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
出版年份 2016 全文链接
标题
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
作者
关键词
-
出版物
JOURNAL OF CHEMICAL PHYSICS
Volume 145, Issue 19, Pages 194504
出版商
AIP Publishing
发表日期
2016-11-18
DOI
10.1063/1.4967719
参考文献
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。- Getting the Right Answers for the Right Reasons: Toward Predictive Molecular Simulations of Water with Many-Body Potential Energy Functions
- (2016) Francesco Paesani ACCOUNTS OF CHEMICAL RESEARCH
- Modeling Molecular Interactions in Water: From Pairwise to Many-Body Potential Energy Functions
- (2016) Gerardo Andrés Cisneros et al. CHEMICAL REVIEWS
- Nuclear Quantum Effects in Water and Aqueous Systems: Experiment, Theory, and Current Challenges
- (2016) Michele Ceriotti et al. CHEMICAL REVIEWS
- Atomistic water models: Aqueous thermodynamic properties from ambient to supercritical conditions
- (2016) I. Shvab et al. FLUID PHASE EQUILIBRIA
- Surface tension of ab initio liquid water at the water-air interface
- (2016) Yuki Nagata et al. JOURNAL OF CHEMICAL PHYSICS
- Perspective: How good is DFT for water?
- (2016) Michael J. Gillan et al. JOURNAL OF CHEMICAL PHYSICS
- Exploring Electrostatic Effects on the Hydrogen Bond Network of Liquid Water through Many-Body Molecular Dynamics
- (2016) Shelby C. Straight et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Dissecting the Molecular Structure of the Air/Water Interface from Quantum Simulations of the Sum-Frequency Generation Spectrum
- (2016) Gregory R. Medders et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- The i-TTM model for ab initio-based ion–water interaction potentials. II. Alkali metal ion–water potential energy functions
- (2016) Marc Riera et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- On the interplay of the potential energy and dipole moment surfaces in controlling the infrared activity of liquid water
- (2015) Gregory R. Medders et al. JOURNAL OF CHEMICAL PHYSICS
- On the representation of many-body interactions in water
- (2015) Gregory R. Medders et al. JOURNAL OF CHEMICAL PHYSICS
- Infrared and Raman Spectroscopy of Liquid Water through “First-Principles” Many-Body Molecular Dynamics
- (2015) Gregory R. Medders et al. Journal of Chemical Theory and Computation
- Reparametrized E3B (Explicit Three-Body) Water Model Using the TIP4P/2005 Model as a Reference
- (2015) Craig J. Tainter et al. Journal of Chemical Theory and Computation
- 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
- Revised Parameters for the AMOEBA Polarizable Atomic Multipole Water Model
- (2015) Marie L. Laury et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Surface Tension of Supercooled Water Determined by Using a Counterpressure Capillary Rise Method
- (2015) Václav Vinš et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Predictions for water clusters from a first-principles two- and three-body force field
- (2014) Urszula Góra et al. JOURNAL OF CHEMICAL PHYSICS
- The structure of water around the compressibility minimum
- (2014) L. B. Skinner et al. JOURNAL OF CHEMICAL PHYSICS
- GEM*: A Molecular Electronic Density-Based Force Field for Molecular Dynamics Simulations
- (2014) Robert E. Duke et al. Journal of Chemical Theory and Computation
- 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
- The curious case of the water hexamer: Cage vs. Prism
- (2013) Volodymyr Babin et al. CHEMICAL PHYSICS LETTERS
- i-PI: A Python interface for ab initio path integral molecular dynamics simulations
- (2013) Michele Ceriotti et al. COMPUTER PHYSICS COMMUNICATIONS
- A systematic development of a polarizable potential of water
- (2013) Péter T. Kiss et al. JOURNAL OF CHEMICAL PHYSICS
- Six-site polarizable model of water based on the classical Drude oscillator
- (2013) Wenbo Yu et al. JOURNAL OF CHEMICAL PHYSICS
- 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
- A Critical Assessment of Two-Body and Three-Body Interactions in Water
- (2013) Gregory R. Medders 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
- Systematic Improvement of a Classical Molecular Model of Water
- (2013) Lee-Ping Wang et al. JOURNAL OF PHYSICAL CHEMISTRY B
- OpenMM 4: A Reusable, Extensible, Hardware Independent Library for High Performance Molecular Simulation
- (2012) Peter Eastman et al. Journal of Chemical Theory and Computation
- Toward a Universal Water Model: First Principles Simulations from the Dimer to the Liquid Phase
- (2012) Volodymyr Babin et al. Journal of Physical Chemistry Letters
- The Water Hexamer: Cage, Prism, or Both. Full Dimensional Quantum Simulations Say Both
- (2012) Yimin Wang et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Pinning Down the Water Hexamer
- (2012) R. J. Saykally et al. SCIENCE
- Structures of Cage, Prism, and Book Isomers of Water Hexamer from Broadband Rotational Spectroscopy
