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Co-authors
(3)
Joyce J. Kaufman
7
Harry J. T. Preston
2
P. C. Hariharan
2
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(1)
INT J QUANTUM CHEM
7
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Authors
Herbert E. Popkie
Herbert E. Popkie,Physics,Applied Chemistry,Computational Chemistry
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Herbert E. Popkie
Publications:
7
|
Citations:
11
Fields:
Physics
,
Applied Chemistry
,
Computational Chemistry
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Collaborated with
3 co-authors
in 2009
|
Cited by
11 authors
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Publications
(7)
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Molecular calculations with the MODPOT, VRDDO, and MODPOT/VRDDO procedures: I. HF, F2, HCl, Cl2, formamide, pyrrole, pyridine, and nitrobenzene
(
Citations: 11
)
Herbert E. Popkie
,
Joyce J. Kaufman
Journal:
International Journal of Quantum Chemistry - INT J QUANTUM CHEM
, vol. 10, no. S10, pp. 47-57, 2009
Molecular calculations with the nonempirical ab initio modpot, vrddo, and modpot/vrddo procedures. VIII. charge delocalization in the anions of aromatic carboxylic acids and phenolic compounds
Joyce J. Kaufman
,
Herbert E. Popkie
,
Harry J. T. Preston
Journal:
International Journal of Quantum Chemistry - INT J QUANTUM CHEM
, vol. 14, no. S12, pp. 283-291, 2009
Ab initio and nonempirical MODPOT/VRDDO calculations on drugs, carcinogens, suspected teratogens, and biomolecules
Joyce J. Kaufman
,
Herbert E. Popkie
,
Harry J. T. Preston
Journal:
International Journal of Quantum Chemistry - INT J QUANTUM CHEM
, vol. 14, no. S5, pp. 201-218, 2009
Nonempirical ab initio MODPOT, VRDDO, and MODPOT/VRDDO calculations. X. The attack of the simplest ultimate carcinogen, CH3+, on guanine by a MERGE technique and a possible fundamental difference between methylating versus ethylating ultimate carcinogens
P. C. Hariharan
,
Herbert E. Popkie
,
Joyce J. Kaufman
Journal:
International Journal of Quantum Chemistry - INT J QUANTUM CHEM
, vol. 16, no. S13, pp. 255-265, 2009
Additional new computational strategies for ab initio calculations on large molecules
Joyce J. Kaufman
,
P. C. Hariharan
,
Herbert E. Popkie
Journal:
International Journal of Quantum Chemistry - INT J QUANTUM CHEM
, vol. 20, no. S15, pp. 199-201, 2009
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Citations
(11 times by 11 publications)
Library of cumulative atomic multipole moments: II. neutral and charged amino acids
(
Citations: 4
)
W. A. Sokalski
,
K. Maruszewski
,
P. C. Hariharan
,
Joyce J. Kaufman
Journal:
International Journal of Quantum Chemistry - INT J QUANTUM CHEM
, vol. 36, no. S16, pp. 119-164, 2009
Crystal structure studies using ab-initio potential functions from partitioned ab-initio MODPOT/VRDDO SCF energy calculations. I. N2 and CO2 test cases. II. Nitromethane, CH3NO2
W. Andrzej Sokalski
,
Szczepan Roszak
,
Alfred H. Lowrey
,
P. C. Hariharan
,
Walter S. Koski
,
Joyce J. Kaufman
,
Richard S. Miller
Journal:
International Journal of Quantum Chemistry - INT J QUANTUM CHEM
, vol. 24, no. S17, pp. 375-391, 2009
Ab Initio MODPOT/VRDDO/MERGE calculations on energetic compounds. II. Nitroexplosives: RDX and α-, β- and δ-HMX
P. C. Hariharan
,
Walter S. Koski
,
Joyce J. Kaufman
,
Richard S. Miller
,
Alfred H. Lowrey
Journal:
International Journal of Quantum Chemistry - INT J QUANTUM CHEM
, vol. 22, no. S16, pp. 363-375, 2009
Ab initio MODPOT/VRDDO/MERGE calculations on energetic compounds. I. Mechanism of initiation of cationic polymerization from electrostatic molecular potential contour maps
Frank L. Tobin
,
P. C. Hariharan
,
Joyce J. Kaufman
,
Richard S. Miller
Journal:
International Journal of Quantum Chemistry - INT J QUANTUM CHEM
, vol. 20, no. S15, pp. 203-216, 2009
Quantum chemical calculations for understanding and predicting toxicity. I. Ab initioMODPOT/VRDDO calculations and electrostatic molecular potential contour maps of organophosphorus anticholinesterases
P. C. Hariharan
,
Victor Lewchenko
,
Walter S. Koski
,
Joyce J. Kaufman
Journal:
International Journal of Quantum Chemistry - INT J QUANTUM CHEM
, vol. 22, no. S9, pp. 259-274, 2009
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