Interactions of Metal Ions with Water: Ab Initio Molecular Orbital Studies of Structure, Vibrational Frequencies, Charge Distributions, Bonding Enthalpies, and Deprotonation Enthalpies. 2. Monohydroxides
Trachtman, Mendel, Markham, George D, Glusker, Jenny P, George, Philip, Bock, Charles W
Published in Inorganic chemistry (13.08.2001)
Published in Inorganic chemistry (13.08.2001)
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An ab initio computational molecular orbital study of the conformers of muconaldehyde, and the possible role of 2-formyl-2H-pyran in bringing about the conversion of a (Z,Z)-muconaldehyde structure into an (E,Z)-muconaldehyde structure
BOCK, C. W, GEORGE, P, GREENBERG, A, GLUSKER, J. P
Published in Chemical research in toxicology (01.07.1994)
Published in Chemical research in toxicology (01.07.1994)
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An ab initio molecular orbital study comparing the bonding of the NH3 and the H2O in the monoammines and the monohydrates of main group and transition metal ions
GEORGE, PHILIP, GLUSKER, JENNY P., MARKHAM, GEORGE D., TRACHTMAN, MENDEL, BOCK, CHARLES W.
Published in Molecular physics (10.08.2003)
Published in Molecular physics (10.08.2003)
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Vibrational anharmonicity and scaling the quantum mechanical molecular force field
Panchenko, Y.N., Pupyshev, V.I., Bock, C.W.
Published in Journal of molecular structure (05.09.2000)
Published in Journal of molecular structure (05.09.2000)
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Theoretical structures for boron-silicon hydrides
Mains, Gilbert J, Bock, C. W, Trachtman, M
Published in Journal of physical chemistry (1952) (01.03.1989)
Published in Journal of physical chemistry (1952) (01.03.1989)
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Theoretical structures for boron-silicon fluorohydrides
Mains, Gilbert J, Bock, C. W, Trachtman, M
Published in Journal of physical chemistry (1952) (01.07.1990)
Published in Journal of physical chemistry (1952) (01.07.1990)
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Conference Proceeding
The structure of nitrobenzene and the interpretation of the vibrational frequencies of the C-NO2 moiety on the basis of ab initio calculations
SHLYAPOCHNIKOV, V. A, KHAIKIN, L. S, GRIKINA, O. E, BOCK, C. W, VILKOV, L. V
Published in Journal of molecular structure (01.09.1994)
Published in Journal of molecular structure (01.09.1994)
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Thermodynamics and Kinetics of MTBE Degradation: A Density Functional Theory Study
BHAT, KRISHNA L., BRENDLEY, WILLIAM H., BOCK, CHARLES W.
Published in Journal of soil contamination (01.01.2004)
Published in Journal of soil contamination (01.01.2004)
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Energetics of the metabolic production of (E,E)-muconaldehyde from benzene via the intermediates 2,3-epoxyoxepin and (Z,Z)- and (E,Z)-muconaldehyde : ab initio molecular orbital calculations
GREENBERG, A, BOCK, C. W, GEORGE, P, GLUSKER, J. P
Published in Chemical research in toxicology (01.09.1993)
Published in Chemical research in toxicology (01.09.1993)
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Intramolecular Hydrogen Bonding and Molecular Geometry of 2-Nitrophenol from a Joint Gas-Phase Electron Diffraction and ab Initio Molecular Orbital Investigation
Borisenko, Konstantin B, Bock, Charles W, Hargittai, Istvan
Published in Journal of physical chemistry (1952) (01.02.1994)
Published in Journal of physical chemistry (1952) (01.02.1994)
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Ab initio calculations of the structure and harmonic force fields for the amine forms of dinitramine and methyldinitramine. Vibrational spectra and their interpretation using a scaling procedure
Khaikin, L. S., Grikina, O. E., Shlyapochnikov, V. A., Vilkov, L. V., Bock, C. W.
Published in Russian chemical bulletin (01.11.1995)
Published in Russian chemical bulletin (01.11.1995)
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Lone Pair Functionality in Divalent Lead Compounds
Shimoni-Livny, Liat, Glusker, Jenny P, Bock, Charles W
Published in Inorganic chemistry (20.04.1998)
Published in Inorganic chemistry (20.04.1998)
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