- (2012) C. Perez et al. SCIENCE
- Robust three-body water simulation model
- (2011) C. J. Tainter et al. JOURNAL OF CHEMICAL PHYSICS
- Ab initio potential and dipole moment surfaces for water. II. Local-monomer calculations of the infrared spectra of water clusters
- (2011) Yimin Wang et al. JOURNAL OF CHEMICAL PHYSICS
- Flexible, ab initio potential, and dipole moment surfaces for water. I. Tests and applications for clusters up to the 22-mer
- (2011) Yimin Wang et al. JOURNAL OF CHEMICAL PHYSICS
- Interaction energies of large clusters from many-body expansion
- (2011) Urszula Góra et al. JOURNAL OF CHEMICAL PHYSICS
- Benchmark Structures and Binding Energies of Small Water Clusters with Anharmonicity Corrections
- (2011) Berhane Temelso et al. JOURNAL OF PHYSICAL CHEMISTRY A
- A Polarizable Water Model for Intramolecular and Intermolecular Vibrational Spectroscopies
- (2011) Taisuke Hasegawa et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Simulating water with rigid non-polarizable models: a general perspective
- (2011) Carlos Vega et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Hydrogen Bonds and van der Waals Forces in Ice at Ambient and High Pressures
- (2011) Biswajit Santra et al. PHYSICAL REVIEW LETTERS
- Towards an ab initio flexible potential for water, and post-harmonic quantum vibrational analysis of water clusters
- (2010) Yimin Wang et al. CHEMICAL PHYSICS LETTERS
- Heat capacity of water: A signature of nuclear quantum effects
- (2010) C. Vega et al. JOURNAL OF CHEMICAL PHYSICS
- The surface tension of TIP4P/2005 water model using the Ewald sums for the dispersion interactions
- (2010) José Alejandre et al. JOURNAL OF CHEMICAL PHYSICS
- Revisiting the Atomic Natural Orbital Approach for Basis Sets: Robust Systematic Basis Sets for Explicitly Correlated and Conventional Correlatedab initioMethods?
- (2010) Frank Neese et al. Journal of Chemical Theory and Computation
- Current Status of the AMOEBA Polarizable Force Field
- (2010) Jay W. Ponder et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Towards the complete understanding of water by a first-principles computational approach
- (2009) Krzysztof Szalewicz et al. CHEMICAL PHYSICS LETTERS
- Extrapolating MP2 and CCSD explicitly correlated correlation energies to the complete basis set limit with first and second row correlation consistent basis sets
- (2009) J. Grant Hill et al. JOURNAL OF 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
- Full-dimensional, ab initio potential energy and dipole moment surfaces for water
- (2009) Yimin Wang 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
- Simplified CCSD(T)-F12 methods: Theory and benchmarks
- (2009) Gerald Knizia et al. JOURNAL OF CHEMICAL PHYSICS
- CCSD(T) Complete Basis Set Limit Relative Energies for Low-Lying Water Hexamer Structures
- (2009) Desiree M. Bates et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Assessment of basis sets for F12 explicitly-correlated molecular electronic-structure methods
- (2009) Florian A. Bischoff et al. MOLECULAR PHYSICS
- Ice XV: A New Thermodynamically Stable Phase of Ice
- (2009) Christoph G. Salzmann et al. PHYSICAL REVIEW LETTERS
- Photoelectron imaging study of vibrationally mediated electron autodetachment in the type I isomer of the water hexamer anion
- (2008) Ben M. Elliott et al. CHEMICAL PHYSICS LETTERS
- What ice can teach us about water interactions: a critical comparison of the performance of different water models
- (2008) C. Vega et al. FARADAY DISCUSSIONS
- The vibrational proton potential in bulk liquid water and ice
- (2008) C. J. Burnham et al. JOURNAL OF CHEMICAL PHYSICS
- Systematically convergent basis sets for explicitly correlated wavefunctions: The atoms H, He, B–Ne, and Al–Ar
- (2008) Kirk A. Peterson et al. JOURNAL OF CHEMICAL PHYSICS
- 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
- Polarizable interaction potential for water from coupled cluster calculations. II. Applications to dimer spectra, virial coefficients, and simulations of liquid water
- (2008) Robert Bukowski et al. JOURNAL OF CHEMICAL PHYSICS
- 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
- (2008) George S. Fanourgakis et al. JOURNAL OF CHEMICAL PHYSICS
- Water Simulation Model with Explicit Three-Molecule Interactions
- (2008) R. Kumar et al. JOURNAL OF PHYSICAL CHEMISTRY B
- An accurate analytic representation of the water pair potential
- (2008) Wojciech Cencek et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Find Funding. Review Successful Grants.
Explore over 25,000 new funding opportunities and over 6,000,000 successful grants.
ExplorePublish scientific posters with Peeref
Peeref publishes scientific posters from all research disciplines. Our Diamond Open Access policy means free access to content and no publication fees for authors.
Learn More