scholarly journals van der Waals Potential: An Important Complement to Molecular Electrostatic Potential in Studying Intermolecular Interactions

2020 ◽  
Author(s):  
Tian Lu ◽  
Qinxue Chen
Keyword(s):  
Electrostatic Potential ◽  
Molecular Electrostatic Potential ◽  
Visual Analysis ◽  
Weak Interactions ◽  
Van Der Waals ◽  
Dynamics Simulation ◽  
Practical Implementation ◽  
Spatial Distribution Function ◽  
Definition Of

Electrostatic and van der Waals (vdW) interactions are two major components of intermolecular weak interactions. Electrostatic potential has been a very popular function in revealing electrostatic interaction between the system under study and other species, while the role of vdW potential is less recognized and has long been ignored. In this paper, we explicitly present definition of vdW potential, describe its practical implementation, and demonstrate its important value by visual analysis and comparing it with spatial distribution function obtained via molecular dynamics simulation. We hope this work can arouse researchers' attention to van der Waals potential and promote its application in practical studies of weak interaction. Calculation, visualization and quantitative analysis of the vdW potential have been supported by our freely available code Multiwfn (http://sobereva.com/multiwfn).

scholarly journals Van Der Waals Potential: An Important Complement to Molecular Electrostatic Potential in Studying Intermolecular Interactions

2020 ◽  
Author(s):  
Tian Lu ◽  
Qinxue Chen
Keyword(s):  
Electrostatic Potential ◽  
Molecular Electrostatic Potential ◽  
Visual Analysis ◽  
Weak Interactions ◽  
Van Der Waals ◽  
Dynamics Simulation ◽  
Practical Implementation ◽  
Spatial Distribution Function ◽  
Definition Of

Electrostatic and van der Waals (vdW) interactions are two major components of intermolecular weak interactions. Electrostatic potential has been a very popular function in revealing electrostatic interaction between the system under study and other species, while the role of vdW potential is less recognized and has long been ignored. In this paper, we explicitly present definition of vdW potential, describe its practical implementation, and demonstrate its important value by visual analysis and comparing it with spatial distribution function obtained via molecular dynamics simulation. We hope this work can arouse researchers' attention to van der Waals potential and promote its application in practical studies of weak interaction. Calculation, visualization and quantitative analysis of the vdW potential have been supported by our freely available code Multiwfn (http://sobereva.com/multiwfn).

scholarly journals van der Waals Potential: An Important Complement to Molecular Electrostatic Potential in Studying Intermolecular Interactions

2020 ◽  
Author(s):  
Tian Lu ◽  
Qinxue Chen
Keyword(s):  
Electrostatic Potential ◽  
Molecular Electrostatic Potential ◽  
Visual Analysis ◽  
Weak Interactions ◽  
Van Der Waals ◽  
Dynamics Simulation ◽  
Practical Implementation ◽  
Spatial Distribution Function ◽  
Definition Of

Electrostatic and van der Waals (vdW) interactions are two major components of intermolecular weak interactions. Electrostatic potential has been a very popular function in revealing electrostatic interaction between the system under study and other species, while the role of vdW potential is less recognized and has long been ignored. In this paper, we explicitly present definition of vdW potential, describe its practical implementation, and demonstrate its important value by visual analysis and comparing it with spatial distribution function obtained via molecular dynamics simulation. We hope this work can arouse researchers' attention to van der Waals potential and promote its application in practical studies of weak interaction. Calculation, visualization and quantitative analysis of the vdW potential have been supported by our freely available code Multiwfn (http://sobereva.com/multiwfn).

Directional Weak Intermolecular Interactions: σ-Hole Bonding

2010 ◽  
Vol 63 (12) ◽  
pp. 1598 ◽  
Author(s):  
Jane S. Murray ◽  
Kevin E. Riley ◽  
Peter Politzer ◽  
Timothy Clark
Keyword(s):  
Hydrogen Bonding ◽  
Intermolecular Interactions ◽  
Electrostatic Potential ◽  
Crystal Engineering ◽  
Molecular Electrostatic Potential ◽  
Weak Interactions ◽  
Halogen Bonding ◽  
Donor Atom ◽  
Weak Intermolecular Interactions ◽  
Special Case

The prototypical directional weak interactions, hydrogen bonding and σ-hole bonding (including the special case of halogen bonding) are reviewed in a united picture that depends on the anisotropic nature of the molecular electrostatic potential around the donor atom. Qualitative descriptions of the effects that lead to these anisotropic distributions are given and examples of the importance of σ-hole bonding in crystal engineering and biological systems are discussed.

Critical Role of Molecular Electrostatic Potential on Charge Generation in Organic Solar Cells

2018 ◽  
Vol 36 (6) ◽  
pp. 491-494 ◽  
Author(s):  
Huifeng Yao ◽  
Deping Qian ◽  
Hao Zhang ◽  
Yunpeng Qin ◽  
Bowei Xu ◽  
...  
Keyword(s):  
Solar Cells ◽  
Electrostatic Potential ◽  
Organic Solar Cells ◽  
Molecular Electrostatic Potential ◽  
Critical Role ◽  
Charge Generation

The role of the σ-holes in stability of non-bonded chalcogenide⋯benzene interactions: the ground and excited states

2018 ◽  
Vol 20 (1) ◽  
pp. 299-306 ◽  
Author(s):  
Robert Sedlak ◽  
Saltuk M. Eyrilmez ◽  
Pavel Hobza ◽  
Dana Nachtigallova
Keyword(s):  
Excited States ◽  
Electrostatic Potential ◽  
Molecular Electrostatic Potential ◽  
Electronic Excitation

Different characters of molecular electrostatic potential (MEP) in the ground and excited states of chalcogenides are responsible for changes in conformer stability of T-shape and stacked non-bonded chalcogenide–benzene complexes upon electronic excitation.

scholarly journals The concept and framework for assessing competitiveness of tourism cluster

2020 ◽  
pp. 58-68
Author(s):  
Ani Gagikovna Arakelyan ◽  
Arsen Rafikovich Simonyan
Keyword(s):  
Practical Implementation ◽  
Assessment Framework ◽  
Tourism Sector ◽  
Organizational Relations ◽  
The Subject ◽  
Definition Of ◽  
Tourism Services

The subject of this research is the economic and organizational relations regarding the formation and assessment of competitiveness of tourism cluster, as well as correlation between the level of competitiveness and various trajectories and stages of the lifecycle of tourism clusters. The object of this research is the tourism sector of economy and its separate enterprises unified by specific relations into the cluster territorial-industrial formations. The article employs the works of Russian and foreign experts in the area of economics and management of tourism sector of the economy. The scientific novelty is substantiated by gain of knowledge on the content, maintenance, assessment, and role of the economic category of “competitiveness of tourism cluster”, including the formulated definition of this concept, its components, elaboration of assessment framework and classification of the criteria of competitiveness of tourism cluster, as well as methodology for determination of lifecycle stages and trajectories in development of tourism cluster. The acquired results are of theoretical importance as a reference point for further research and possibility of practical implementation as an instrument for development management of tourism sector of the economy. The presented materials can be used in the development of tourism services online platform based on digital technologies.

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