罗伯特J. 洞穴刊物及文件

A free energy diagram illustrating how computed free energies of activation help explain kinetic differences for a model Claisen rearrangement.

出版物

在太阳2平台期间 (本科生合著者以*号表示)

洞穴,R.J. “Size-Inconsistency Effects in 分子 Properties for States with Valence-Rydberg Mixing: Low-Lying πèπ* States of Ethylene and Butadiene,” J. 化学. 理论物理. 1990, 92, 2450.

Anderson; M.A.*; 洞穴,R.J. “Calculation of Excitation Energies Using Quasidegenerate Variational Perturbation 理论的y and Multireference-Averaged Coupled-Pair Functional 理论的y,” 化学. 理论物理. 1991, 154, 1.

洞穴R.J.; Perrott, M.* “理论的etical Investigation of the Ground and Low-Lying Excited States of Butadiene Radical Cation,” J. 化学. 理论物理. 1992, 96, 3745.

洞穴,R.J.; Xantheas, S.; Feller, D. “Exploiting Regularity in Systematic Sequences of Wavefunctions Which Approach the Full CI Limit,” 理论的. 詹. 学报. 1992, 83, 31.

洞穴,R.J.; 约翰逊, J.*“六三烯自由基阳离子旋转体的理论研究”， J. 理论物理. 化学. 1992, 96, 5332.

迪基,R.P.*; Maurice, D.*; 洞穴,R.J.; 马哈特,R. 几何学的理论研究, 振动频率, 几种碱卤化物二聚体的结合能,” J. 化学. 理论物理. 1993, 98, 2182.

戈尔茨坦,E.; Jin, S.; Carrillo, M.R.*; 洞穴,R.J.; “从头开始 HCP及其异构体HPC的基态和激发态研究 J. 第一版. 化学. 1993, 14, 186.

洞穴,R.J.; Ono, I.A.《太阳2注册平台》, 振动频率, 几种混合碱卤化物二聚体的结合能,” J. 化学. 理论物理. 1993, 99, 9764.

在香港,H.S.*; 洞穴,R.J. HPC稳定性的理论研究 J. 理论物理. 化学. 1994, 98, 10036.

Keszthelyi T.; Wilbrandt, R.; 洞穴,R.J.; 约翰逊, J.L.* “Resonance Raman Investigation of the Radical Cation of 1、3、5-Hexatriene。” J. 理论物理. 化学. 1994, 98, 5632.

洞穴,R.J.; 约翰逊, J.L.*，安德森，M.A.* “Calculation of Electric Dipole Transition Moments Using Quasi-Degenerate Variational Perturbation 理论的y and Averaged Coupled-Pair Functional 理论的y,” Int. J. 量子 化学. 1994, 50, 135.

洞穴,R.J.; 牛顿,米.D.; Kumar, K.; Zimmt, M.B. “理论的etical Study of Solvent Effects on the Electronic Coupling Element in Rigidly Linked Donor-Acceptor Systems,” J. 理论物理. 化学. 1995, 99, 17501.

洞穴,R.J.; 牛顿,米.D. “Generalization of the Mulliken-Hush Treatment for the Calculation of Electron Transfer Matrix Elements,” 化学. 理论物理. 列托语. 1996, 249, 15.

tor, T.; Biermann, S.; Hoeft, J.; 马哈特,R.; 洞穴,R.J.; Szemenyei, C.* “The 结构体ure of Alkali Halide Dimers: A Critical Test of Ionic Models and New 从头开始 结果,” J. 化学. 理论物理. 1996, 104, 8032.

洞穴,R.J.; 牛顿,米.D. “Calculation of Electronic Coupling Matrix Elements for Ground and Excited State Electron Transfer Reactions: Comparison of the Generalized Mulliken-Hush and Block Diagonalization Methods,” J. 化学. 理论物理. 1997, 106, 9213.

马哈特,R.; 洞穴,R.J.; Pulham, C.; Biermann, S.; Hoeft, J.; tor, T. “二氟化锂钠的调和势函数”， J. 摩尔. 结构体. 1997, 413-414, 415.

牛顿,米.D.; 洞穴,R.J. “分子 Control of Electron and Hole Transfer Processes: 理论的y and Applications,” in 分子 电子产品、 J. 乔特纳和M. 拉特纳,eds. (Blackwell, Malden, MA, 1997).

洞穴,R.J. “从头开始 Methods for the Description of Electronically Excited States: Survey of Methods and Select 结果,” in 现代电子结构理论及其在有机化学中的应用, E. R. 戴维森,艾德. (《太阳2平台》，新泽西，1997年)，p. 197.

亨德森,T.M.*; 洞穴,R.J. “An 从头开始 Study of Specific Solvent Effects on the Electronic Coupling Element in Electron Transfer Reactions,” J. 化学. 理论物理. 1998, 109, 7414.

霍夫曼,G.J.; Swafford, L.A.*; 洞穴,R.J. “An Ab 在开头 氪的一氟化物和二氟化物的研究 J. 化学. 理论物理. 1998, 109, 10701.

