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Understanding the NN bond cleavage and the electrostatic properties of isoniazid drug molecule via theoretical charge density study
Computational and Theoretical Chemistry
◽
10.1016/j.comptc.2011.03.015
◽
2011
◽
Vol 966
(1-3)
◽
pp. 259-264
◽
Cited By ~ 6
Author(s):
Gnanasekaran Rajalakshmi
◽
Balu Devipriya
◽
Azhagesan Renuga Parameswari
◽
Arputharaj David Stephen
◽
Poomani Kumaradhas
Keyword(s):
Charge Density
◽
Bond Cleavage
◽
Drug Molecule
◽
Electrostatic Properties
◽
Density Study
Download Full-text
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Exploring the bond topological and electrostatic properties of benzimidazole molecule via experimental and theoretical charge density study
Journal of Molecular Structure
◽
10.1016/j.molstruc.2011.01.014
◽
2011
◽
Vol 989
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◽
pp. 122-130
◽
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Author(s):
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◽
Reji Thomas
◽
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Probing the Effect of Applied Electric Field in Charge Density Distribution and Electrostatic Properties of Au Substituted Saturated Polycyclic Hydrocarbon Molecular Nanowires via Quantum Chemical and Charge Density Study
Journal of Computational and Theoretical Nanoscience
◽
10.1166/jctn.2014.3389
◽
2014
◽
Vol 11
(2)
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pp. 524-532
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Author(s):
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◽
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◽
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Applied Electric Field
◽
Quantum Chemical
◽
Polycyclic Hydrocarbon
◽
Charge Density Distribution
◽
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◽
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Insights into intermolecular interactions, electrostatic properties and the stability of C646 in the binding pocket of p300 histone acetyltransferase enzyme: a combined molecular dynamics and charge density study
Journal of Biomolecular Structure and Dynamics
◽
10.1080/07391102.2017.1384761
◽
2017
◽
Vol 36
(12)
◽
pp. 3246-3264
◽
Cited By ~ 6
Author(s):
Magudeeswaran Sivanandam
◽
Kandasamy Saravanan
◽
Poomani Kumaradhas
Keyword(s):
Molecular Dynamics
◽
Charge Density
◽
Intermolecular Interactions
◽
Histone Acetyltransferase
◽
Binding Pocket
◽
Electrostatic Properties
◽
The Stability
◽
Density Study
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Investigation of bond topological and electrostatic properties of plumbagin molecule: An experimental and theoretical charge density study
Journal of Molecular Structure
◽
10.1016/j.molstruc.2020.128714
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2020
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Vol 1220
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pp. 128714
Author(s):
Chinnasamy Kalaiarasi
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◽
Suresh Suganya
◽
George Christy
◽
Rajesh G. Gonnade
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Charge Density
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Electrostatic Properties
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Density Study
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Charge Density Distribution, Electrostatic Properties, and Impact Sensitivity of the High Energetic Molecule TNB: A Theoretical Charge Density Study
Propellants Explosives Pyrotechnics
◽
10.1002/prep.201000073
◽
2011
◽
Vol 36
(2)
◽
pp. 168-174
◽
Cited By ~ 6
Author(s):
Arputharaj David Stephen
◽
Poomani Kumaradhas
◽
Rajesh B. Pawar
Keyword(s):
Density Distribution
◽
Charge Density
◽
Impact Sensitivity
◽
Charge Density Distribution
◽
Electrostatic Properties
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Density Study
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Experimental Charge Density Study of a Silylone
Angewandte Chemie International Edition
◽
10.1002/anie.201308609
◽
2014
◽
Vol 53
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◽
pp. 2766-2770
◽
Cited By ~ 68
Author(s):
Benedikt Niepötter
◽
Regine Herbst-Irmer
◽
Daniel Kratzert
◽
Prinson P. Samuel
◽
Kartik Chandra Mondal
◽
...
Keyword(s):
Charge Density
◽
Density Study
◽
Experimental Charge Density
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Understanding Hygroscopicity of Theophylline via a Novel Cocrystal Polymorph: A Charge Density Study
The Journal of Physical Chemistry A
◽
10.1021/acs.jpca.0c09536
◽
2021
◽
Author(s):
Stephen A. Stanton
◽
Jonathan J. Du
◽
Felcia Lai
◽
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◽
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Charge Density
◽
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◽
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Bond characterization of trans-4,4′-azo-1,2,4-triazole: a combined experimental and theoretical charge density study
Acta Crystallographica Section A Foundations of Crystallography
◽
10.1107/s0108767311087083
◽
2011
◽
Vol 67
(a1)
◽
pp. C510-C510
Author(s):
W. -C. Chung
◽
L. -C. Wu
◽
Y. Wang
◽
G. -H. Lee
◽
C. -C. Wang
Keyword(s):
Charge Density
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Density Study
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Simultaneous variation of multipole parameters and Gram–Charlier coefficients in a charge-density study of tetrafluoroterephthalonitrile based on X-ray and neutron data
Acta Crystallographica Section A Foundations of Crystallography
◽
10.1107/s0108767303018713
◽
2003
◽
Vol 59
(6)
◽
pp. 540-550
◽
Cited By ~ 23
Author(s):
Henning Osholm Sørensen
◽
Robert F. Stewart
◽
Garry J. McIntyre
◽
Sine Larsen
Keyword(s):
Charge Density
◽
Neutron Data
◽
X Ray
◽
A Charge
◽
Density Study
◽
Simultaneous Variation
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An experimental charge density study of aliphatic dicarboxylic acids
Journal of Molecular Structure
◽
10.1016/s0022-2860(99)00293-8
◽
2000
◽
Vol 521
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◽
pp. 97-106
◽
Cited By ~ 53
Author(s):
R. Srinivasa Gopalan
◽
P. Kumaradhas
◽
G.U. Kulkarni
◽
C.N.R. Rao
Keyword(s):
Charge Density
◽
Dicarboxylic Acids
◽
Aliphatic Dicarboxylic Acids
◽
Density Study
◽
Experimental Charge Density
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