Toward a Universal Water Model: First Principles Simulations from the Dimer to the Liquid Phase

Volodymyr Babin; Gregory R. Medders; Francesco Paesani

doi:10.1021/jz3017733

Toward a Universal Water Model: First Principles Simulations from the Dimer to the Liquid Phase

The Journal of Physical Chemistry Letters ◽

10.1021/jz3017733 ◽

2012 ◽

Vol 3 (24) ◽

pp. 3765-3769 ◽

Cited By ~ 102

Author(s):

Volodymyr Babin ◽

Gregory R. Medders ◽

Francesco Paesani

Keyword(s):

Liquid Phase ◽

First Principles ◽

Water Model

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Development of a “First-Principles” Water Potential with Flexible Monomers. III. Liquid Phase Properties

Journal of Chemical Theory and Computation ◽

10.1021/ct5004115 ◽

2014 ◽

Vol 10 (8) ◽

pp. 2906-2910 ◽

Cited By ~ 173

Author(s):

Gregory R. Medders ◽

Volodymyr Babin ◽

Francesco Paesani

Keyword(s):

Liquid Phase ◽

Water Potential ◽

First Principles ◽

Phase Properties

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Water: Many-Body Potential from First Principles (From the Gas to the Liquid Phase)

Handbook of Materials Modeling ◽

10.1007/978-3-319-42913-7_55-1 ◽

2018 ◽

pp. 1-25 ◽

Cited By ~ 1

Author(s):

Francesco Paesani

Keyword(s):

Liquid Phase ◽

First Principles ◽

Many Body ◽

Body Potential

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Liquid-Liquid Phase Transition in Elemental Carbon: A First-Principles Investigation

Physical Review Letters ◽

10.1103/physrevlett.89.135701 ◽

2002 ◽

Vol 89 (13) ◽

Cited By ~ 59

Author(s):

Christine J. Wu ◽

James N. Glosli ◽

Giulia Galli ◽

Francis H. Ree

Keyword(s):

Phase Transition ◽

Liquid Phase ◽

First Principles ◽

Elemental Carbon ◽

Liquid Phase Transition

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Liquid–vapor and liquid–liquid phase equilibria of the Brodholt–Sampoli–Vallauri polarizable water model

The Journal of Chemical Physics ◽

10.1063/1.1855886 ◽

2005 ◽

Vol 122 (8) ◽

pp. 081101 ◽

Cited By ~ 51

Author(s):

Pál Jedlovszky ◽

Renzo Vallauri

Keyword(s):

Liquid Phase ◽

Phase Equilibria ◽

Water Model ◽

Liquid Vapor

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Investigation of solvent effects on the hydrodeoxygenation of guaiacol over Ru catalysts

Catalysis Science & Technology ◽

10.1039/c9cy01763a ◽

2019 ◽

Vol 9 (22) ◽

pp. 6253-6273 ◽

Cited By ~ 6

Author(s):

Mohammad Saleheen ◽

Anand Mohan Verma ◽

Osman Mamun ◽

Jianmin Lu ◽

Andreas Heyden

Keyword(s):

Liquid Phase ◽

Solvent Effects ◽

First Principles ◽

Ru Catalysts ◽

Ru Catalyst

The effects of a liquid phase environment on the hydrodeoxygenation of guaiacol, a prototypical lignin derived compound, have been investigated over a Ru catalyst from first principles.

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Liquid-Liquid Phase Transformation in Silicon: Evidence from First-Principles Molecular Dynamics Simulations

Physical Review Letters ◽

10.1103/physrevlett.99.205702 ◽

2007 ◽

Vol 99 (20) ◽

Cited By ~ 72

Author(s):

N. Jakse ◽

A. Pasturel

Keyword(s):

Molecular Dynamics ◽

Phase Transformation ◽

Liquid Phase ◽

Molecular Dynamics Simulations ◽

First Principles ◽

Dynamics Simulations ◽

First Principles Molecular Dynamics

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Liquid-Liquid Phase Transitions of Phosphorus via Constant-Pressure First-Principles Molecular Dynamics Simulations

Physical Review Letters ◽

10.1103/physrevlett.87.105701 ◽

2001 ◽

Vol 87 (10) ◽

Cited By ~ 65

Author(s):

Tetsuya Morishita

Keyword(s):

Molecular Dynamics ◽

Phase Transitions ◽

Liquid Phase ◽

Molecular Dynamics Simulations ◽

First Principles ◽

Constant Pressure ◽

Dynamics Simulations ◽

First Principles Molecular Dynamics

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Chemical forms of molybdenum ion in nitric acid solution studied using liquid-phase X-ray absorption fine structure, Ultraviolet–Visible absorption spectroscopy and first-principles calculations

Chemical Physics Letters ◽

10.1016/j.cplett.2019.02.049 ◽

2019 ◽

Vol 723 ◽

pp. 76-81 ◽

Cited By ~ 2

Author(s):

Shinta Watanabe ◽

Toshikazu Sato ◽

Masato Nakaya ◽

Tomoko Yoshida ◽

Jun Onoe

Keyword(s):

Fine Structure ◽

Nitric Acid ◽

Liquid Phase ◽

First Principles ◽

Chemical Forms ◽

First Principles Calculations ◽

Visible Absorption ◽

X Ray ◽

X Ray Absorption ◽

Visible Absorption Spectroscopy

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Structure of liquid phosphorus: A liquid–liquid phase transition via constant-pressure first-principles molecular dynamics

Computer Physics Communications ◽

10.1016/s0010-4655(01)00374-5 ◽

2001 ◽

Vol 142 (1-3) ◽

pp. 356-360

Author(s):

Tetsuya Morishita

Keyword(s):

Phase Transition ◽

Molecular Dynamics ◽

Liquid Phase ◽

First Principles ◽

Constant Pressure ◽

Liquid Phase Transition ◽

Structure Of Liquid ◽

First Principles Molecular Dynamics

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Unravelling the metal borides evolution in the transient liquid phase bonding of Ni-based alloys via high-throughput transmission electron microscopy and first-principles thermo-kinetic calculations

Journal of Material Science and Technology ◽

10.1016/j.jmst.2020.12.066 ◽

2021 ◽

Vol 85 ◽

pp. 118-128

Author(s):

Kewu Bai ◽

Ming Lin

Keyword(s):

Electron Microscopy ◽

Transmission Electron Microscopy ◽

Liquid Phase ◽

High Throughput ◽

First Principles ◽

Transient Liquid Phase ◽

Transient Liquid Phase Bonding ◽

Transmission Electron ◽

Metal Borides ◽

Kinetic Calculations

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