molecular calculation
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scholarly journals A Novel Method for Calculation of Molecular Energies and Charge Distributions by Thermodynamic Formalization

2019 ◽  
Vol 9 (1) ◽  
Author(s):  
TongIl Kim ◽  
ChungIl Ri ◽  
HakSung Yun ◽  
RyongNam An ◽  
GwangBok Han ◽  
...  
Keyword(s):  
Charge Distribution ◽  
Ground State ◽  
Chemical Potential ◽  
Variational Equation ◽  
Atomic Charge ◽  
Electron Systems ◽  
New Approach ◽  
Molecular Calculation ◽  
Novel Method ◽  
Multi Phase

AbstractThe paper describes a new approach to the thermodynamic formalization for calculation of molecular energy and charge distribution in ground state by means of the variational equation of DFT. In order to thermodynamically formalize the molecular calculation, the pseudo chemical potential (PCP) is conceptualized, where a molecule is broken into multi-phase(atom) one-component(electron) systems and the energy of system is represented as PCP. Calculation of the molecular energy and atomic charge by PCP is put forward, thereafter the approach is proved to be valid and its efficiency (accuracy and calculation speed) is verified.

Effect of interlayer cations on exfoliating 2D montmorillonite nanosheets with high aspect ratio: From experiment to molecular calculation

2019 ◽  
Vol 45 (14) ◽  
pp. 17054-17063 ◽  
Author(s):  
Haoyu Bai ◽  
Yunliang Zhao ◽  
Wei Wang ◽  
Tingting Zhang ◽  
Hao Yi ◽  
...  
Keyword(s):  
Aspect Ratio ◽  
High Aspect Ratio ◽  
Interlayer Cations ◽  
Molecular Calculation

Molecular Calculation of the Critical Parameters of Classical Helium

2019 ◽  
Vol 65 (3) ◽  
pp. 1028-1037 ◽  
Author(s):  
Richard A. Messerly ◽  
Navneeth Gokul ◽  
Andrew J. Schultz ◽  
David A. Kofke ◽  
Allan H. Harvey
Keyword(s):  
Critical Parameters ◽  
Molecular Calculation

An Isotropic Empirical Intermolecular Potential for Solid H 2 and D 2 : A Classical Molecular Calculation

2017 ◽  
Vol 34 (12) ◽  
pp. 123401
Author(s):  
Li Yang ◽  
Hui Liu ◽  
Hui-Ling Zhou ◽  
Qing-Qiang Sun ◽  
Shu-Ming Peng ◽  
...  
Keyword(s):  
Intermolecular Potential ◽  
Molecular Calculation

Rhodomentones A and B, novel meroterpenoids with unique NMR characteristics from Rhodomyrtus tomentosa

2016 ◽  
Vol 14 (30) ◽  
pp. 7354-7360 ◽  
Author(s):  
Hong-Xin Liu ◽  
Kai Chen ◽  
Yao Yuan ◽  
Zhi-Fang Xu ◽  
Hai-Bo Tan ◽  
...  
Keyword(s):  
Total Synthesis ◽  
Single Crystal ◽  
Chemical Transformation ◽  
Spectroscopic Analysis ◽  
X Ray Diffraction ◽  
X Ray ◽  
Molecular Calculation ◽  
Rhodomyrtus Tomentosa

Two novel meroterpenoids were isolated from Rhodomyrtus tomentosa. Their structures with unique NMR characteristics were determined by extensive spectroscopic analysis, single-crystal X-ray diffraction, quantum molecular calculation, chemical transformation as well as total synthesis.

Molecular calculation of charge transfer cross sections in C4++H collisions

1999 ◽  
Vol 32 (23) ◽  
pp. L673-L679 ◽  
Author(s):  
L F Errea ◽  
J D Gorfinkiel ◽  
C Harel ◽  
H Jouin ◽  
A Macías ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Cross Sections ◽  
Molecular Calculation
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