Computational Publications

All        Computational     Phosphine    Polymerization

"Insights into the Spin-Forbidden Reaction between L₂Pd⁰ and Molecular Oxygen", Clark R. Landis, Christine M. Morales and Shannon S. Stahl, J. Am. Chem. Soc., 126, 16302-16303 (2004).  View PDF File

"Inverse-Electron-Demand" Ligand Substitution: Experimental and Computational Insights into Olefin Exchange at Palladium(0)", Brian V. Popp, Joseph L. Thorman, Christine M. Morales, Clark R. Landis and Shannon S. Stahl, J. Am. Chem. Soc., 126, 14832-14842 (2004).  View PDF File

"Quantum mechanical modeling of alkene hydroformylation as catalyzed by xantphos-Rh complexes," Clark R. Landis and Jamal Uddin, Journal of the Chemical Society, Dalton Transactions,, 729-742 (2002). View PDF file

"Heavy-Atom Kinetic Isotope Effects, Cocatalysts, and the Propagation Transition State for Polymerization of 1-Hexene Using the rac-(C₂H₄(1-indenyl)₂)ZrMe₂ Catalyst Precursor," Clark R. Landis, Kimberly A. Rosaaen and Jamal Uddin, J. Am. Chem. Soc., 124, 12062-12063 (2002). View PDF file

"Catalytic enantioselective hydrogenation of alkenes," Steven Feldgus and Clark R. Landis, Catalysis by Metal Complexes, 25, 107-135 (2002). (?)

"Natural bond orbitals and extensions of localized bonding concepts," Frank Weinhold and Clark R. Landis, Chemistry Education: Research and Practice in Europe, 2, 91-104 (2001).

 "Valence Bond Concepts Applied to the Molecular Mechanics Description of Molecular Shapes. 4. Transition Metals with p-Bonds," Timothy K. Firman and Clark R. Landis, J. Am. Chem. Soc., 123, 11728-11742 (2001). View PDF file

"Origin of Enantioreversal in the Rhodium-Catalyzed Asymmetric Hydrogenation of Prochiral Enamides and the Effect of the a-Substituent," Steven Feldgus and Clark R. Landis, Organometallics, 20, 2374-2386 (2001). View PDF file

 "Computational Assessment of the Effect of s-p Bonding Synergy and Reorganization Energies on Experimental Trends in Rhodium-Phosphine Bond Enthalpies," Clark R. Landis, Steven Feldgus, Jamal Uddin, Chris E. Wozniak and Kenneth G. Moloy, Organometallics, 19, 4878-4886 (2000). View PDF file

"A simple model for the origin of enantioselection and the anti "lock-and-key" motif in asymmetric hydrogenation of enamides as catalyzed by chiral diphosphine complexes of Rh(I)," Clark R. Landis and Steven Feldgus, Angewandte Chemie, International Edition, 39, 2863-2866 (2000).   View PDF file

 "Natural resonance theory. I. General formalism. [Erratum to document cited in CA128:313072]," Steven Feldgus, Clark R. Landis, Eric D. Glendening and Frank Weinhold, J. Comput. Chem., 21, 411-413 (2000). View PDF file

"Large-Scale Computational Modeling of [Rh(DuPHOS)]⁺-Catalyzed Hydrogenation of Prochiral Enamides: Reaction Pathways and the Origin of Enantioselection," Steven Feldgus and Clark R. Landis, J. Am. Chem. Soc., 122, 12714-12727 (2000). View PDF file

"Structures and Reaction Pathways in Rhodium(I)-Catalyzed Hydrogenation of Enamides: A Model DFT Study," Clark R. Landis, Peter Hilfenhaus and Steven Feldgus, J. Am. Chem. Soc., 121, 8741-8754 (1999). View PDF file

"Valence Bond Concepts Applied to the Molecular Mechanics Description of Molecular Shapes. 3. Applications to Transition Metal Alkyls and Hydrides," Clark R. Landis, Thomas Cleveland and Timothy K. Firman, J. Am. Chem. Soc., 120, 2641-2649 (1998). View PDF file

"A Valence Bond Perspective on the Molecular Shapes of Simple Metal Alkyls and Hydrides," Clark R. Landis, Timothy K. Firman, Daniel M. Root and Thomas Cleveland, J. Am. Chem. Soc., 120, 1842-1854 (1998).   View PDF file

"Structure and Electron Counting in Ternary Transition Metal Hydrides," Timothy K. Firman and Clark R. Landis, J. Am. Chem. Soc., 120, 12650-12656 (1998).   View PDF file

"Density Functional Study of N₂ Activation by Mo(III) Complexes. Unusually Strong Relativistic Effects in 4d Metal Compounds," Konstantin M. Neyman, Vladimir A. Nasluzov, Jutta Hahn, Clark R. Landis and Notker Roesch, Organometallics, 16, 995-1000 (1997). View PDF file

"Extending molecular mechanics methods to the descriptions of transition metal complexes and bond-making and -breaking processes," Clark R. Landis, Timothy K. Firman, Thomas Cleveland and Daniel M. Root, NATO ASI Series, Series 3: High Technology, 41, 49-75 (1997).

Steric Effects on Dinitrogen Cleavage by Three-Coordinate Molybdenum(III) Complexes: A Molecular Mechanics Study," Jutta Hahn, Clark R. Landis, Vladimir A. Nasluzov, Konstantin M. Neyman and Notker Roesch, Inorg. Chem., 36, 3947-3951 (1997). View PDF file

"Structure of W(CH₃)₆," Clark R. Landis, Thomas Cleveland and Timothy K. Firman, Science (Washington, D. C.), 272, 182 (1996).  

"Valence Bond Concepts Applied to the Molecular Mechanics Description of Molecular Shapes. 2. Applications to Hypervalent Molecules of the P-Block," Thomas Cleveland and Clark R. Landis, J. Am. Chem. Soc., 118, 6020-6030 (1996). View PDF file

"Structures of M(allyl)₄ (M = Mo, W, Zr)," Clark Landis, Thomas Cleveland and Charles P. Casey, Inorg. Chem., 34, 1285-1287 (1995). View PDF file

"Molecular mechanics force fields for modeling inorganic and organometallic compounds," Clark R. Landis, Daniel M. Root and Thomas Cleveland, Reviews in Computational Chemistry, 6, 73-148 (1995).  

"Valence bond concepts applied to the molecular mechanics description of molecular shapes. 1. Application to nonhypervalent molecules of the P-block," Daniel M. Root, Clark R. Landis and Thomas Cleveland, J. Am. Chem. Soc., 115, 4201-4209 (1993). View PDF file