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.

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

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).

Molecular electrostatic potential on the proton-donating atom as a theoretical descriptor of excited state acidity

2018 ◽  
Vol 20 (6) ◽  
pp. 4351-4359 ◽  
Author(s):  
Yu-Fu Wang ◽  
Yuan-Chung Cheng
Keyword(s):  
Excited State ◽  
Excited States ◽  
Electrostatic Potential ◽  
Molecular Electrostatic Potential

Organic photoacids with enhanced acidities in the excited states have received much attention both experimentally and theoretically because of their applications in nanotechnology and chemistry.

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