Temperature-dependent vibrational spectra and structure of liquid water from classical and quantum simulations with the MB-pol potential energy function
出版年份 2017 全文链接
标题
Temperature-dependent vibrational spectra and structure of liquid water from classical and quantum simulations with the MB-pol potential energy function
作者
关键词
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出版物
JOURNAL OF CHEMICAL PHYSICS
Volume 147, Issue 24, Pages 244504
出版商
AIP Publishing
发表日期
2017-12-27
DOI
10.1063/1.5006480
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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。- Many-Body Interactions in Ice
- (2017) C. Huy Pham et al. Journal of Chemical Theory and Computation
- Molecular Origin of the Vibrational Structure of Ice Ih
- (2017) Daniel R. Moberg et al. Journal of Physical Chemistry Letters
- Monitoring Water Clusters “Melt” Through Vibrational Spectroscopy
- (2017) Sandra E. Brown et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Temperature-Independent Nuclear Quantum Effects on the Structure of Water
- (2017) Kyung Hwan Kim et al. PHYSICAL REVIEW LETTERS
- 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
- Structure and dynamics of high- and low-density water molecules in the liquid and supercooled regimes
- (2016) Joan Manuel Montes de Oca et al. EUROPEAN PHYSICAL JOURNAL E
- Optimization of an exchange-correlation density functional for water
- (2016) Michelle Fritz et al. JOURNAL OF CHEMICAL PHYSICS
- 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
- 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
- Structure and torsional dynamics of the water octamer from THz laser spectroscopy near 215 μm
- (2016) William T. S. Cole et al. SCIENCE
- Concerted hydrogen-bond breaking by quantum tunneling in the water hexamer prism
- (2016) J. O. Richardson et al. SCIENCE
- 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
- Characterization of the Local Structure in Liquid Water by Various Order Parameters
- (2015) Elise Duboué-Dijon et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Local structure analysis inab initioliquid water
- (2015) Biswajit Santra et al. MOLECULAR PHYSICS
- The structural origin of anomalous properties of liquid water
- (2015) Anders Nilsson et al. Nature Communications
- Communication: On the consistency of approximate quantum dynamics simulation methods for vibrational spectra in the condensed phase
- (2014) Mariana Rossi et al. JOURNAL OF CHEMICAL PHYSICS
- 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
- Local statistical interpretation for water structure
- (2013) Qiang Sun CHEMICAL PHYSICS LETTERS
- Computational IR spectroscopy of water: OH stretch frequencies, transition dipoles, and intermolecular vibrational coupling constants
- (2013) Jun-Ho Choi 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
- Fluctuations in ambient water
- (2012) Anders Nilsson et al. JOURNAL OF MOLECULAR LIQUIDS
- 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
- Quantitative investigation of the two-state picture for water in the normal liquid and the supercooled regime
- (2011) S. R. Accordino et al. EUROPEAN PHYSICAL JOURNAL E
- 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
- Temperature-Dependent Infrared Spectroscopy of Water from a First-Principles Approach
- (2011) Francesco Paesani JOURNAL OF PHYSICAL CHEMISTRY A
- The Rise and Fall of Anomalies in Tetrahedral Liquids
- (2011) Waldemar Hujo et al. JOURNAL OF STATISTICAL PHYSICS
- Spatially inhomogeneous bimodal inherent structure of simulated liquid water
- (2011) K. T. Wikfeldt et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Wide-angle X-ray diffraction and molecular dynamics study of medium-range order in ambient and hot water
- (2011) Congcong Huang et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Water: Hydrogen bonding and vibrational spectroscopy, in the bulk liquid and at the liquid/vapor interface
- (2009) B.M. Auer et al. CHEMICAL PHYSICS LETTERS
- Quantum dynamical effects in liquid water: A semiclassical study on the diffusion and the infrared absorption spectrum
- (2009) Jian Liu 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
- Infrared Spectroscopy and Hydrogen-Bond Dynamics of Liquid Water from Centroid Molecular Dynamics with an Ab Initio-Based Force Field
- (2009) Francesco Paesani et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Signatures of coherent vibrational energy transfer in IR and Raman line shapes for liquid water
- (2009) Mino Yang et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Comparison of path integral molecular dynamics methods for the infrared absorption spectrum of liquid water
- (2008) Scott Habershon et al. JOURNAL OF CHEMICAL PHYSICS
- IR and Raman spectra of liquid water: Theory and interpretation
- (2008) B. M. Auer et al. JOURNAL OF CHEMICAL PHYSICS
- Temperature dependence of the two-dimensional infrared spectrum of liquid H2O
- (2008) D. Kraemer et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
- Water as an Active Constituent in Cell Biology
- (2007) Philip Ball CHEMICAL REVIEWS
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