball
CHEMICAL REVIEWS (2008)
The vibrational proton potential in bulk liquid water and ice
C. J. Burnham et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Systematically convergent basis sets for explicitly correlated wavefunctions: The atoms H, He, B-Ne, and Al-Ar
Kirk A. Peterson et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Development of transferable interaction potentials for water. V. Extension of the flexible, polarizable, Thole-type model potential (TTM3-F, v. 3.0) to describe the vibrational spectra of water clusters and liquid water
George S. Fanourgakis et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Determination of alkali and halide monovalent ion parameters for use in explicitly solvated biomolecular simulations
In Suk Joung et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2008)
A simple and efficient CCSD(T)-F12 approximation
Thomas B. Adler et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Generalized neural-network representation of high-dimensional potential-energy surfaces
Joerg Behler et al.
PHYSICAL REVIEW LETTERS (2007)
Predictions of the properties of water from first principles
Robert Bukowski et al.
SCIENCE (2007)
An accurate and simple quantum model for liquid water
Francesco Paesani et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Flexible simple point-charge water model with improved liquid-state properties
YJ Wu et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Development of an improved four-site water model for biomolecular simulations: TIP4P-Ew
HW Horn et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Polarizable atomic multipole water model for molecular mechanics simulation
PY Ren et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2003)
A reappraisal of what we have learnt during three decades of computer simulations on water
B Guillot
JOURNAL OF MOLECULAR LIQUIDS (2002)
Development of transferable interaction models for water.: IV.: A flexible, all-atom polarizable potential (TTM2-F) based on geometry dependent charges derived from an ab initio monomer dipole moment surface
CJ Burnham et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Development of transferable interaction models for water. I. Prominent features of the water dimer potential energy surface
CJ Burnham et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Development of transferable interaction models for water. III. Reparametrization of an all-atom polarizable rigid model (TTM2-R) from first principles
CJ Burnham et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Development of transferable interaction models for water. II. Accurate energetics of the first few water clusters from first principles
SS Xantheas et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Determination of effective pair potentials from ab initio simulations: application to liquid water
AP Lyubartsev et al.
CHEMICAL PHYSICS LETTERS (2000)
A five-site model for liquid water and the reproduction of the density anomaly by rigid, nonpolarizable potential functions
MW Mahoney et al.
JOURNAL OF CHEMICAL PHYSICS (2000)