Ab initio studies on the molecular electrostatic potential of C50

Dong-Lai Wang; Hong-Tao Shen; Hui-Min Gu; Yu-Chun Zhai

doi:10.1016/j.theochem.2006.08.025

Ab initio studies on the molecular electrostatic potential of C50

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2006.08.025 ◽

2006 ◽

Vol 776 (1-3) ◽

pp. 47-51 ◽

Cited By ~ 17

Author(s):

Dong-Lai Wang ◽

Hong-Tao Shen ◽

Hui-Min Gu ◽

Yu-Chun Zhai

Keyword(s):

Ab Initio ◽

Electrostatic Potential ◽

Molecular Electrostatic Potential

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Near ab initio quality molecular electrostatic potential maps using hybridization displacement charges at PM3 level and effects of geometrical changes in amino groups

International Journal of Quantum Chemistry ◽

10.1002/qua.1045 ◽

2001 ◽

Vol 82 (6) ◽

pp. 299-312 ◽

Cited By ~ 8

Author(s):

A. K. Singh ◽

P. S. Kushwaha ◽

P. C. Mishra

Keyword(s):

Ab Initio ◽

Electrostatic Potential ◽

Molecular Electrostatic Potential ◽

Amino Groups ◽

Molecular Electrostatic Potential Maps

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Ab initio calculations on large molecules using molecular fragments: Comparison of charge distribution and molecular electrostatic potential for ethyl chlorophyllide a and related molecules

International Journal of Quantum Chemistry ◽

10.1002/qua.560100716 ◽

2009 ◽

Vol 10 (S3) ◽

pp. 119-133 ◽

Cited By ~ 2

Author(s):

Tetsuro Oie ◽

Gerald M. Maggiora ◽

Ralph E. Christoffersen

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Charge Distribution ◽

Electrostatic Potential ◽

Molecular Electrostatic Potential ◽

Molecular Fragments ◽

Large Molecules

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Relationships between the activity of some H2-receptor agonists of histamine and their ab initio molecular electrostatic potential (MEP) and electron density comparison coefficients

European Journal of Medicinal Chemistry ◽

10.1016/0223-5234(88)90160-2 ◽

1988 ◽

Vol 23 (1) ◽

pp. 7-10 ◽

Cited By ~ 27

Author(s):

F.J Luque ◽

F Sanz ◽

F Illas ◽

R Pouplana ◽

Y.G Smeyers

Keyword(s):

Ab Initio ◽

Electron Density ◽

Electrostatic Potential ◽

Molecular Electrostatic Potential ◽

H2 Receptor ◽

Receptor Agonists

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Molecular Electrostatic Potential as Reactivity Index in Hydrogen Bonding: Ab Initio Molecular Orbital Study of Complexes of Nitrile and Carbonyl Compounds with Hydrogen Fluoride†

The Journal of Physical Chemistry A ◽

10.1021/jp984313g ◽

1999 ◽

Vol 103 (34) ◽

pp. 6793-6799 ◽

Cited By ~ 74

Author(s):

Boris Galabov ◽

Petia Bobadova-Parvanova

Keyword(s):

Hydrogen Bonding ◽

Ab Initio ◽

Molecular Orbital ◽

Hydrogen Fluoride ◽

Electrostatic Potential ◽

Carbonyl Compounds ◽

Molecular Electrostatic Potential ◽

Reactivity Index ◽

Molecular Orbital Study ◽

Orbital Study

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Molecular electrostatic potential maps of the anti-cancer drugs daunomycin and adriamycin: an ab initio theoretical study

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(03)00472-x ◽

2003 ◽

Vol 636 (1-3) ◽

pp. 149-156 ◽

Cited By ~ 8

Author(s):

P.S. Kushwaha ◽

P.C. Mishra

Keyword(s):

Ab Initio ◽

Electrostatic Potential ◽

Molecular Electrostatic Potential ◽

Theoretical Study ◽

Cancer Drugs ◽

Anti Cancer ◽

Molecular Electrostatic Potential Maps

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Ab initio study of the molecular electrostatic potential of monocyclic and bicyclic azines

Journal of Molecular Structure THEOCHEM ◽

10.1016/0166-1280(94)80111-8 ◽

1994 ◽

Vol 307 ◽

pp. 1-8 ◽

Cited By ~ 1

Author(s):

Humberto J. Soscun M ◽

Yosslen Aray ◽

Juan Murgich ◽

Alan Hinchliffe

Keyword(s):

Ab Initio ◽

Electrostatic Potential ◽

Molecular Electrostatic Potential ◽

Ab Initio Study

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An ab initio study of excited state molecular electrostatic potential maps and other related properties of 5-fluorouracil: a comparative study with uracil

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(00)00584-4 ◽

2001 ◽

Vol 535 (1-3) ◽

pp. 269-277 ◽

Cited By ~ 8

Author(s):

M.K. Shukla ◽

A. Kumar ◽

P.C. Mishra

Keyword(s):

Excited State ◽

Comparative Study ◽

Ab Initio ◽

Electrostatic Potential ◽

Molecular Electrostatic Potential ◽

Ab Initio Study ◽

Molecular Electrostatic Potential Maps

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Active sites of Pt surfaces from ab initio cluster model molecular electrostatic potential maps

Electrochimica Acta ◽

10.1016/0013-4686(96)00057-6 ◽

1996 ◽

Vol 41 (14) ◽

pp. 2275-2283 ◽

Cited By ~ 10

Author(s):

S. Zurita ◽

J. Rubio ◽

F. Illas

Keyword(s):

Ab Initio ◽

Electrostatic Potential ◽

Cluster Model ◽

Active Sites ◽

Molecular Electrostatic Potential ◽

Molecular Electrostatic Potential Maps

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Molecular Electrostatic Potential Surfaces of 3-Methoxy-2-Propenone. A Comparison Between CNDO/2 and Ab Initio Calculations.

Acta Chemica Scandinavica ◽

10.3891/acta.chem.scand.41a-0008 ◽

1987 ◽

Vol 41a ◽

pp. 8-11

Author(s):

Ulf Norinder ◽

Hans Annersten ◽

H. A. Øye ◽

Otto Maberg ◽

Alf Scheie ◽

...

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Electrostatic Potential ◽

Molecular Electrostatic Potential ◽

Potential Surfaces

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The molecular electrostatic potential of the dimethyl phosphate anion: An ab initio study

Chemical Physics Letters ◽

10.1016/0009-2614(75)85111-6 ◽

1975 ◽

Vol 32 (2) ◽

pp. 233-235 ◽

Cited By ~ 38

Author(s):

Hélène Berthod ◽

Alberte Pullman

Keyword(s):

Ab Initio ◽

Electrostatic Potential ◽

Molecular Electrostatic Potential ◽

Ab Initio Study ◽

Phosphate Anion ◽

Dimethyl Phosphate

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