{"id":3698,"date":"2016-07-19T10:34:27","date_gmt":"2016-07-19T17:34:27","guid":{"rendered":"https:\/\/www.hmc.edu\/chemistry\/?page_id=3698"},"modified":"2016-07-19T10:34:27","modified_gmt":"2016-07-19T17:34:27","slug":"papers","status":"publish","type":"page","link":"https:\/\/www.hmc.edu\/chemistry\/faculty-staff\/cave\/papers\/","title":{"rendered":"Robert J. Cave Publications and Papers"},"content":{"rendered":"\n
\"A<\/a>
A free energy diagram illustrating how computed free energies of activation help explain kinetic differences for a model Claisen rearrangement.<\/figcaption><\/figure>\n\n\n\n

Publications<\/h2>\n\n\n\n

Publications While at Harvey Mudd College <\/em>(Undergraduate coauthors denoted with a *)<\/p>\n\n\n\n

Cave, R.J. \u201cSize-Inconsistency Effects in Molecular Properties for States with Valence-Rydberg Mixing: Low-Lying \u03c0\u00e8\u03c0* States of Ethylene and Butadiene,\u201d J. Chem. Phys. <\/em>1990<\/strong>, 92<\/em>, 2450.<\/p>\n\n\n\n

Anderson; M.A.*; Cave, R.J. \u201cCalculation of Excitation Energies Using Quasidegenerate Variational Perturbation Theory and Multireference-Averaged Coupled-Pair Functional Theory,\u201d Chem. Phys. <\/em>1991<\/strong>, 154<\/em>, 1.<\/p>\n\n\n\n

Cave R.J.; Perrott, M.* \u201cTheoretical Investigation of the Ground and Low-Lying Excited States of Butadiene Radical Cation,\u201d J. Chem. Phys. <\/em>1992<\/strong>, 96<\/em>, 3745.<\/p>\n\n\n\n

Cave, R.J.; Xantheas, S.; Feller, D. \u201cExploiting Regularity in Systematic Sequences of Wavefunctions Which Approach the Full CI Limit,\u201d Theor. Chim. Acta. <\/em>1992<\/strong>, 83<\/em>, 31.<\/p>\n\n\n\n

Cave, R.J.; Johnson, J.* \u201cA Theoretical Examination of the Rotamers of Hexatriene Radical Cation,\u201d J. Phys. Chem<\/em>. 1992<\/strong>, 96<\/em>, 5332.<\/p>\n\n\n\n

Dickey, R.P.*; Maurice, D.*; Cave, R.J.; Mawhorter, R. \u201cA Theoretical Investigation of the Geometries, Vibrational Frequencies, and Binding Energies of Several Alkali Halide Dimers,\u201d J. Chem. Phys. <\/em>1993, <\/strong>98, <\/em>2182.<\/p>\n\n\n\n

Goldstein, E.; Jin, S.; Carrillo, M.R.*; Cave, R.J.; \u201cAb Initio <\/em>Study of the Ground and Excited States of HCP and its Isomer HPC,\u201d J. Comput. Chem. <\/em>1993, <\/strong>14, <\/em>186.<\/p>\n\n\n\n

Cave, R.J.; Ono, I.A.* \u201cA Theoretical Investigation of the Geometries, Vibrational Frequencies, and Binding Energies of Several Mixed Alkali Halide Dimers,\u201d J. Chem. Phys. <\/em>1993<\/strong>, 99<\/em>, 9764.<\/p>\n\n\n\n

Hong, H.S.*; Cave, R.J. \u201cA Theoretical Investigation of the Stability of HPC,\u201d J. Phys. Chem. <\/em>1994<\/strong>, 98<\/em>, 10036.<\/p>\n\n\n\n

Keszthelyi, T.; Wilbrandt, R.; Cave, R.J.; Johnson, J.L.* \u201cResonance Raman Investigation of the Radical Cation of 1,3,5-Hexatriene,\u201d J.<\/em> Phys.<\/em> Chem. <\/em>1994<\/strong>, 98<\/em>, 5632.<\/p>\n\n\n\n

Cave, R.J.; Johnson, J.L.*, Anderson, M.A.* “Calculation of Electric Dipole Transition Moments Using Quasi-Degenerate Variational Perturbation Theory and Averaged Coupled-Pair Functional Theory,\u201d Int.<\/em> J.<\/em> Quantum<\/em> Chem.<\/em> 1994<\/strong>, 50<\/em>, 135.<\/p>\n\n\n\n

