AB-INITIO MODPOT/VRDDO/MERGE CALCULATIONS ON LARGE BIOMEDICAL MOLECULES AND ELECTROSTATIC MOLECULAR POTENTIAL CONTOUR MAPS

Annals of the New York Academy of Sciences ◽

10.1111/j.1749-6632.1981.tb50584.x ◽

1981 ◽

Vol 367 (1 Quantum Chemi) ◽

pp. 452-477 ◽

Author(s):

Joyce J. Kaufman ◽

P. C. Hariharan ◽

Herbert E. Popkie ◽

Carlo Petrongolo

Keyword(s):

Ab Initio ◽

Contour Maps ◽

Molecular Potential ◽

Electrostatic Molecular Potential

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Ab-initio electrostatic molecular potential contour maps for initiation step and Ab-Initio MRD-CI calculations for propagation step of cationic polymerization of oxetanes

Makromolekulare Chemie Macromolecular Symposia ◽

10.1002/masy.19860060130 ◽

1986 ◽

Vol 6 (1) ◽

pp. 315-330 ◽

Author(s):

Joyce J. Kaufman ◽

P. C. Hariharan ◽

S. Roszak ◽

P. B. Keegstra

Keyword(s):

Ab Initio ◽

Cationic Polymerization ◽

Contour Maps ◽

Molecular Potential ◽

Electrostatic Molecular Potential ◽

Initiation Step ◽

Ci Calculations

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Electrostatic Molecular Potential Contour Maps from Ab-initio Calculations. 1. Biologically Significant Molecules. 2. Mechanism of Cationic Polymerization

Chemical Applications of Atomic and Molecular Electrostatic Potentials ◽

10.1007/978-1-4757-9634-6_15 ◽

1981 ◽

pp. 335-380 ◽

Author(s):

Joyce J. Kaufman ◽

P. C. Hariharan ◽

Frank L. Tobin ◽

Carlo Petrongolo

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Cationic Polymerization ◽

Contour Maps ◽

Molecular Potential ◽

Electrostatic Molecular Potential

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Ab initio MODPOT/VRDDO/MERGE calculations on energetic compounds. I. Mechanism of initiation of cationic polymerization from electrostatic molecular potential contour maps

International Journal of Quantum Chemistry ◽

10.1002/qua.560200822 ◽

2009 ◽

Vol 20 (S15) ◽

pp. 203-216

Author(s):

Frank L. Tobin ◽

P. C. Hariharan ◽

Joyce J. Kaufman ◽

Richard S. Miller

Keyword(s):

Ab Initio ◽

Cationic Polymerization ◽

Energetic Compounds ◽

Contour Maps ◽

Molecular Potential ◽

Electrostatic Molecular Potential

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Dipole-optimized gaussian orbitals for rapid computation of electrostatic molecular potential contour maps

International Journal of Quantum Chemistry ◽

10.1002/qua.560160708 ◽

2009 ◽

Vol 16 (S6) ◽

pp. 105-114

Author(s):

Donald D. Shillady ◽

Sheryl Baldwin-Boisclair

Keyword(s):

Contour Maps ◽

Molecular Potential ◽

Electrostatic Molecular Potential ◽

Gaussian Orbitals

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Molecular calculations with the nonempiricalab-initioMODPOT/VRDDO/MERGE procedures. XIV. 2,6-dimethyl-N-nitroso morpholine and its ?-OH isomers: Conformations and electrostatic molecular potential contour maps

International Journal of Quantum Chemistry ◽

10.1002/qua.560200713 ◽

1981 ◽

Vol 20 (S8) ◽

pp. 149-160 ◽

Author(s):

A. H. Lowrey ◽

P. C. Hariharan ◽

Joyce J. Kaufman

Keyword(s):

Contour Maps ◽

Molecular Potential ◽

Electrostatic Molecular Potential ◽

Molecular Calculations

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Basis set superposition effect on difference electrostatic molecular potential contour maps

International Journal of Quantum Chemistry ◽

10.1002/qua.560180123 ◽

1980 ◽

Vol 18 (1) ◽

pp. 165-171 ◽

Author(s):

W. A. Sokalski ◽

P. C. Hariharan ◽

Joyce J. Kaufman ◽

Carlo Petrongolo

Keyword(s):

Basis Set ◽

Contour Maps ◽

Molecular Potential ◽

Electrostatic Molecular Potential ◽

Superposition Effect

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Ab initioMODPOT/VRDDO/MERGE calculations on energetic compounds. IV. Nitrocubanes: Mononitro to octanitro quantum chemical calculations and electrostatic molecular potential contour maps

International Journal of Quantum Chemistry ◽

10.1002/qua.560280105 ◽

1985 ◽

Vol 28 (1) ◽

pp. 39-59 ◽

Author(s):

P. C. Hariharan ◽

Joyce J. Kaufman ◽

Alfred H. Lowrey ◽

Richard S. Miller

Keyword(s):

Quantum Chemical Calculations ◽

Quantum Chemical ◽

Energetic Compounds ◽

Contour Maps ◽

Molecular Potential ◽

Electrostatic Molecular Potential

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Ab initio study of the internal rotation and of the electrostatic molecular potential of a model compound of tazolol and comparison with similar compounds

The Journal of Physical Chemistry ◽

10.1021/j100438a023 ◽

1980 ◽

Vol 84 (1) ◽

pp. 105-109 ◽

Author(s):

Adriano Martinelli ◽

Carlo Petrongolo

Keyword(s):

Ab Initio ◽

Internal Rotation ◽

Model Compound ◽

Ab Initio Study ◽

Molecular Potential ◽

Electrostatic Molecular Potential

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Quantum chemical calculations for understanding and predicting toxicity. I. Ab initioMODPOT/VRDDO calculations and electrostatic molecular potential contour maps of organophosphorus anticholinesterases

International Journal of Quantum Chemistry ◽

10.1002/qua.560220724 ◽

2009 ◽

Vol 22 (S9) ◽

pp. 259-274

Author(s):

P. C. Hariharan ◽

Victor Lewchenko ◽

Walter S. Koski ◽

Joyce J. Kaufman

Keyword(s):

Quantum Chemical Calculations ◽

Quantum Chemical ◽

Contour Maps ◽

Molecular Potential ◽

Electrostatic Molecular Potential

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The use of the electrostatic molecular potential in quantum pharmacology. I. Ab initio results

International Journal of Quantum Chemistry ◽

10.1002/qua.560090717 ◽

2009 ◽

Vol 9 (S2) ◽

pp. 181-190 ◽

Author(s):

Carlo Petrongolo ◽

Jacopo Tomasi

Keyword(s):

Ab Initio ◽

Molecular Potential ◽

Electrostatic Molecular Potential

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