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Filters: Keyword is MOLECULAR CALCULATIONS  [Clear All Filters]
2009
Chong, D. P. Theoretical Study Of The Electronic Spectra Of S-Triazine Vapour. Canadian Journal of Chemistry-Revue Canadienne De Chimie 2009, 87, 1148-1153.
2006
Studt, F. ; MacKay, B. A. ; Fryzuk, M. D. ; Tuczek, F. N-N Splitting Of A Functionalized Mu-Eta(1):eta(2) Coordinated N-2 Ligand Leading To A Mu-Nitrido Mu-Imido Core: Mechanistic Insight From Dft. Dalton Transactions 2006, 1137-1140.
Michaud, J. M. ; Gerry, M. C. L. Xecu Covalent Bonding In Xecuf And Xecucl, Characterized By Fourier Transform Microwave Spectroscopy Supported By Quantum Chemical Calculations. Journal of the American Chemical Society 2006, 128, 7613-7621.
2005
Studt, F. ; MacKay, B. A. ; Johnson, S. A. ; Patrick, B. O. ; Fryzuk, M. D. ; Tuczek, F. Lewis Adducts Of The Side-On End-On Dinitrogen-Bridged Complex [(Npn)Ta(2)(Mu-H)(2)(Mu-Eta(1):eta(2)-N-2)] With Alme3, Game3, And B(C6F5)(3): Synthesis, Structure, And Spectroscopic Properties. Chemistry-a European Journal 2005, 11, 604-618.
2004
Chong, D. P. ; Van Lenthe, E. ; Van Gisbergen, S. ; Baerends, E. J. Even-Tempered Slater-Type Orbitals Revisited: From Hydrogen To Krypton. Journal of Computational Chemistry 2004, 25, 1030-1036.
Michaud, J. M. ; Cooke, S. A. ; Gerry, M. C. L. Rotational Spectra, Structures, Hyperfine Constants, And The Nature Of The Bonding Of Krcuf And Krcucl. Inorganic Chemistry 2004, 43, 3871-3881.
Studt, F. ; MacKay, B. A. ; Fryzuk, M. D. ; Tuczek, F. Spectroscopic Properties And Quantum Chemistry-Based Normal Coordinate Analysis (Qcb-Nca) Of A Dinuclear Tantalum Complex Exhibiting The Novel Side-On End-On Bridging Geometry Of N-2: Correlations To Electronic Structure And Reactivity. Journal of the American Chemical Society 2004, 126, 280-290.
2003
Takahata, Y. ; Chong, D. P. Dft Calculation Of Core-Electron Binding Energies. Journal of Electron Spectroscopy and Related Phenomena 2003, 133, 69-76.
Studt, F. ; Morello, L. ; Lehnert, N. ; Fryzuk, M. D. ; Tuczek, F. Side-On Bridging Coordination Of N-2: Spectroscopic Characterization Of The Planar Zr2N2 Core And Theoretical Investigation Of Its Butterfly Distortion. Chemistry-a European Journal 2003, 9, 520-530.
2001
Sharp, W. B. ; Daff, P. J. ; McNeil, W. S. ; Legzdins, P. The Elusive 16-Electron Cp*m(No)Me-2 (M = Mo, W) Complexes And Their Spontaneous Conversions To Cp*m(Nme)(O)Me Isomers. Journal of the American Chemical Society 2001, 123, 6272-6282.
Adams, C. S. ; Legzdins, P. ; McNeil, W. S. Intermolecular C-H Activation Of Hydrocarbons By Tungsten Alkylidene Complexes: An Experimental And Computational Mechanistic Study. Organometallics 2001, 20, 4939-4955.
Evans, C. J. ; Reynard, L. M. ; Gerry, M. C. L. Pure Rotational Spectra, Structures, And Hyperfine Constants Of Oc-Aux (X = F, Cl, Br). Inorganic Chemistry 2001, 40, 6123-6131.
2000
Lin, W. ; Beaton, S. A. ; Evans, C. J. ; Gerry, M. C. L. The Hyperfine Structures Of Sccl And Scf. Journal of Molecular Spectroscopy 2000, 199, 275-283.
1999
Smith, K. M. ; Poli, R. ; Legzdins, P. A Computational Study Of Two-State Conformational Changes In 16-Electron [Cpw(No)(L)] Complexes (L = Ph3, Co, Ch2, Hcch, H2Cch2). Chemistry-a European Journal 1999, 5, 1598-1608.
1998
Legzdins, P. ; McNeil, W. S. ; Smith, K. M. ; Poli, R. Density Functional Study Of Spin State In Cpm(No)X-2 (M=Mo, Cr; X=Cl, Nh2, Ch3): Spectrochemical And Nephelauxetic Effects In Organometallic Compounds. Organometallics 1998, 17, 615-622.
Smith, K. M. ; Poli, R. ; Legzdins, P. Metal-Based Chirality And Spin State Change In 16-Electron Cpml2 Systems: A Computational Study Of Cpw(No)(Ph3). Chemical Communications 1998, 1903-1904.