Cave, R.J.; Newton, M.D.; Kumar, K.; Zimmt, M.B. “Theoretical Study of Solvent Effects on the Electronic Coupling Element in Rigidly Linked Donor-Acceptor Systems,\u201d J. Phys. Chem. <\/em>1995, <\/strong>99<\/em>, 17501.<\/p>\n\n\n\n

Cave, R.J.; Newton, M.D. “Generalization of the Mulliken-Hush Treatment for the Calculation of Electron Transfer Matrix Elements,\u201d Chem. Phys. Lett. <\/em>1996<\/strong>, 249<\/em>, 15.<\/p>\n\n\n\n

T\u00f6rring, T.; Biermann, S.; Hoeft, J.; Mawhorter, R.; Cave, R.J.; Szemenyei, C.* “The Structure of Alkali Halide Dimers: A Critical Test of Ionic Models and New Ab Initio <\/em>Results,\u201d J. Chem. Phys. <\/em>1996<\/strong>, 104<\/em>, 8032.<\/p>\n\n\n\n

Cave, R.J.; Newton, M.D. \u201cCalculation of Electronic Coupling Matrix Elements for Ground and Excited State Electron Transfer Reactions: Comparison of the Generalized Mulliken-Hush and Block Diagonalization Methods,\u201d J.<\/em> Chem.<\/em> Phys.<\/em> 1997<\/strong>, 106<\/em>, 9213.<\/p>\n\n\n\n

Mawhorter, R.; Cave, R.J.; Pulham, C.; Biermann, S.; Hoeft, J.; T\u00f6rring, T. \u201cA Harmonic Potential Function for Lithium Sodium DiFlouride,\u201d J. Mol. Struct. <\/em>1997<\/strong>, 413-414<\/em>, 415.<\/p>\n\n\n\n

Newton, M.D.; Cave, R.J. \u201cMolecular Control of Electron and Hole Transfer Processes: Theory and Applications,\u201d in Molecular<\/em> Electronics, <\/em>J. Jortner and M. Ratner, eds. (Blackwell, Malden, MA, 1997).<\/p>\n\n\n\n

Cave, R.J. \u201cAb Initio Methods for the Description of Electronically Excited States: Survey of Methods and Select Results,\u201d in Modern Electronic Structure Theory and Applications in Organic Chemistry<\/em>, E. R. Davidson, ed. (World, New Jersey, 1997), p. 197.<\/p>\n\n\n\n

Henderson, T.M.*; Cave, R.J. \u201cAn Ab Initio <\/em>Study of Specific Solvent Effects on the Electronic Coupling Element in Electron Transfer Reactions,\u201d J. Chem. Phys. <\/em>1998<\/strong>, 109<\/em>, 7414.<\/p>\n\n\n\n

Hoffman, G.J.; Swafford, L.A.*; Cave, R.J. \u201cAn Ab<\/em> Initio<\/em> Study of the Mono- and Difluorides of Krypton,\u201d J. Chem. Phys. <\/em>1998<\/strong>, 109<\/em>, 10701.<\/p>\n\n\n\n

Miller, N.E.*; Wander, M.C.*; Cave, R.J. \u201cA Theoretical Study of the Electronic Coupling Element for Electron Transfer in Water,\u201d J. Phys. Chem. A<\/em>. 1999<\/strong>, 103<\/em>, 1084.<\/p>\n\n\n\n

Castner, E.W. Jr.; Kennedy, D.*; Cave, R.J. \u201cSolvent as Electron Donor: Donor\/Acceptor Coupling is a Dynamical Variable,\u201d J.<\/em> Phys.<\/em> Chem.<\/em> A.<\/em>2000<\/strong>, 104<\/em>, 2869.<\/em><\/p>\n\n\n\n

<\/em>Lappe, J.*; Cave, R.J. \u201cOn the Vertical and Adiabatic Excitation Energies of the21A(g), State of trans-1,3-butadiene,\u201d J. Phys. Chem. A.<\/em>2000,<\/strong>104<\/em>, 22294.<\/p>\n\n\n\n

