CHBC Faculty Publications

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TitleUA AuthorPublication NameYear
An Energy Criterion for Determining D-Orbital Contribution to Adsorbate Bonding to a Transition-Metal - Co/Fe-12Blyholder, George D.Theoretica Chimica Acta1990
An Energy Criterion for Determining D-Orbital Contribution to Adsorbate Bonding to a Transition-Metal - Co/Fe-12Lawless, Michael SalvatorTheoretica Chimica Acta1990
Mindo/Sr Calculations of Nickel Surface-Properties as a Function of Hydrogen CoverageBlyholder, George D.Theoretica Chimica Acta1988
Orbital-Invariant Formulation and 2nd-Order Gradient Evaluation in Moller-Plesset Perturbation-TheoryPulay, PeterTheoretica Chimica Acta1986
Orbital-Invariant Formulation and 2nd-Order Gradient Evaluation in Moller-Plesset Perturbation-TheorySaebo, SveinTheoretica Chimica Acta1986
Semi-Empirical Calculation Method for Transition-Metals.Blyholder, George D.Theoretica Chimica Acta1982
Non Empirical Quantum-Mechanical Calculations of the H-1, C-13, N-15, and O-17 Magnetic Shielding Constants and of the Spin-Spin Coupling-Constants in Formamide, Hydrated Formamide and N-MethylformamideHarpool, Robert DennisTheoretica Chimica Acta1981
Non Empirical Quantum-Mechanical Calculations of the H-1, C-13, N-15, and O-17 Magnetic Shielding Constants and of the Spin-Spin Coupling-Constants in Formamide, Hydrated Formamide and N-MethylformamideHinton, James F.Theoretica Chimica Acta1981
Non Empirical Quantum-Mechanical Calculations of the H-1, C-13, N-15, and O-17 Magnetic Shielding Constants and of the Spin-Spin Coupling-Constants in Formamide, Hydrated Formamide and N-MethylformamideMetz, Kenneth R.Theoretica Chimica Acta1981
Molecular Electrostatic Potentials of Hydrogen-Bonded Systems - the Oligomers of FormamideHarpool, Robert DennisTheoretica Chimica Acta1980
Molecular Electrostatic Potentials of Hydrogen-Bonded Systems - the Oligomers of FormamideHinton, James F.Theoretica Chimica Acta1980
Perturbation Calculation of Correlation Energies for Polyatomic-Molecules .1. Initial ResultsBowen, Millard FillmoreTheoretica Chimica Acta1975
Perturbation Calculation of Correlation Energies for Polyatomic-Molecules .1. Initial ResultsOstlund, Neil S.Theoretica Chimica Acta1975