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journal articles
- Syntheses, 77Se, 203Tl, and 205Tl NMR and Theoretical Studies of the Tl2Se6‐6, Tl3Se5‐6, and Tl3Se5‐7 Anions and the X‐Ray Crystal Structures of [2,2,2‐crypt‐Na]4[Tl4Se8]×en and [2,2,2‐crypt‐Na]2 [Tl2Se4]1∞×en.. ChemInform. 37:no-no. 2006
- Syntheses; 77Se, 203Tl, and 205Tl NMR; and Theoretical Studies of the Tl2Se66-, Tl3Se65-, and Tl3Se75- Anions and the X-ray Crystal Structures of [2,2,2-crypt-Na]4[Tl4Se8]·en and [2,2,2-crypt-Na]2[Tl2Se4]∞1·en. Inorganic Chemistry. 44:8770-8785. 2005
- ChemInform Abstract: Syntheses, Crystal Structures, and Density Functional Theory Calculations of the closo‐[1‐M(CO)3(η4‐E9)]4‐ (E: Sn, Pb; M: Mo, W) Cluster Anions and Solution NMR Spectroscopic Characterization of [1‐M(CO)3(η4‐Sn9)]4‐ (M: Cr, Mo, W).. ChemInform. 33:no-no. 2002
- Syntheses, Crystal Structures, and Density Functional Theory Calculations of the closo-[1-M(CO)3(η4-E9)]4- (E = Sn, Pb; M = Mo, W) Cluster Anions and Solution NMR Spectroscopic Characterization of [1-M(CO)3(η4-Sn9)]4- (M = Cr, Mo, W). Inorganic Chemistry. 41:86-107. 2002
- ChemInform Abstract: First Examples of Thallium Chalcogenide Cages. Syntheses, 77Se, 203Tl, and 205Tl NMR Study of the Tl4Se54‐ and Tl4Se64‐ Anions, the X‐Ray Crystal Structure of (2,2,2‐crypt‐K+) 3Tl5Se53‐, and Theoretical Studies.. ChemInform. 32:no-no. 2001
- First Examples of Thallium Chalcogenide Cages. Syntheses, 77Se, 203Tl, and 205Tl NMR Study of the Tl4Se54- and Tl4Se64- Anions, the X-ray Crystal Structure of (2,2,2-crypt-K+)3Tl5Se53-, and Theoretical Studies. Inorganic Chemistry. 40:233-254. 2001
- SCF perturbation calculations on metalloporphyrins. Journal of Chemical Sciences. 97:601-606. 1986
- Nonempirical molecular orbital calculations for hydrogen bonded molecular solids: Molecular dipole and quadrupole moments for solid HF and HCl. Journal of Chemical Physics. 74:5780-5784. 1981
- Vibrational contribution to molecular polarizabilities and hyperpolarizabilities. Journal of Chemical Physics. 73:2899-2901. 1980
- Calculations of second-order TDHF equations for ammonia. Chemical Physics Letters. 61:473-476. 1979
- Application of second-order SCF perturbation theory to the solution of time-dependent Hartree—Fock equations. Chemical Physics Letters. 61:417-420. 1979
- Calculation of frequency-dependent polarizabilities by means of SCF perturbation theory. Chemical Physics Letters. 61:413-416. 1979
- The singular points of frequency-dependent polarizabilities from time-dependent Hartree–Fock theory. Journal of Chemical Physics. 70:1008-1010. 1979
- Application of second-order SCF perturbation theory to the calculation of mixed-frequency hyperpolarizabilities from time-dependent Hartree-Fock theory. Theoretical Chemistry Accounts. 53:121-128. 1979
- Coupled Hartree-Fock calculations of molecular hyperpolarizabilities. Chemical Physics Letters. 53:568-570. 1978
- Application of SCF perturbation theory to the study of tetrahedrally bonded valence crystals. Theoretical Chemistry Accounts. 50:39-48. 1978
- The effect of unit cell polarity on CNDO/2 crystal calculations. Chemical Physics Letters. 52:500-502. 1977
- Molecular orbital theory for nonregular polymer chains: Distortions of an infinite chain of hydrogen molecules. Journal of Chemical Physics. 67:2788-2792. 1977
- Molecular orbital calculations for the HF crystal. Chemical Physics Letters. 45:44-46. 1977
- Application of SCF perturbation theory to molecular calculations. Theoretical Chemistry Accounts. 42:67-75. 1976
- Non-empirical molecular orbital theory of the electronic structure of molecular crystals. Theoretical Chemistry Accounts. 37:1-16. 1975
- Intermolecular charge transfer in molecular crystals. Journal of Chemical Physics. 61:5400-5403. 1974
- Intermolecular charge transfer in molecular crystals. Journal of Chemical Physics. 5389-5395. 1974
- Density of states plots for hydrogen bonded crystals: Results for formamide, formic acid and urea crystals. Chemical Physics Letters. 28:140-142. 1974
- Molecular orbital studies on ice-II. Chemical Physics Letters. 27:464-466. 1974
- A symmetry problem in polymer calculations. Chemical Physics Letters. 25:164-166. 1974
- Self consistent field perturbation theory for Frenkel and charge transfer states of hydrogen bonded crystals. Theoretical Chemistry Accounts. 35:203-216. 1974