Cave, R.J; Castner, E. W. Jr. \u201cTime-Dependent Density Functional Theory Investigation of the Ground and Excited States of Coumarins 102, 152, 153, and 343,\u201d J. Phys. Chem. A.<\/em>2002<\/strong>, 106<\/em>, 12117.<\/p>\n\n\n\n

Cave, R.J.; Burke, K.; Castner, E. W. Jr. \u201cTheoretical Investigation of the Ground and Excited States of Coumarin 151 and Coumarin 120,\u201d J.<\/em> Phys.<\/em> Chem.<\/em> A.<\/em>2002<\/strong>, 106<\/em>, 9294.<\/p>\n\n\n\n

Cukier, E.*; Daniels, S.*; Vinson, E.*; Cave, R.J. \u201cAre Hydrogen Bonds Unique Among Weak Interactions in Their Ability to Mediate Electronic Coupling?,\u201d J. Phys. Chem. A.<\/em>2002<\/strong>, 106<\/em>, 11240.<\/p>\n\n\n\n

Rust, M.*; Lappe, J.*; Cave, R. J. \u201cMultistate Effects in Calculations of the Electronic Coupling Element for Electron Transfer using the Generalized Mulliken-Hush Method,\u201d J. Phys. Chem. A.<\/em>2002<\/strong>, 106<\/em>, 3930.<\/p>\n\n\n\n

Cave, R.J.; Zhang, F.; Maitra, N.T.; Burke, K. \u201cA Dressed TDDFT Treatment of the 21Ag states of Butadiene and Hexatriene,\u201d Chem. Phys. Lett. <\/em>2004<\/strong>, 389<\/em>, 39.<\/p>\n\n\n\n

Maitra, N.T.; Zhang, F.; Cave, R.J.; Burke, K.; \u201cDouble Excitations within Time-Dependent Density Functional Theory Linear Response,\u201d J. Chem. Phys. <\/em>2004<\/strong>, 120, 5932.<\/p>\n\n\n\n

Cukier, E, Cave RJ, \u201cA Comparison of Through-Space and Through-Bond Coupling for Tunneling in Alkane Chains,\u201d Cukier, E, Cave RJ, Chem. Phys. Lett. <\/em>2005, <\/strong>402 (1-3): 186.<\/p>\n\n\n\n

Lappe, J, Cave, RJ, Newton, MD, Rostov, IV, \u201c<\/strong>A Theoretical Investigation of Charge Transfer in Several Substituted Acridinium Ions,\u201d <\/strong>J. Phys. Chem. B. <\/em>2005, <\/strong>109 (14): 6610.<\/p>\n\n\n\n

Kurlancheek, W.*; Cave, R. J. \u201cTunneling Through Weak Interactions: \u201cA Comparison of Through-Space-, H-bond-, and Through-Bond-Mediated Tunneling,\u201d J. Phys. Chem A, <\/em>2006<\/strong>, 110, 14018.<\/em><\/p>\n\n\n\n

Pheasant, S.*; Kouzelos, J. A.*; Van Ryswyk, H.; Cave, R. J. \u201cTheoretical Investigation of the Electronic Coupling Element in bis-Ruthenium Porphyrin Dimers,\u201d Molec. Simul. <\/em>2006<\/strong>, 32, 677.<\/p>\n\n\n\n

Subotnik, J. E., Yegenah, S., Cave, R. J., Ratner, M. A. \u201cConstructing Diabatic States from Adiabatic States: Extending Generalized Mulliken-Hush to Multiple Charge Centers with Boys Localization,\u201d J. Chem. Phys. <\/em>2008<\/strong>, 128, 244101.<\/p>\n\n\n\n

Cave, R. J. \u201cInducing Chirality with Circularly Polarized Light,\u201d Science<\/em>, 2009<\/strong>, 323, 1435.<\/p>\n\n\n\n

Subotnik, J. E., Cave, R. J., Steele, R. P., Shevni, N. \u201cThe Initial and Final States of Electron and Energy Transfer Processes: Diabatization as Motivated by System-Solvent Interactions,\u201d J. Chem. Phys. <\/em>2009<\/strong>, 130, 234102.<\/p>\n\n\n\n

Cave, R. J., Edwards, S. E., Kouzelos, J. A., Newton, M. D. \u201cReduced Electronic Spaces for Modeling Donor\/Acceptor Interactions,\u201d J. Phys. Chem. A, <\/em>2010<\/strong>, 114<\/em>, 14631.<\/p>\n\n\n\n

