Rappé Research Group

77. "Evidence for Reagent-Induced Spin-State Switching in Tripodal Fe(II) Iminopyridine Complexes," Ozumerzifon, T.J.; Higgins, R.F.; Joyce, J.P.; Kolanowski, J.L.; Rappé, A.K.; Shores, M.P. Inorg. Chem. 2019, ASAP.

76. "Anionic Guest-Dependent Slow Magnetic Relaxation in Co(II) Tripodal Iminopyridine Complexes," Klug, C.M.; Ozumerzifon, T.J.; Bhowmick, I.; Livesay, B.N.; Rappé, A.K.; Shores, M.P. Dalton Trans. 2019, ASAP.

75. "A family of related Co(II) terpyridine compounds exhibiting field induced single-molecule magnet properties," Higgins, R.F.; Livesay, B.N.; Ozumerzifon, T.J.; Joyce, J.P.; Rappé, A.K.; Shores, M.P.; Polyhedron 2018, 143, 193-200.

74. "Detection of an Energy-Transfer Pathway in Cr-Photoredox Catalysis," Higgins, R.F.; Fatur, S.M.; Damrauer, N.H.; Ferreira, E.M.; Rappé, A.K.; Shores, M.P. ACS Catalysis 2018, 9, 9216-9225.

58. "Vibrational Modes of Free Nanoparticles: From Atomic to Continuum Scales," Ramirez, F.; Heyliger, P.R.; Rappé, A.K.; Leisure, R.G. J. Acoust. Soc. Am., 2008, 123, 709-717.


57. "APT a Next Generation QM-Based Reactive Force Field Model," Rappé, A.K.; Bormann-Rochotte, L.M. Wiser, D.C.; Hart, J.R.; Pietsch, M.A.; Casewit, C.J.; Skiff, W.M. Mol. Phys., 2007, 105, 301-324.


56. "Breakdown of Frequency-Spectra Scaling of Si Nanoparticles," Ramirez, F.; Heyliger, P.R.; Rappé, A.K.; Leisure, R.G. Phys. Rev. B, 2007, 76, 085415.


55. "Density Functional Theory Study of Small Vanadium Oxide Clusters," Jakubikova, E.; Rappé, A.K.; Bernstein, E.R. J. Phys. Chem. A, 2007, 111, 12938-12943.


54. "Exploration of Basis Set Issues for Calculation of Intermolecular Interactions," Jakubikova, E.; Rappé, A.K.; Bernstein, E.R. J. Phys. Chem. A, 2006, 110, 9529-9541.


53. "Sketching a Path through the Hydrocarbon Oxidation Maze," Rappé, A.K. Mol. Phys.. 2003, 102, 289-299.

52. "Kinetics and Thermodynamics of H● Transfer from (η⁵-C₅R₅)Cr(CO)₃H (R = Ph, Me, H) to Methyl Methacrylate and Styrene," Tang, L.; Papish, E.T.; Abramo, G.P.; Norton, J.R.; Baik, M.H.; Friesner, R.A.; Rappé, A.K. J. Am. Chem. Soc. 2003, 125, 10093-10102.

51. "Mechanism of Chromyl Chloride Alkane Oxidation," Rappé, A.K.; Jaworska, M.. J. Am. Chem. Soc. 2003, 125, 13956-13957.

50. "Mechanism of Chromyl Chloride Epoxidation," Rappé, A.K.; Li, S. J. Am. Chem. Soc. 2003, 125,1188-1189.

49. "Ab Initio Calculation of Nonbonded Interactions: Are We There Yet?," Rappé, A.K.; Bernstein, E.R. J. Phys. Chem. A 2000, 104,6117-6128.

48. "Modeling Metal-Catalyzed Olefin Polymerization," Rappé, A.K.; Skiff, W.M.; Casewit, C.J. Chem. Rev. 2000, 100,1435-1456.

47. "Molecular Mechanics Studies of Coenzyme B₁₂ Complexes with Constrained Co-N(axial-base) Bond Lengths: Introduction of the Universal Force Field (UFF) to Coenzyme B₁₂ Chemistry and its Use to Probe the Plausibility of an Axial-Base-Induced, Ground-State Corrin Butterfly Conformational Steric Effect," Sirovatka, J.M.; Rappé, A.K.; Finke, R.G. Inorganica Chim. Acta 2000, 300-302,545-555.

46. "LReO₃ Epoxidizes, cis-Dihydroxylates, and Cleaves Alkenes as Well as Alkenylates Aldehydes: Toward an Understanding of Why," Pietsch, M.A.; Russo, T.V.; Murphy, R.B.; Martin, R.L.; Rappé, A.K. Organometallics 1998, 17, 2716-2719.

45. "π-Stacking Interactions Alive and Well In Proteins," McGaughey, G.B.; Gagné, M.; Rappé, A.K. J. Biol. Chem. 1998, 273, 15458-15463.

44. "Calorimetric Determination of Differential Integral Heats of Solution for a Set of Diastereomeric Salt Pairs," Buday, Z.; Rappé, A.K.; Lenz, T.G.. Chirality 1997, 9, 325-328.