- Molecular orbital theory for infinite molecular aggregates: Application to idealized hexagonal and cubic ices. Chemical Physics. 2:304-320. 1973
- Calculation of molecular geometries by SCF perturbation theory. Chemical Physics Letters. 22:447-449. 1973
- The polarization and dipole moment of lattice water in hydrogen bonded crystals. Chemical Physics Letters. 22:52-55. 1973
- Erratum: Self-consistent perturbation theory of nuclear spin-coupling constants: Application to couplings involving fluorine. Journal of Chemical Physics. 58:4714-4714. 1973
- Band structure calculations for ethylene and urea. Chemical Physics. 1:128-140. 1973
- Molecular orbital studies on hexagonal ice. Journal of the American Chemical Society. 94:8311-8317. 1972
- CNDO [complete neglect of differential overlap] molecular orbital calculations. Invariance of methods for second row elements. Journal of the American Chemical Society. 94:6651-6652. 1972
- Calculations on the photodissociation of acetone. Chemical Physics Letters. 13:501-503. 1972
- Molecular Orbital Theory for Infinite Systems: Hydrogen-Bonded Molecular Crystals. Journal of Chemical Physics. 56:2011-2016. 1972
- Self-Consistent Perturbation Theory of Nuclear Spin-Coupling Constants: Application to Couplings Involving Carbon and Fluorine. Journal of Chemical Physics. 55:950-963. 1971
- Molecular-Orbital Theory for Infinite Systems: Regular Polymer Chains. Journal of Chemical Physics. 54:2667-2673. 1971
- AB initio calculations for the 3d-exponent of phosphorus and sulphur. Chemical Physics Letters. 7:105-106. 1970
- Molecular orbital theory of carbon–fluorine nuclear spin coupling constants: application to fluorinated methanes. Journal of the Chemical Society D: Chemical Communications. 0:1085-1086. 1970
- Molecular orbital theory of nuclear spin-coupling constants: implications for fluorine couplings. Journal of the Chemical Society D: Chemical Communications. 0:87-87. 1970
- CNDO/2 calculations of the electronic structure of the guanine-cytosine base pair: Proton transfer in excited states. Journal of Theoretical Biology. 25:461-472. 1969
- The fluorosulfate radical. Journal of Molecular Spectroscopy. 32:108-120. 1969
- Molecular orbital calculations for norbornene and some related nonclassical intermediates. Journal of the American Chemical Society. 91:4711-4713. 1969
- CNDO Molecular-Orbital Theory of Molecular Spectra. III. Calculations for the Fluorosulfate Radical. Journal of Chemical Physics. 50:4565-4571. 1969
- Shapes of triplet states of acraldehyde. Journal of the Chemical Society D: Chemical Communications. 0:570-570. 1969
- The structure of the norborn-2-en-7-yl radical. Journal of the Chemical Society D: Chemical Communications. 0:510-510. 1969
- Geometries and charge distributions of organic ligands. I. Metal-carbon .pi. bonding and the geometry of acetylene. Journal of the American Chemical Society. 90:5749-5754. 1968
- Complete neglect of differential overlap calculations on second-row molecules. Journal of the American Chemical Society. 90:3309-3313. 1968
- The structure of the Se4 2+ ion. Chemical Communications. 853-853. 1968
- Semiempirical Molecular-Orbital Theory of Molecular Spectra. II. Approximate Open-Shell Theory. Journal of Chemical Physics. 47:2736-2743. 1967
- CNDO Molecular-Orbital Theory of Molecular Spectra. I. The Virtual-Orbital Approximation to Excited States. Journal of Chemical Physics. 47:792-797. 1967
- Approximate Self-Consistent Molecular Orbital Theory. IV. Calculations on Molecules Including the Elements Sodium through Chlorine. Journal of Chemical Physics. 47:158-174. 1967
- A Molecular Orbital Theory of Optical Rotatory Strengths of Molecules. Journal of the American Chemical Society. 89:3085-3086. 1967
- A Molecular Orbital Theory of Optical Rotatory Strengths of Molecules. Journal of the American Chemical Society. 88:4157-4163. 1966
- Approximate Self-Consistent Molecular Orbital Theory. I. Invariant Procedures. Journal of Chemical Physics. 43:S129-S135. 1965
- A molecular orbital theory of hydrocarbons. Molecular Physics. 9:301-310. 1965
- A molecular orbital theory of hydrocarbons. Molecular Physics. 9:311-318. 1965
- Intermolecular forces in crystals of the aromatic hydrocarbons. Faraday Discussions. 40:110-110. 1965
- A molecular orbital theory of hydrocarbons. Molecular Physics. 7:269-286. 1964
- Molecular orbital theory of nuclear spin coupling constants. Molecular Physics. 8:1-18. 1964