Cave, R.J; Newton, M. D. \u201cMulti-State Treatments of the Electronic Coupling in Donor-Bridge-Acceptor Systems: Insights and Caveats from a Simple Model,\u201d J. Phys. Chem. A, <\/em>2013, <\/strong>118, <\/em>7221.<\/p>\n\n\n\n

Cave, R. J.; Stanton, J. F.; \u201cBlock Diagonalization of the Equation-of-Motion Coupled Cluster Effective Hamiltonian: Treatment of Diabatic Potential Constants and Triple Excitations,\u201d J. Chem. Phys. <\/em>2014, <\/strong>140, <\/em>214112.<\/p>\n\n\n\n

Hartley, M. K.*; Vine, S.*; Walsh, E.*; Avrantinis, S.*; Daub, G.. W.; Cave, R. J. \u201cComparison of Relative Activation Energies Obtained by Density Functional Theory and the Random Phase Approximation for Several Claisen Rearrangements,\u201d J. Phys. Chem. B. <\/em>2015<\/strong>, DOI: 10.1021\/acs.jpcb.5b06646<\/a>.<\/p>\n\n\n\n

Cave, R. J.; Stanton, J. F. \u201cA Simple Quasi-diabatization Scheme Suitable for Spectroscopic Problems Based on One-Electron Properties of Interacting States,\u201dJ. Chem. Phys. <\/em>2016<\/strong>,DOI: 10.1063\/1.4940426<\/a><\/p>\n\n\n\n

Kron, K. J.*; Kosich, M.*; Cave R. J.; Vosburg, D. A. \u201cDivergent Diels\u2212Alder Reactions in the Biosynthesis and Synthesis of Endiandric-Type Tetracycles: A Computational Study,\u201dJ. Org. Chem.<\/i>2018<\/strong>,<\/b>DOI: 10.1021\/acs.joc.8b01594.<\/a><\/p>\n\n\n\n

Postdoctoral Publications<\/h2>\n\n\n\n

West, P.; Kramer, J.; Baxter, D.V.; Cave, R.J.; Baldeschwieler, J.D. \u201cChemical Applications of Scanning Tunneling Microscopy,” IBM Journal of Research and Development <\/em>1986<\/strong>, 30<\/em>, 484.<\/p>\n\n\n\n

Cave, R.J.; Baxter, D.V.; Goddard, W. A. III; Baldeschwieler J. D. \u201cTheoretical Studies of Electron-Transfer in Metal Dimers,” J. Chem. Phys<\/em>. 1987<\/strong>, 87<\/em>, 926.<\/p>\n\n\n\n

Cave, R.J.; Davidson, E.R. \u201cA Theoretical Investigation of Some Low-Lying Singlet States of 1,3-Butadiene,” J. Phys. Chem. <\/em>1987<\/strong>, 91<\/em>, 4481.<\/p>\n\n\n\n

Cave, R.J.; Davidson, E.R. \u201cA Theoretical Investigation of Several Low-Lying States of trans, trans <\/em>1,3,5-Hexatriene,” J. Phys. Chem. <\/em>1988<\/strong>, 92, <\/em>614.<\/p>\n\n\n\n

White, J.A.; Cave, R.J.; Davidson, E.R. \u201cAn Ab Initio Investigation of the Stabilization of Selected \u03b2- and \u03b1- substituted Ethyl and Methyl Cations,” J.<\/em> Am.<\/em> Chem. Soc. <\/em>1988<\/strong>, 110<\/em>, 6308.<\/p>\n\n\n\n

Cave, R.J.; Davidson, E.R. \u201cAn Ab Initio Investigation of Several Low-Lying States of all-trans <\/em>Octatetraene,” J. Phys. Chem. <\/em>1988<\/strong>, 92<\/em>, 2173.<\/p>\n\n\n\n

Cave, R.J.; Davidson, E.R. \u201cHylleraas Variational Perturbation Theory: Application to Correlation Problems in Molecular Systems,\u201d J.<\/em> Chem.<\/em> Phys<\/em>. 1988<\/strong>, 88<\/em>, 5770.<\/p>\n\n\n\n