43. "Evidence for a Ring-Opening Preequilibrium in the Exchange Reactions of Diosmacyclobutanes," Bender, B.R.; Ramage, D.L.; Norton, J.R.; Wiser, D.C.; Rappé, A.K.. J. Am. Chem. Soc. 1997, 119, 5628-5637.

42. "RFF, Conceptual Development of a Full Periodic Table Force Field for Studying Reaction Potential Surfaces," Rappé, A.K.; Pietsch, M.A.; Wiser, D.C.; Hart, J.R.; Bormann-Rochotte, L.M.; Skiff, W.M. Molecular Engineering 1997, 7, 385-400.

41. "π-Stacking as a Control Element in the (2-PhInd)₂Zr Elastomeric Polypropylene Catalyst," Pietsch, M.A.; Rappé, A.K. J. Am. Chem. Soc. 1996, 118, 10908-10909.

40. "Toward an Understanding of Zeolite Y as a Cracking Catalyst with the Use of Periodic Charge Equilibration, " Ramachandran, S.; Lenz, T.G.; Skiff, W.M.; Rappé, A.K. J. Phys. Chem. 1996, 100, 5898-5907.

39. "Vibrational Frequencies of Transition Metal Chloride and Oxo Compounds using Effective Core Potential Analytic Second Derivatives,: Russo, T.V.; Martin, R.L.; Hay, P.J.; Rappé, A.K. Inorg. Chem. 1995, 102, 9315-9321.

38. "Application of a Universal Force Field to Metal Complexes," Rappé, A.K.; Colwell, K.S.; Casewit, C.J. Inorg. Chem. 1993, 32,3438-3450.

37. "Predicted Structure Selectivity Trends: Propylene Polymerization with Substituted rac-(1,2-Ethylenebis(η⁵-indenyl))zirconium(IV) Catalysts," Hart, J.R.; Rappé, A.K. J. Am. Chem. Soc. 1993, 115, 6159-6164.
36. "Reply to Comment on: van der Waals Functional Forms for Molecular Simulations," Hart, J.R.; Rappé, A.K. J. Chem. Phys. 1993, 98, 2492.

35. "Theoretical Modeling of the Mechanism of Dioxygen Activation and Evolution by Tetranuclear Manganese Complexes," Proserpio, D.M.; Rappé, A.K.;Gorun, S.M. Inorganica Chim. Acta 1993, 213, 319-324.

34. "Σ Metathesis Reactions Involving Group 3 and 13 Metals. Cl₂MH + H₂ and Cl₂MCH₃ + CH₄, M = Al and Sc," Rappé, A.K.; Upton, T.H. J. Am. Chem. Soc. 1992, 114, 7507-7517.

33. "Ab Initio Calculation of the Magnetic Exchange Interactions in (μ-Oxo)diiron(III) Systems Using a Broken Symmetry Wave Function," Hart, J.R.; Rappé, A.K.; Gorun, S.M.; Upton, T.H. Inorg. Chem. 1992, 31, 5254-5259.

32. "Application of a Universal Force Field to Main Group Compounds," Casewith, C.J.; Colwell, K.S.; Rappé, A.K. J. Am. Chem. Soc. 1992, 114, 10046-10053.

31. "Application of a Universal Force Field to Organic Molecules," Casewith, C.J.; Colwell, K.S.; Rappé, A.K. J. Am. Chem. Soc. 1992, 114, 10035-10046.

30. "Asymmetric Alkylations on Chiral Formamidines. Molecular Mechanics Studies Relating to the Facial Selectivity of the Lithiated Intermediates," Castonguay, L.A.; Guiles, J.W.; Rappé, A.K.; Meyers, A.I. J. Org. Chem. 1992, 57, 3819-3821.

29. "Estimation of Magnetic Exchange Coupling Constants in Bridged Dimer Complexes," Hart, J.R.; Rappé, A.K.; Gorun, S.M.; Upton, T.H. J. Phys. Chem. 1992, 96, 6264-6269.

28. "Magnetic Interactions in a Three Center, Four Electron System," Hart, J.R.; Rappé, A.K.; Gorun, S.M.; Upton, T.H. J. Phys. Chem. 1992, 96, 6255-6263.

27. "Structure of Os(CO)₄(C₂H₄), an Osmacyclopropane," Bender, B.R.; Norton, J.R.; Miller, M.M.; Anderson, O.P.; Rappé, A.K. Organometallics 1992, 11, 3427-3434.

26. "UFF, a Full Periodic Table Force Field for Molecular Mechanics and Molecular Dynamics Simulations," Rappé, A.K.; Casewit, C.J.; Colwell, K.S.; Goddard, W.A.; Skiff, W.M. J. Am. Chem. Soc. 1992, 114, 10024-10035.

25. "van der Waals Functional Forms for Molecular Simulations," Hart, J.R.; Rappé, A.K J. Chem. Phys. 1992, 97, 1109-1115.

