scholarly journals Effective Pair Potentials for Dense Plasma Applications.

2020 ◽  
Author(s):  
Lucas Stanek ◽  
Raymond Clay, III ◽  
Kristian Beckwith ◽  
Mitchell Wood ◽  
Chandre Dharma-wardana ◽  
...  
Keyword(s):  
Dense Plasma ◽  
Pair Potentials ◽  
Effective Pair ◽  
Plasma Applications

Anharmonic Effective Pair Potentials of γ- and α-CuBr at High Pressure

2000 ◽  
Vol 39 (Part 1, No. 12A) ◽  
pp. 6747-6751 ◽  
Author(s):  
Akira Yoshiasa ◽  
Maki Okube ◽  
Osamu Ohtaka ◽  
Osamu Kamishima ◽  
Yoshinori Katayama
Keyword(s):  
High Pressure ◽  
Pair Potentials ◽  
Effective Pair

scholarly journals Electronic Polarizability and the Effective Pair Potentials of Water

2010 ◽  
Vol 6 (10) ◽  
pp. 3153-3161 ◽  
Author(s):  
I. V. Leontyev ◽  
A. A. Stuchebrukhov
Keyword(s):  
Electronic Polarizability ◽  
Pair Potentials ◽  
Effective Pair

Erratum: Upper bound to the collision diameter from HNC and PY effective pair potentials

1974 ◽  
Vol 61 (9) ◽  
pp. 3869-3869
Author(s):  
R. D. Present
Keyword(s):  
Upper Bound ◽  
Pair Potentials ◽  
Effective Pair

scholarly journals Three- and Four-Site Models for Heavy Water: SPC/E-HW, TIP3P-HW, and TIP4P/2005-HW

2021 ◽  
Author(s):  
Johanna-Barbara Linse ◽  
Jochen S. Hub
Keyword(s):  
Molecular Dynamics ◽  
Heavy Water ◽  
Room Temperature ◽  
Deuterium Oxide ◽  
Water Structure ◽  
Light Water ◽  
Pair Potentials ◽  
Effective Pair ◽  
Water Models ◽  
Dynamics Simulations

Heavy water or deuterium oxide, D<sub>2</sub>O, is used as solvent in various biophysical and chemical experiments. To model such experiments with molecular dynamics simulations, effective pair potentials for heavy water are required that reproduce the well-known physicochemical differences relative to light water. We present three effective pair potentials for heavy water, denoted SPC/E-HW, TIP3P-HW, and TIP4P/2005-HW. The models were parametrized by modifying widely used three- and four-site models for light water, with aim of maintaining the specific characteristics of the light water models. At room temperature, the SPC/E-HW and TIP3P-HW capture the modulations relative to light water of the mass and electron densities, heat of vaporization, diffusion coefficient, and water structure. TIP4P/2005-HW captures in addition the density of heavy water over a wide temperature range.

scholarly journals Three- and Four-Site Models for Heavy Water: SPC/E-HW, TIP3P-HW, and TIP4P/2005-HW

2021 ◽  
Author(s):  
Johanna-Barbara Linse ◽  
Jochen S. Hub
Keyword(s):  
Molecular Dynamics ◽  
Heavy Water ◽  
Room Temperature ◽  
Deuterium Oxide ◽  
Water Structure ◽  
Light Water ◽  
Pair Potentials ◽  
Effective Pair ◽  
Water Models ◽  
Dynamics Simulations

Heavy water or deuterium oxide, D<sub>2</sub>O, is used as solvent in various biophysical and chemical experiments. To model such experiments with molecular dynamics simulations, effective pair potentials for heavy water are required that reproduce the well-known physicochemical differences relative to light water. We present three effective pair potentials for heavy water, denoted SPC/E-HW, TIP3P-HW, and TIP4P/2005-HW. The models were parametrized by modifying widely used three- and four-site models for light water, with aim of maintaining the specific characteristics of the light water models. At room temperature, the SPC/E-HW and TIP3P-HW capture the modulations relative to light water of the mass and electron densities, heat of vaporization, diffusion coefficient, and water structure. TIP4P/2005-HW captures in addition the density of heavy water over a wide temperature range.

scholarly journals Effective Pair Potentials and Structures of Liquid Rare Earth Metals near the Melting Point

1993 ◽  
Vol 34 (4) ◽  
pp. 389-392 ◽  
Author(s):  
I. Yokoyama ◽  
T. Arai ◽  
Y. Waseda
Keyword(s):  
Rare Earth ◽  
Melting Point ◽  
Rare Earth Metals ◽  
Pair Potentials ◽  
Effective Pair

Effective Pair Potentials and Beyond

1993 ◽  
pp. 211-259 ◽  
Author(s):  
M. Sprik
Keyword(s):  
Pair Potentials ◽  
Effective Pair

Effective pair potentials between protein amino acids

2003 ◽  
Vol 68 (1) ◽  
Author(s):  
P. Pliego-Pastrana ◽  
M. D. Carbajal-Tinoco
Keyword(s):  
Amino Acids ◽  
Pair Potentials ◽  
Effective Pair ◽  
Protein Amino Acids

Ab initio effective pair potentials for simulations of the liquid state, based on the polarizable continuum model of the solvent

1992 ◽  
Vol 199 (6) ◽  
pp. 518-524 ◽  
Author(s):  
Franca Floris ◽  
Maurizio Persico ◽  
Alessandro Tani ◽  
Jacopo Tomasi
Keyword(s):  
Ab Initio ◽  
Liquid State ◽  
Continuum Model ◽  
Polarizable Continuum Model ◽  
Pair Potentials ◽  
Effective Pair ◽  
Polarizable Continuum
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