scholarly journals Coulomb Interactions between Disordered Charge Distributions

2014 ◽  
pp. 367-380
Author(s):  
David Dean ◽  
Ali Naji ◽  
Ronald Horgan ◽  
Jalal Sarabadani ◽  
Rudolf Podgornik
Keyword(s):  
Coulomb Interactions ◽  
Charge Distributions

Charge distributions and chemical effects. XIX. Analysis of 'bonded' and 'non-bonded' energy contributions in saturated hydrocarbons

1979 ◽  
Vol 57 (14) ◽  
pp. 1772-1778 ◽  
Author(s):  
Sándor Fliszár ◽  
Marie-Thérèse Béraldin
Keyword(s):  
Structural Changes ◽  
Structural Features ◽  
Chemical Bonds ◽  
Coulomb Interactions ◽  
Structural Effects ◽  
Saturated Hydrocarbons ◽  
Polycyclic Hydrocarbons ◽  
Charge Distributions ◽  
Chemical Effects ◽  
Prime Factors

Total Coulomb interactions between non-bonded atoms behave in general in a 'quasi-additive' fashion, not only in simple linear and branched paraffins, but also in polycyclic hydrocarbons constructed from chair and boat cyclohexane rings. Because of their relative insensitivity to structural features, they cannot be regarded as being the leading terms in the explanation of energetic effects related to structural changes. The prime factors governing molecular stabilities, as well as the explanation of the structural effects which are at their origin, are found in the behavior of the charge dependent energy contributions associated with bonded atoms, i.e., in the chemical bonds themselves.

201. Electrostatic Charge Distributions on Airborne Microorganisms

2000 ◽  
Author(s):  
G. Mainelis ◽  
K. Willeke ◽  
S. Grinshpun ◽  
T. Reponen ◽  
S. Trakumas ◽  
...  
Keyword(s):  
Electrostatic Charge ◽  
Airborne Microorganisms ◽  
Charge Distributions

Theoretical Computations on the Pyrolysis of Alkyl (dithio)acetates

2020 ◽  
Vol 17 (3) ◽  
pp. 224-233
Author(s):  
Xun Zhu ◽  
Chen Jian ◽  
Xiuqin Zhou ◽  
Abdullah M. Asiri ◽  
Khalid A. Alamry ◽  
...  
Keyword(s):  
Transition States ◽  
Membered Ring ◽  
Pyrolysis Process ◽  
Alkyl Esters ◽  
Charge Distributions ◽  
Theoretical Analyses

The pyrolysis of methyl alkyl esters I to III and dithioesters IV to VI were theoretically calculated. All possible pyrolysis paths were considered. Both esters and dithioesters presented three potential paths via six-, four- and five-membered ring transition states, respectively. The calculation processes were calculated using MP2/6-31G(d) set. In-depth theoretical analyses were also presented, including NBO related analyses, synchronicities, and charge distributions, to reveal the detailed pyrolysis process.

Comparison of non-empirical and semiempirical SCF MO calculations of non-substituted dihydropyridines

1981 ◽  
Vol 46 (9) ◽  
pp. 2068-2075 ◽  
Author(s):  
Stanislav Böhm ◽  
Josef Kuthan
Keyword(s):  
Ab Initio ◽  
Mo Calculations ◽  
Charge Distributions ◽  
Characteristic Features

Results of ab initio MO calculations of the dihydropyridine molecules I-V are confronted with analogous CNDO/2 and MINDO/3 calculations. The molecular energies calculated by means of the 4-31 G base predict the 6pi-electron isomers I and II to be the most stable dihydropyridine forms in contrast to the STO-3G and CNDO/2 data preferring the 4pi-electron isomers III-V. The charge distributions calculated non-empirically and semiempirically show different characteristic features.

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