Cave, R.J.; Davidson, E.R. \u201cAb Initio Estimates of 0-0 Transition Energies in Butadiene and Hexatriene,\u201d Chem. Phys. Lett.<\/em>, 1988<\/strong>, 148<\/em>, 190.<\/p>\n\n\n\n

Cave, R.J.; Davidson, E.R. \u201cQuasidegenerate Variational Perturbation Theory and the Calculation of First-order Properties from Variational Perturbation Theory Wavefunctions,\u201d J. Chem. Phys.<\/em>1988<\/strong>, 89<\/em>, 6798.<\/p>\n\n\n\n

Cave, R.J.; Davidson, E.R.; Sautet, P.; Canadell, E.; Eisenstein, E. \u201cA Theoretical Study of Models for X2Y2 Zintl Ions,\u201d J. Am. Chem. Soc. <\/em>1989<\/strong>, 111<\/em>, 8105.<\/p>\n\n\n\n

Graduate Publications<\/h2>\n\n\n\n

Allison, J.N.; Cave, R.J.; Goddard, W.A., III \u201cAlkali Oxides. Analysis of Bonding and Explanation of the Reversal of Ordering of the 2\u03a3 and 2\u03a0 States,\u201d J. Phys. Chem<\/em>. 1984<\/strong>, 88<\/em>, 1262.<\/p>\n\n\n\n

Siders, P.; Cave, R.J.; Marcus, R.A. \u201cA Model for Orientation Effects in Electron- Transfer Reactions,\u201d J. Chem. Phys<\/em>. 1984<\/strong>, 81<\/em>, 5613.<\/p>\n\n\n\n

Cave, R.J.; Siders, P.; Marcus, R.A. \u201cMutual Orientation Effects on Electron- Transfer Reactions between Porphyrins,\u201d J. Phys. Chem<\/em>., 1986<\/strong>, 90<\/em>, 1436.<\/p>\n\n\n\n

Cave, R.J.; Klippenstein, S.J; Marcus, R. A. \u201cA Semiclassical Model for Orientation Effects in Electron-Transfer Reactions,\u201d J. Chem. Phys<\/em>. 1986<\/strong>, 84<\/em>, 3089.<\/p>\n\n\n\n

Undergraduate Publications<\/h2>\n\n\n\n

<\/em>Guyer, K.L.; Barr, S.W.; Cave, R.J.; Weaver, M.J. `\u201dElectrode Kinetics and Double-Layer Structure at Solid Electrodes,” in Proceedings of the Third Symposium on Electrode Processes, 1979<\/strong><\/em>, eds. S. Bruckenstein et al. <\/em>(The Electrochemical Society, Princeton, N. J. 1980) p. 390.<\/p>\n\n\n\n

Yee, E.L.; Cave, R. J.; Guyer, K.L.; Tyma, P.D.; Weaver, M.J. \u201cA Survey of Ligand Effects Upon the Reaction Entropies of Some Transition Metal RedoxCouples,” J. Am. Chem. Soc.<\/em>, 1979<\/strong>, 101, <\/em>1131.<\/p>\n","protected":false},"excerpt":{"rendered":"

Publications Publications While at Harvey Mudd College (Undergraduate coauthors denoted with a *) Cave, R.J. \u201cSize-Inconsistency Effects in Molecular Properties […]<\/p>\n","protected":false},"author":1,"featured_media":0,"parent":166,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","meta":{"_acf_changed":false,"footnotes":""},"class_list":["post-3698","page","type-page","status-publish","hentry"],"acf":[],"_links":{"self":[{"href":"https:\/\/www.hmc.edu\/chemistry\/wp-json\/wp\/v2\/pages\/3698","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/www.hmc.edu\/chemistry\/wp-json\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/www.hmc.edu\/chemistry\/wp-json\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/www.hmc.edu\/chemistry\/wp-json\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/www.hmc.edu\/chemistry\/wp-json\/wp\/v2\/comments?post=3698"}],"version-history":[{"count":0,"href":"https:\/\/www.hmc.edu\/chemistry\/wp-json\/wp\/v2\/pages\/3698\/revisions"}],"up":[{"embeddable":true,"href":"https:\/\/www.hmc.edu\/chemistry\/wp-json\/wp\/v2\/pages\/166"}],"wp:attachment":[{"href":"https:\/\/www.hmc.edu\/chemistry\/wp-json\/wp\/v2\/media?parent=3698"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}