A tiny charge‐scaling in the OPLS‐AA + L‐OPLS force field delivers the realistic dynamics and structure of liquid primary alcohols

2021 ◽  
Author(s):  
Xuan Zhang ◽  
Yongtao Wang ◽  
Jia Yao ◽  
Haoran Li ◽  
Kenji Mochizuki
Keyword(s):  
Force Field ◽  
Primary Alcohols ◽  
Structure Of Liquid

Millimetre-wave and infrared spectroscopy of Br13 CN: anharmonic force field of cyanogen bromide from spectroscopic data and ab initio calculations

1997 ◽  
Vol 90 (3) ◽  
pp. 495-497
Author(s):  
CLAUDIO ESPOSTI ◽  
FILIPPO TAMASSIA ◽  
CRISTINA PUZZARINI ◽  
RICCARDO TARRONI ◽  
ZDENEK ZELINGER
Keyword(s):  
Infrared Spectroscopy ◽  
Force Field ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Spectroscopic Data ◽  
Cyanogen Bromide ◽  
Millimetre Wave ◽  
Anharmonic Force

Molecular force field evaluation by empirical constraints

1976 ◽  
Vol 73 ◽  
pp. 1051-1057
Author(s):  
Sadao Isotani ◽  
Alain J.-P. Alix
Keyword(s):  
Force Field ◽  
Field Evaluation ◽  
Molecular Force ◽  
Molecular Force Field

EXAFS AND XANES STUDIES ON THE STRUCTURE OF LIQUID Rb-RbBr SYSTEMS

1985 ◽  
Vol 46 (C9) ◽  
pp. C9-107-C9-111
Author(s):  
J. F. Jal ◽  
J. Dupuy ◽  
A. Sadoc
Keyword(s):  
Structure Of Liquid

Structure of liquid crystals

1987 ◽  
Vol 152 (8) ◽  
pp. 691
Author(s):  
B.I. Ostrovskii
Keyword(s):  
Liquid Crystals ◽  
Structure Of Liquid

Dependence of hygroscopicity of coatings of low-hydrogen electrodes on composition and structure of liquid glass

2019 ◽  
Vol 2019 (1) ◽  
pp. 29-39
Author(s):  
A.E. Marchenko ◽  
◽  
V.V. Trachevsky ◽  
N.V. Skorina ◽  
◽  
...  
Keyword(s):  
Liquid Glass ◽  
Composition And Structure ◽  
Structure Of Liquid

Optimization of a New Reactive Force Field for Silver - Based Materials

2020 ◽  
Author(s):  
Clément Dulong ◽  
Bruno Madebène ◽  
Susanna Monti ◽  
Johannes Richardi
Keyword(s):  
Force Field ◽  
Self Assembled Monolayers ◽  
The Novel ◽  
Reactive Force ◽  
Reactive Force Field ◽  
Energetic Properties ◽  
Extended Training ◽  
Geometrical Features ◽  
Assembled Monolayers ◽  
Gold Thiolate

<div><div><div><p>A new reactive force field based on the ReaxFF formalism is effectively parametrized against an extended training set of quantum chemistry data (containing more than 120 different structures) to describe accurately silver- and silver-thiolate systems. The results obtained with this novel representation demonstrate that the novel ReaxFF paradigm is a powerful methodology to reproduce more appropriately average geometric and energetic properties of metal clusters and slabs when compared to the earlier ReaxFF parametrizations dealing with silver and gold. ReaxFF cannot describe adequately specific geometrical features such as the observed shorter distances between the under-coordinated atoms at the cluster edges. Geometric and energetic properties of thiolates adsorbed on a silver Ag20 pyramid are correctly represented by the new ReaxFF and compared with results for gold. The simulation of self-assembled monolayers of thiolates on a silver (111) surface does not indicate the formation of staples in contrast to the results for gold-thiolate systems.</p></div></div></div>

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