标题
Water: one molecule, two surfaces, one mistake
作者
关键词
-
出版物
MOLECULAR PHYSICS
Volume 113, Issue 9-10, Pages 1145-1163
出版商
Informa UK Limited
发表日期
2015-01-28
DOI
10.1080/00268976.2015.1005191
参考文献
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注意：仅列出部分参考文献，下载原文获取全部文献信息。- The structure of water; from ambient to deeply supercooled
- (2015) Lars G.M. Pettersson et al. JOURNAL OF NON-CRYSTALLINE SOLIDS
- Communication: Minimum in the thermal conductivity of supercooled water: A computer simulation study
- (2014) F. Bresme et al. JOURNAL OF CHEMICAL PHYSICS
- 2D-Raman-THz spectroscopy: A sensitive test of polarizable water models
- (2014) Peter Hamm JOURNAL OF CHEMICAL PHYSICS
- Polar nanoregions in water: A study of the dielectric properties of TIP4P/2005, TIP4P/2005f and TTM3F
- (2014) D. C. Elton et al. JOURNAL OF CHEMICAL PHYSICS
- Predictions for water clusters from a first-principles two- and three-body force field
- (2014) Urszula Góra et al. JOURNAL OF CHEMICAL PHYSICS
- Dielectric constant and low-frequency infrared spectra for liquid water and ice Ih within the E3B model
- (2014) L. Shi et al. JOURNAL OF CHEMICAL PHYSICS
- Understanding electrofreezing in water simulations
- (2014) J. Y. Yan et al. JOURNAL OF CHEMICAL PHYSICS
- A scaled-ionic-charge simulation model that reproduces enhanced and suppressed water diffusion in aqueous salt solutions
- (2014) Z. R. Kann et al. JOURNAL OF CHEMICAL PHYSICS
- Polarizable molecular interactions in condensed phase and their equivalent nonpolarizable models
- (2014) Igor V. Leontyev et al. JOURNAL OF CHEMICAL PHYSICS
- Perspective: Fifty years of density-functional theory in chemical physics
- (2014) Axel D. Becke JOURNAL OF CHEMICAL PHYSICS
- Static Dielectric Constant from Simulations Revisited: Fluctuations or External Field?
- (2014) Jiří Kolafa et al. Journal of Chemical Theory and Computation
- Coarse-Graining of TIP4P/2005, TIP4P-Ew, SPC/E, and TIP3P to Monatomic Anisotropic Water Models Using Relative Entropy Minimization
- (2014) Jibao Lu 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
- Computer Simulation Study of the Structure of LiCl Aqueous Solutions: Test of Non-Standard Mixing Rules in the Ion Interaction
- (2014) Juan L. Aragones et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Non-Polarizable Force Field of Water Based on the Dielectric Constant: TIP4P/ε
- (2014) Raúl Fuentes-Azcatl et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Polarizable Six-Point Water Models from Computational and Empirical Optimization
- (2014) Philipp Tröster et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Proton Ordering of Cubic Ice Ic: Spectroscopy and Computer Simulations
- (2014) Philipp Geiger et al. Journal of Physical Chemistry C
- Path-integral simulation of solids
- (2014) C P Herrero et al. JOURNAL OF PHYSICS-CONDENSED MATTER
- Representing potential energy surfaces by high-dimensional neural network potentials
- (2014) J Behler JOURNAL OF PHYSICS-CONDENSED MATTER
- Simple electrolyte solutions: Comparison of DRISM and molecular dynamics results for alkali halide solutions
- (2013) In Suk Joung et al. JOURNAL OF CHEMICAL PHYSICS
- Molecular force fields for aqueous electrolytes: SPC/E-compatible charged LJ sphere models and their limitations
- (2013) Filip Moučka et al. JOURNAL OF CHEMICAL PHYSICS
- Neural networks for local structure detection in polymorphic systems
- (2013) Philipp Geiger et al. JOURNAL OF CHEMICAL PHYSICS
- A systematic development of a polarizable potential of water
- (2013) Péter T. Kiss et al. JOURNAL OF CHEMICAL PHYSICS
- Optimal geometries and harmonic vibrational frequencies of the global minima of water clusters (H2O)n, n = 2–6, and several hexamer local minima at the CCSD(T) level of theory
- (2013) Evangelos Miliordos et al. JOURNAL OF CHEMICAL PHYSICS
- Molecular simulation of aqueous electrolytes: Water chemical potential results and Gibbs-Duhem equation consistency tests
- (2013) Filip Moučka et al. JOURNAL OF CHEMICAL PHYSICS
- Systematic Improvement of a Classical Molecular Model of Water
- (2013) Lee-Ping Wang et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Dielectric Properties of Water Ice, the Ice Ih/XI Phase Transition, and an Assessment of Density Functional Theory
- (2013) Mandes Schönherr et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Homogeneous Ice Nucleation at Moderate Supercooling from Molecular Simulation
- (2013) E. Sanz et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Comparative assessment of the ELBA coarse-grained model for water
- (2013) Mario Orsi MOLECULAR PHYSICS
- Two-dimensional Raman-terahertz spectroscopy of water
- (2013) J. Savolainen et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
- Solubility of NaCl in water by molecular simulation revisited
- (2012) J. L. Aragones et al. JOURNAL OF CHEMICAL PHYSICS
- A neural network potential-energy surface for the water dimer based on environment-dependent atomic energies and charges
- (2012) Tobias Morawietz et al. JOURNAL OF CHEMICAL PHYSICS
- Liquid-liquid transition in ST2 water
- (2012) Yang Liu et al. JOURNAL OF CHEMICAL PHYSICS
- Perspective on density functional theory
- (2012) Kieron Burke JOURNAL OF CHEMICAL PHYSICS
- Coarse-grained molecular models of water: a review
- (2012) Kevin R. Hadley et al. MOLECULAR SIMULATION