24. "Ziegler-Natta Catalysis. A Theoretical Study of the Isotactic Polymerization of Propylene," Castonguay, L.A.; Rappé, A.K J. Am. Chem. Soc. 1992, 114, 5832-5842.

23. "π-Stacking and the Platinum-Catalyzed Asymmetric Hydroformylation Reaction: A Molecular Modeling Study," Castonguay, L.A.; Rappé, A.K.; Casewit; C.J. J. Am. Chem. Soc. 1991, 113, 7177-7183.

22. "Charge Equilibration for Molecular Dynamics Simulations," Rappé, A.K.; Goddard, W.A. J. Phys. Chem. 1991, 95, 3358-3363.

21. "Insertion, H/D Exchange, and σ-Bond Metathesis Reactions of Acetylene with Cl₂ScH," Rappé, A.K. Organometallics 1990, 9, 466-475.

20. "Electronic and Molecular Structure of OTeF₅^-," Miller, P.K.; Abney, K.D.; Rappé, A.K.; Anderson, O.P.; Strauss, S.H. Inorg. Chem. 1988, 27, 2255-2261.
19. "Insertion of Carbon Monoxide into the Sc-H Bond of Cl₂ScH," Rappé, A.K. J. Am. Chem. Soc. 1987, 109, 5605-5613.

18. "Theoretical Study of the Hydrogenation of Metal-Ligand π Bonds: Reaction of Cl₂TiCH₂ with H₂ to Form Cl₂TiHCH₃," Rappé, A.K. Organometallics 1987, 6, 354-357.

17. "Activation of Dihydrogen by Scandium Ions," Rappé, A.K.; Upton, T.H. J. Chem. Phys. 1986, 85, 4400-4410.

16. "Calculation of the Electron Affinity of TeF₆," Rappé, A.K. J. Chem. Phys. 1986, 85, 6576-6578.

15. "Theoretical Characterization of Nitrogen Fixation: Effect of Ligand on the Initial Dinitrogen Activation," Rappé, A.K. Inorg. Chem. 1986, 25, 4686-4691.

14. "A Theoretical Basis for Low Barriers in Transition-Metal Complex 2π + 2π Reactions: The Isomerization of Cp₂TiC₃H₆ to Cp₂TiCH₂(C₂H₄)," Upton; T.H.; Rappé, A.K. J. Am. Chem. Soc. 1985, 107, 1206-1218.

13. "Reaction Energetics of a Dissociative Olefin Metathesis Mechanism for Dichlorotitanacyclobutane," Rappé, A.K.; Upton, T.H. Organometallics 1984, 3, 1440-1442.

12. "Theoretical Characterization of deNO_x Catalysis: The Initial Nitrogen Coupling Step ," Casewit, C.J.; Rappé, A.K. J. Catal 1984, 89, 250-255.

11. "Theoretical Characterization of Nitrogen Fixation: Initial Dinitrogen Activation," Rappé, A.K. Inorg. Chem. 1984, 23, 995-996.

10. "Vectorization of Quantum Chemical Algorithms: MC-SCF Procedures," Rappé, A.K. J. Comput. Chem. 1984, 5, 471-479.

9. "Hydrocarbon Oxidation by High-Valent Group VI Oxides," Rappé, A.K.; Goddard, W.A. J. Am. Chem. Soc. 1982, 104, 3287-3294.

8. "Olefin Metathesis. A Mechanistic Study of High-Valent Group VI Catalysts," Rappé, A.K.; Goddard, W.A. J. Am. Chem. Soc. 1982, 104, 448-456.

7. "Titanocyclobutane: Structural Considerations," Rappé, A.K.; Goddard, W.A. J. Am. Chem. Soc. 1982, 104, 297-299.

6. "Flexible d Basis Sets for Sc through Cu," Rappé, A.K.; Smedley, T.A.; Goddard, W.A. J. Phys. Chem. 1981, 85, 2607-2611.

5. "The Shape and Hamiltonian Consistent (SHC) Effective Potentials," Rappé, A.K.; Smedley, T.A.; Goddard, W.A. J. Phys. Chem. 1981, 85, 1662-1666.

4. "Bivalent Spectator Oxo Bonds in Metathesis and Epoxidation Alkenes," Rappé, A.K.; Goddard, W.A. Nature 1980, 285, 311-312.

3. "Mechanism of Metathesis and Epoxidation in Chromium and Molybdenum Complexes Containing Methyl-Oxo Bonds," Rappé, A.K.; Goddard, W.A. J. Am. Chem. Soc. 1980, 102, 5114-5115.

2. "Generalized Valence Bond Studies of the Electronic States of NiCH₂ and NiCH₃,"Goddard, W.A.; Rappé, A.K. J. Am. Chem. Soc. 1977, 99, 3966-3968.

1. "Methanation of CO over Ni catalyst: A theoretical study,"Goddard, W.A.; Walch, S.P.; Rappé, A.K; Upton, T.H.; Melius, C.F. J. Vac. Sci. Technol. 1977, 14, 416-418.