The Calculation, Representation and Analysis of Molecular Fields

1994 ◽  
pp. 266-304 ◽  
Author(s):  
P. W. Finn
Keyword(s):  
Molecular Fields

scholarly journals On the determination of molecular fields. —II. From the equation of state of a gas

1924 ◽  
Vol 106 (738) ◽  
pp. 463-477 ◽  
Keyword(s):  
Equation Of State ◽  
Molecular Model ◽  
Virial Coefficients ◽  
Preceding Paper ◽  
Molecular Field ◽  
Inverse Power ◽  
Theoretical Expression ◽  
Inverse Power Law ◽  
Special Cases ◽  
Molecular Fields

The investigation of a preceding paper has shown that the temperature variation of viscosity, as determined experimentally, can be satisfactorily explained in many gases on the assumption that the repulsive and attractive parts of the molecular field are each according to an inverse power of the distance. In some cases, in argon, for example, it was further shown that the experimental facts can be explained by more than one molecular model, from which we inferred that viscosity results alone are insufficient to determine precisely the nature of molecular fields. The object of the present paper is to ascertain whether a molecular model of the same type will also explain available experimental data concerning the equation of state of a gas, and if so, whether the results so obtained, when taken in conjunction with those obtained from viscosity, will definitely fix the molecular field. Such an investigation is made possible by the elaborate analysis by Kamerlingh Onnes of the observational material. He has expressed the results in the form of an empirical equation of state of the type pv = A + B/ v + C/ v 2 + D/ v 4 + E/ v 6 + F/ v 8 , where the coefficients A ... F, called by him virial coefficients , are determined as functions of the temperature to fit the observations. Now it is possible by various methods to obtain a theoretical expression for B as a function of the temperature and a strict comparison can then be made between theory and experiment. Unfortunately the solution for B, although applicable to any molecular model of spherical symmetry, is purely formal and contains an integral which can be evaluated only in special cases. This has been done up to now for only two simple models, viz., a van der Waals molecule, and a molecule repelling according to an inverse power law (without attraction), but it is shown in this paper that it can also be evaluated in the case of the model, which was successful in explaining viscosity results. As the two other models just mentioned are particular cases of this, the appropriate formulæ for B are easily deduced from the general one given here.

Nonlinear and quantum optics of atomic and molecular fields

2005 ◽  
pp. 139-214 ◽  
Author(s):  
Chris P. Search ◽  
Pierre Meystre
Keyword(s):  
Quantum Optics ◽  
Molecular Fields

scholarly journals 3D QSAR based on conceptual DFT molecular fields: Antituberculotic activity

2010 ◽  
Vol 943 (1-3) ◽  
pp. 83-89 ◽  
Author(s):  
Sofie Van Damme ◽  
Patrick Bultinck
Keyword(s):  
3D Qsar ◽  
Conceptual Dft ◽  
Molecular Fields

Hyperfine fields and molecular fields in metals

1974 ◽  
Vol 14 (8) ◽  
pp. 795-798 ◽  
Author(s):  
I. Vincze ◽  
I.A. Campbell
Keyword(s):  
Hyperfine Fields ◽  
Molecular Fields

The Effect of Molecular Fields, Lattice Spacing and Analysis Options on CoMFA Predictive Ability

2009 ◽  
Vol 28 (6-7) ◽  
pp. 637-644 ◽  
Author(s):  
Ruchi R. Mittal ◽  
Ross A. McKinnon ◽  
Michael J. Sorich
Keyword(s):  
Lattice Spacing ◽  
Predictive Ability ◽  
Molecular Fields

Generalized Molecular Fields

1969 ◽  
Vol 178 (1) ◽  
pp. 403-412 ◽  
Author(s):  
James S. Marsh
Keyword(s):  
Molecular Fields

Continuous indicator fields: a novel universal type of molecular fields

2014 ◽  
Vol 29 (3) ◽  
pp. 233-247 ◽  
Author(s):  
Gleb V. Sitnikov ◽  
Nelly I. Zhokhova ◽  
Yury A. Ustynyuk ◽  
Alexandre Varnek ◽  
Igor I. Baskin
Keyword(s):  
Molecular Fields

scholarly journals Molecular-Field-Based Three-Dimensional Similarity Studies on Quinoline-Based CNS Active Agents

2011 ◽  
Vol 2011 ◽  
pp. 1-5
Author(s):  
Alka Bali
Keyword(s):  
Atypical Antipsychotics ◽  
Van Der Waals ◽  
Three Dimensional ◽  
Molecular Field ◽  
Extended Chain ◽  
Local Extrema ◽  
Cns Activity ◽  
Molecular Fields ◽  
Chain Compounds ◽  
3D Similarity

A series of quinoline-based agents with CNS activity have been analyzed for their three-dimensional similarity with respect to a set of standard atypical antipsychotics. The method aligns the molecules based on their molecular fields represented as local extrema of electrostatic, van der Waals, and hydrophobic potentials of the molecule termed “field points.” The compounds in the series were found to demonstrate relatively lesser 3D similarity to the dibenzodiazepine derivative clozapine. Similarity values were higher with respect to extended chain compounds ketanserin, ziprasidone, and risperidone. The results obtained were found to agree with the physicochemical similarity of the compounds reported earlier.

Synthetic biology in various cellular and molecular fields: applications, limitations, and perspective

2020 ◽  
Vol 47 (8) ◽  
pp. 6207-6216
Author(s):  
Mohsen Safaei ◽  
Gholam-Reza Mobini ◽  
Ardavan Abiri ◽  
Ali Shojaeian
Keyword(s):  
Synthetic Biology ◽  
Molecular Fields
Sign in / Sign up

Export Citation Format

Share Document