- Perspective on the structure of liquid water
- (2011) A. Nilsson et al. CHEMICAL PHYSICS
- Robust three-body water simulation model
- (2011) C. J. Tainter et al. JOURNAL OF CHEMICAL PHYSICS
- The effects of charge transfer on the properties of liquid water
- (2011) Alexis J. Lee 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
- Density, structure, and dynamics of water: The effect of van der Waals interactions
- (2011) Jue Wang et al. JOURNAL OF CHEMICAL PHYSICS
- Molecular Simulation of Aqueous Electrolyte Solubility. 2. Osmotic Ensemble Monte Carlo Methodology for Free Energy and Solubility Calculations and Application to NaCl
- (2011) Filip Moučka et al. JOURNAL OF PHYSICAL CHEMISTRY B
- The Effects of Charge Transfer Interactions on the Properties of Ice Ih
- (2011) Yoo Jin Chung et al. JOURNAL OF STATISTICAL PHYSICS
- Water and aqueous solutions: simple non-speculative model approach
- (2011) Ivo Nezbeda et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Proton ordering in cubic ice and hexagonal ice; a potential new ice phase—XIc
- (2011) Zamaan Raza et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- A classical polarizable model for simulations of water and ice
- (2011) Linda Viererblová et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Simulating water with rigid non-polarizable models: a general perspective
- (2011) Carlos Vega et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Phase Diagram of Water under an Applied Electric Field
- (2011) J. L. Aragones et al. PHYSICAL REVIEW LETTERS
- Proton disorder and the dielectric constant of type II clathrate hydrates
- (2010) Steven W. Rick et al. JOURNAL OF CHEMICAL PHYSICS
- Heat capacity of water: A signature of nuclear quantum effects
- (2010) C. Vega et al. JOURNAL OF CHEMICAL PHYSICS
- Widom line and the liquid–liquid critical point for the TIP4P/2005 water model
- (2010) José L. F. Abascal et al. JOURNAL OF CHEMICAL PHYSICS
- A method for computing the solubility limit of solids: Application to sodium chloride in water and alcohols
- (2010) Andrew S. Paluch et al. JOURNAL OF CHEMICAL PHYSICS
- Electronic Polarizability and the Effective Pair Potentials of Water
- (2010) I. V. Leontyev et al. Journal of Chemical Theory and Computation
- Dielectric Constant of Ices and Water: A Lesson about Water Interactions
- (2010) J. L. Aragones et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Dielectric Constant of Ice Ih and Ice V: A Computer Simulation Study
- (2010) Luis G. MacDowell et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Externally Applied Electric Fields up to 1.6 × 105V/m Do Not Affect the Homogeneous Nucleation of Ice in Supercooled Water
- (2010) Claudiu A. Stan et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Coarse-grained ions without charges: Reproducing the solvation structure of NaCl in water using short-ranged potentials
- (2009) Robert C. DeMille 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
- Three-dimensional “Mercedes-Benz” model for water
- (2009) Cristiano L. Dias et al. JOURNAL OF CHEMICAL PHYSICS
- Electronic continuum model for molecular dynamics simulations
- (2009) I. V. Leontyev 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
- Capturing the Solubility Minima ofn-Alkanes in Water by Soft-SAFT
- (2009) Lourdes F. Vega et al. JOURNAL OF PHYSICAL CHEMISTRY B
- The Properties of Water: Insights from Quantum Simulations†
- (2009) Francesco Paesani et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Molecular Dynamics Simulations of the Dynamic and Energetic Properties of Alkali and Halide Ions Using Water-Model-Specific Ion Parameters
- (2009) In Suk Joung et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Molecular modeling and dynamics studies with explicit inclusion of electronic polarizability: theory and applications
- (2009) Pedro E. M. Lopes et al. THEORETICAL CHEMISTRY ACCOUNTS
- Ab initio potential energy surface, electric-dipole moment, polarizability tensor, and theoretical rovibrational spectra in the electronic ground state of
- (2008) Sergei N. Yurchenko et al. CHEMICAL PHYSICS
- 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 thickness of a liquid layer on the free surface of ice as obtained from computer simulation
- (2008) M. M. Conde et al. JOURNAL OF CHEMICAL PHYSICS
- Metadynamics simulations of ice nucleation and growth
- (2008) D. Quigley 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
- GROMACS 4: Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation
- (2008) Berk Hess et al. Journal of Chemical Theory and Computation
- Efficient Sampling of Ice Structures by Electrostatic Switching
- (2008) Gerrick E. Lindberg et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Water Modeled As an Intermediate Element between Carbon and Silicon†
- (2008) Valeria Molinero et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Structural transformations in amorphous ice and supercooled water and their relevance to the phase diagram of water
- (2008) A.K. Soper MOLECULAR PHYSICS
- Dielectric Properties of Ice and Liquid Water from First-Principles Calculations
- (2008) Deyu Lu et al. PHYSICAL REVIEW LETTERS
- Nuclear Quantum Effects in Water
- (2008) Joseph A. Morrone et al. PHYSICAL REVIEW LETTERS
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