Theoretical Derivation of Heuristic Molecular Lipophilicity Potential:  A Quantum Chemical Description for Molecular Solvation

2005 ◽  
Vol 45 (2) ◽  
pp. 347-353 ◽  
Author(s):  
Qishi Du ◽  
Peng-Jun Liu ◽  
Paul G. Mezey
Keyword(s):  
Quantum Chemical ◽  
Theoretical Derivation ◽  
Lipophilicity Potential ◽  
Chemical Description ◽  
Molecular Lipophilicity Potential

Quantum-chemical description of the prototropic tautomerism of pyrimidine bases

2009 ◽  
Vol 45 (6) ◽  
pp. 680-684 ◽  
Author(s):  
J. A. Kereselidze ◽  
Z. V. Pachulia ◽  
T. Sh. Zarqua
Keyword(s):  
Quantum Chemical ◽  
Prototropic Tautomerism ◽  
Pyrimidine Bases ◽  
Chemical Description

Quantum chemical description of formaldehyde (HCHO), acetaldehyde (CH3CHO) and propanal (CH3CH2CHO) pollutants adsorption behaviors onto the bowl-shaped B36 nanosheet

Adsorption ◽  
2017 ◽  
Vol 23 (7-8) ◽  
pp. 1041-1053 ◽  
Author(s):  
Zeynab Mohsenpour ◽  
Ehsan Shakerzadeh ◽  
Morteza Zare
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Quantum Chemical ◽  
Adsorption Behaviors ◽  
Chemical Description

Simplified embedding schemes for the quantum-chemical description of neutral and charged point defects in SiO2 and related dielectrics

2000 ◽  
Vol 113 (23) ◽  
pp. 10744-10752 ◽  
Author(s):  
Davide Erbetta ◽  
Davide Ricci ◽  
Gianfranco Pacchioni
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Point Defects ◽  
Quantum Chemical ◽  
Charged Point ◽  
Chemical Description

The conformation-dependent lipophilicity of morphine glucuronides as calculated from their molecular lipophilicity potential

1994 ◽  
Vol 4 (5) ◽  
pp. 737-742 ◽  
Author(s):  
Patrick Gaillard ◽  
Carrupt Pierre-Alain ◽  
Bernand Testa
Keyword(s):  
Lipophilicity Potential ◽  
Molecular Lipophilicity Potential

Methodological aspects of the quantum-chemical description of interface dipoles at tetrathiafulvalene/tetracyanoquinodimethane interfaces

2012 ◽  
Vol 137 (17) ◽  
pp. 174708 ◽  
Author(s):  
T. Van Regemorter ◽  
M. Guillaume ◽  
A. Fuchs ◽  
C. Lennartz ◽  
V. Geskin ◽  
...  
Keyword(s):  
Quantum Chemical ◽  
Methodological Aspects ◽  
Chemical Description

ChemInform Abstract: Synthesis and Molecular Lipophilicity Potential Profiles of 1-((3- Methylphenyl)piperazin-1-yl)-3-(thio(4-acetamido)phenyl)propane: A Potential Hypotensive Agent.

ChemInform ◽  
2010 ◽  
Vol 22 (45) ◽  
pp. no-no
Author(s):  
J. RAO ◽  
R. C. SRIMAL ◽  
E. AUDRY ◽  
A. CARPY ◽  
A. K. SAXENA
Keyword(s):  
Hypotensive Agent ◽  
Lipophilicity Potential ◽  
Molecular Lipophilicity Potential

Supercomputer technologies for structural-kinetic study of mechanisms of enzyme catalysis: A quantum-chemical description of aspartoacylase catalysis

2017 ◽  
Vol 474 (2) ◽  
pp. 89-92 ◽  
Author(s):  
S. D. Varfolomeev ◽  
E. D. Kots ◽  
M. G. Khrenova ◽  
S. V. Lushchekina ◽  
A. V. Nemukhin
Keyword(s):  
Kinetic Study ◽  
Quantum Chemical ◽  
Enzyme Catalysis ◽  
Supercomputer Technologies ◽  
Chemical Description

Quantum-Chemical Description of the Thermodynamic Characteristics of Clusterization of Melamine-type Amphiphiles at the Air/Water Interface

2009 ◽  
Vol 113 (40) ◽  
pp. 13235-13248 ◽  
Author(s):  
Yu. B. Vysotsky ◽  
A. A. Shved ◽  
E. A. Belyaeva ◽  
E. V. Aksenenko ◽  
V. B. Fainerman ◽  
...  
Keyword(s):  
Quantum Chemical ◽  
Thermodynamic Characteristics ◽  
Water Interface ◽  
Air Water Interface ◽  
Chemical Description
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