H. Popkie

发表

Ab initioLCAO‐MO‐SCF Calculation of chlorpromazine and promazine

J. J. Kaufman, H. Popkie, 1976 .

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

P. C. Hariharan, C. Petrongolo, J. J. Kaufman, 1981 .

Theoretical Electronic Transition Probabilities in Diatomic Molecules II. 13‐Electron Sequence

W. H. Henneker, H. Popkie, 1971 .

Theoretical Electronic Transition Probabilities in Diatomic Molecules. III BeH and MgH (A 2Π–X 2Σ+) Systems

H. Popkie, 1971 .

Ab initio and nonempirical MODPOT/VRDDO calculations on drugs, carcinogens, suspected teratogens, and biomolecules

H. Preston, J. J. Kaufman, H. Popkie, 2009 .

Study of the structure of molecular complexes. III. Energy surface of a water molecule in the field of a fluorine or chlorine anion

E. Clementi, H. Kistenmacher, H. Popkie, 1973 .

Study of the structure of molecular complexes. V. Heat of formation for the Li+, Na+, K+, F−, and Cl− ion complexes with a single water molecule

E. Clementi, H. Kistenmacher, H. Popkie, 1973 .

Study of the structure of molecular complexes. IV. The Hartree‐Fock potential for the water dimer and its application to the liquid state

E. Clementi, H. Kistenmacher, H. Popkie, 1973 .

Study of the structure of molecular complexes. II. Energy surfaces for a water molecule in the field of a sodium or potassium cation

E. Clementi, H. Kistenmacher, H. Popkie, 1973 .

Study of the Structure of Molecular Complexes. I. Energy Surface of a Water Molecule in the Field of a Lithium Positive Ion

E. Clementi, H. Popkie, 1972 .

Study of the Electronic Structure of Molecules. XVII. Analysis of the Formation of the Acetylene, Ethylene, and Ethane Molecules in the Hartree‐Fock Model

E. Clementi, H. Popkie, 1972 .

Physical nature of the chemical bond II. Valence atomic orbital and energy partitioning studies of linear nitriles

J. Moffat, H. Popkie, 1968 .

A QUANTUM-THEORETICAL STUDY OF SOME AROMATIC NITRILES BY THE SEMIEMPIRICAL LCAO–SCF–MO METHOD

J. Moffat, H. Popkie, 1965 .

Molecular calculations with the MODPOT, VRDDO, and MODPOT/VRDDO procedures: I. HF, F2, HCl, Cl2, formamide, pyrrole, pyridine, and nitrobenzene

J. J. Kaufman, H. Popkie, 2009 .

Ab-initio LCAO-MO-SCF calculations of morphine and nalorphine and measurement of their photoelectron spectra.

W. S. Koski, J. J. Kaufman, H. Popkie, 1976, Journal of the American Chemical Society.

Test of charge‐conserving integral approximations for a variable retention of diatomic differential overlap (vrddo) procedure for semi‐Ab Initio molecular orbital calculations on large molecules

J. J. Kaufman, H. Popkie, 2009 .

Study of the structure of molecular complexes. VIII. Small clusters of water molecules surrounding Li+, Na+, K+, F−, and Cl− ions

E. Clementi, H. Kistenmacher, H. Popkie, 1974 .

Study of the structure of molecular complexes. VI. Dimers and small clusters of water molecules in the Hartree‐Fock approximation

E. Clementi, H. Kistenmacher, G. Lie, 1974 .

Molecular calculations with the MODPOT, VRDDO, and MODPOT/VRDDO procedures. IV. Boron hydrides and carboranes†

J. J. Kaufman, H. Popkie, 1977 .

Theoretical Electronic Transition Probabilities in Diatomic Molecules. I. Hydrides

W. H. Henneker, H. Popkie, 1971 .

Study of the electronic structure of molecules. XVIII. Interaction between a lithium atom and a cyano group as an example of a polytopic bond

E. Clementi, H. Kistenmacher, H. Popkie, 1973 .

Ab‐initio and approximately rigorous calculations on small, medium, and large systems

H. Preston, J. J. Kaufman, H. Popkie, 1977 .

Electronic structure of molecules. XVI. Analysis of the formation of the methane molecule in the Hartree-Fock model

E. Clementi, H. Popkie, 1972 .

Study of the structure of molecular complexes. VII. Effect of correlation energy corrections to the Hartree‐Fock water‐water potential on Monte Carlo simulations of liquid water

E. Clementi, H. Kistenmacher, R. Watts, 1974 .

Study of the electronic structure of molecules. Barriers to internal rotation in polynucleotide chains

E. Clementi, H. Popkie, 1973 .

Molecular calculations with the MODPOT, VRDDO, and MODPOT/VRDDO procedures. II. Cyclopentadiene, benzene, diazoles, diazines, and benzonitrile

J. J. Kaufman, H. Popkie, 1977 .

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, J. J. Kaufman, H. Popkie, 2009 .