The complementary roles of molecular surface electrostatic potentials and average local ionization energies with respect to electrophilic processes

Peter Politzer; Jane S. Murray; Monica C. Concha

doi:10.1002/qua.10109

The complementary roles of molecular surface electrostatic potentials and average local ionization energies with respect to electrophilic processes

International Journal of Quantum Chemistry ◽

10.1002/qua.10109 ◽

2002 ◽

Vol 88 (1) ◽

pp. 19-27 ◽

Cited By ~ 108

Author(s):

Peter Politzer ◽

Jane S. Murray ◽

Monica C. Concha

Keyword(s):

Electrostatic Potentials ◽

Molecular Surface ◽

Ionization Energies ◽

Surface Electrostatic Potentials ◽

Average Local Ionization Energies

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Molecular surface electrostatic potentials and local ionization energies of Group V-VII hydrides and their anions: Relationships for aqueous and gas-phase acidities

International Journal of Quantum Chemistry ◽

10.1002/qua.560480202 ◽

1993 ◽

Vol 48 (2) ◽

pp. 73-88 ◽

Cited By ~ 119

Author(s):

Tore Brinck ◽

Jane S. Murray ◽

Peter Politzer

Keyword(s):

Gas Phase ◽

Electrostatic Potentials ◽

Molecular Surface ◽

Group V ◽

Ionization Energies ◽

Surface Electrostatic Potentials

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Computational characterization of nucleotide bases: Molecular surface electrostatic potentials and local ionization energies, and local polarization energies

International Journal of Quantum Chemistry ◽

10.1002/qua.1215 ◽

2001 ◽

Vol 83 (3-4) ◽

pp. 245-254 ◽

Cited By ~ 44

Author(s):

Jane S. Murray ◽

Zenaida Peralta-Inga ◽

Peter Politzer ◽

Kaushalya Ekanayake ◽

Pierre LeBreton

Keyword(s):

Electrostatic Potentials ◽

Molecular Surface ◽

Ionization Energies ◽

Surface Electrostatic Potentials ◽

Local Polarization ◽

Nucleotide Bases

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A comparative study on carbon, boron-nitride, boron-phosphide and silicon-carbide nanotubes based on surface electrostatic potentials and average local ionization energies

Journal of Molecular Modeling ◽

10.1007/s00894-013-1787-y ◽

2013 ◽

Vol 19 (6) ◽

pp. 2375-2382 ◽

Cited By ~ 36

Author(s):

Mehdi D. Esrafili ◽

Hadi Behzadi

Keyword(s):

Silicon Carbide ◽

Boron Nitride ◽

Comparative Study ◽

Electrostatic Potentials ◽

Ionization Energies ◽

Boron Phosphide ◽

Silicon Carbide Nanotubes ◽

Surface Electrostatic Potentials ◽

Average Local Ionization Energies

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Molecular surface electrostatic potentials of anticonvulsant drugs

International Journal of Quantum Chemistry ◽

10.1002/(sici)1097-461x(1998)70:6<1137::aid-qua3>3.0.co;2-0 ◽

1998 ◽

Vol 70 (6) ◽

pp. 1137-1143 ◽

Cited By ~ 12

Author(s):

Jane S. Murray ◽

Fakher Abu-Awwad ◽

Peter Politzer ◽

Leslie C. Wilson ◽

Allan S. Troupin ◽

...

Keyword(s):

Electrostatic Potentials ◽

Anticonvulsant Drugs ◽

Molecular Surface ◽

Surface Electrostatic Potentials

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Computational prediction of condensed phase properties from statistical characterization of molecular surface electrostatic potentials

Fluid Phase Equilibria ◽

10.1016/s0378-3812(01)00463-0 ◽

2001 ◽

Vol 185 (1-2) ◽

pp. 129-137 ◽

Cited By ~ 64

Author(s):

Peter Politzer ◽

Jane S. Murray

Keyword(s):

Condensed Phase ◽

Computational Prediction ◽

Electrostatic Potentials ◽

Molecular Surface ◽

Statistical Characterization ◽

Surface Electrostatic Potentials ◽

Phase Properties

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Relationships between impact sensitivities and molecular surface electrostatic potentials of nitroaromatic and nitroheterocyclic molecules

Molecular Physics ◽

10.1080/00268979500100891 ◽

1995 ◽

Vol 85 (1) ◽

pp. 1-8 ◽

Cited By ~ 112

Author(s):

Jane S. Murray ◽

Pat Lane ◽

Peter Politzer

Keyword(s):

Electrostatic Potentials ◽

Molecular Surface ◽

Surface Electrostatic Potentials ◽

Impact Sensitivities

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Molecular surface electrostatic potentials as guides to Si-O-N angle contraction: tunable σ-holes

Journal of Molecular Modeling ◽

10.1007/s00894-010-0836-z ◽

2010 ◽

Vol 17 (9) ◽

pp. 2151-2157 ◽

Cited By ~ 22

Author(s):

Jane S. Murray ◽

Monica C. Concha ◽

Peter Politzer

Keyword(s):

Electrostatic Potentials ◽

Molecular Surface ◽

Surface Electrostatic Potentials

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Computational Prediction of Antibody Binding Sites on Tetracycline Antibiotics: Electrostatic Potentials and Average Local Ionization Energies on Molecular Surfaces

The Journal of Physical Chemistry A ◽

10.1021/jp8089165 ◽

2009 ◽

Vol 113 (4) ◽

pp. 756-766 ◽

Cited By ~ 16

Author(s):

Pankaj Kulshrestha ◽

N. Sukumar ◽

Jane S. Murray ◽

Rossman F. Giese ◽

Troy D. Wood

Keyword(s):

Binding Sites ◽

Computational Prediction ◽

Antibody Binding ◽

Electrostatic Potentials ◽

Tetracycline Antibiotics ◽

Ionization Energies ◽

Molecular Surfaces ◽

Average Local Ionization Energies

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A new approach of drug design based on the determination of a minimum set of common parameters in terms of molecular surface electrostatic potentials for compounds with the same therapeutic activities: case of neuroactive agents

Journal of Molecular Graphics ◽

10.1016/0263-7855(86)80058-3 ◽

1986 ◽

Vol 4 (4) ◽

pp. 228-229

Author(s):

G Pepe

Keyword(s):

Drug Design ◽

Electrostatic Potentials ◽

Molecular Surface ◽

New Approach ◽

Surface Electrostatic Potentials ◽

Therapeutic Activities

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Molecular surface electrostatic potentials in relation to noncovalent interactions in biological systems

International Journal of Quantum Chemistry ◽

10.1002/qua.1706 ◽

2001 ◽

Vol 85 (6) ◽

pp. 676-684 ◽

Cited By ~ 158

Author(s):

Peter Politzer ◽

Jane S. Murray ◽

Zenaida Peralta-Inga

Keyword(s):

Noncovalent Interactions ◽

Biological Systems ◽

Electrostatic Potentials ◽

Molecular Surface ◽

Surface Electrostatic Potentials

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