米勒,N.E.*; Wander, M.C.*; 洞穴,R.J. “A 理论的etical Study of the Electronic Coupling Element for Electron Transfer in Water,” J. 理论物理. 化学. A. 1999, 103, 1084.

Castner E.W. Jr.; Kennedy, D.*; 洞穴,R.J. “Solvent as Electron Donor: Donor/Acceptor Coupling is a Dynamical Variable,” J. 理论物理. 化学. A.2000, 104, 2869.

Lappe J.*; 洞穴,R.J. “On the Vertical and Adiabatic Excitation Energies of the21A(g), State of 反式-1,3-butadiene,” J. 理论物理. 化学. A.2000,104, 22294.

洞穴,R.J; Castner E. W. Jr. “Time-Dependent Density Functional 理论的y Investigation of the Ground and Excited States of Coumarins 102, 152, 153, 和343年,” J. 理论物理. 化学. A.2002, 106, 12117.

洞穴,R.J.; Burke, K.; Castner E. W. Jr. “理论的etical Investigation of the Ground and Excited States of Coumarin 151 and Coumarin 120,” J. 理论物理. 化学. A.2002, 106, 9294.

Cukier E.*; Daniels, S.*; Vinson, E.*; 洞穴,R.J. “Are Hydrogen Bonds Unique Among Weak Interactions in Their Ability to Mediate Electronic Coupling?,” J. 理论物理. 化学. A.2002, 106, 11240.

锈蚀、米.*; Lappe J.*; 洞穴,R. J. “Multistate Effects in Calculations of the Electronic Coupling Element for Electron Transfer using the Generalized Mulliken-Hush Method,” J. 理论物理. 化学. A.2002, 106, 3930.

洞穴,R.J.; Zhang, F.; Maitra N.T.; Burke, K. 丁二烯和己三烯21Ag态的修饰TDDFT处理 化学. 理论物理. 列托语. 2004, 389, 39.

Maitra N.T.; Zhang, F.; 洞穴,R.J.; Burke, K.; “Double Excitations within Time-Dependent Density Functional 理论的y Linear Response,” J. 化学. 理论物理. 2004, 120, 5932.

Cukier E, 洞穴RJ, “A Comparison of Through-Space and Through-Bond Coupling for Tunneling in Alkane Chains,“Cukier E, 洞穴RJ, 化学. 理论物理. 列托语. 2005, 402 (1-3): 186.

Lappe J洞穴，RJ牛顿，M。D, Rostov, IV, “A 理论的etical Investigation of Charge Transfer in Several Substituted Acridinium Ions,” J. 理论物理. 化学. B. 2005, 109 (14): 6610.

Kurlancheek W.*; 洞穴,R. J. “通过弱相互作用的隧道”:通过空间的比较, H-bond -, 以及通过键介导的隧道作用,” J. 理论物理. 化学, 2006, 110, 14018.

野鸡,年代.*; Kouzelos, J. A.*; Van Ryswyk, H.; 洞穴,R. J. “理论的etical Investigation of the Electronic Coupling Element in bis-Ruthenium Porphyrin Dimers,” 摩尔ec. 同时. 2006, 32, 677.

J·萨波尼克. E.叶根纳，S.洞穴，R. J.拉特纳，M. A. “Constructing Diabatic States from Adiabatic States: Extending Generalized Mulliken-Hush to Multiple Charge Centers with Boys Localization,” J. 化学. 理论物理. 2008, 128, 244101.

洞穴,R. J. “用圆偏振光诱导手性” 科学, 2009, 323, 1435.

J·萨波尼克. E.洞穴，R. J.斯蒂尔，R. P.谢夫尼，n.n. “The Initial and Final States of Electron and Energy Transfer Processes: Diabatization as Motivated by System-Solvent Interactions,” J. 化学. 理论物理. 2009, 130, 234102.

洞穴,R. J.爱德华兹，S. E.库泽洛斯，J. A.牛顿，M。. D. “减少电子空间模拟供体/受体相互作用，” J. 理论物理. 化学. A, 2010, 114, 14631.

洞穴,R.J; 牛顿,米. D. “Multi-State Treatments of the Electronic Coupling in Donor-Bridge-Acceptor Systems: Insights and 洞穴ats from a Simple Model,” J. 理论物理. 化学. A, 2013, 118, 7221.

洞穴,R. J.; Stanton, J. F.; “Block Diagonalization of the Equation-of-Motion Coupled Cluster Effective Hamiltonian: Treatment of Diabatic Potential Constants and Triple Excitations,” J. 化学. 理论物理. 2014, 140, 214112.

哈特利,M. K.*; Vine, S.*; Walsh, E.*; Avrantinis, S.*; Daub, G.. W.; 洞穴,R. J. “Comparison of Relative Activation Energies Obtained by Density Functional 理论的y and the Random Phase Approximation for Several Claisen Rearrangements,” J. 理论物理. 化学. B. 2015, DOI: 10.1021 / acs.jpcb.5b06646.

洞穴,R. J.; Stanton, J. F. “A Simple Quasi-diabatization Scheme Suitable for Spectroscopic Problems Based on One-Electron Properties of Interacting States,”J. 化学. 理论物理. 2016,DOI: 10.1063/1.4940426

克隆亚麻,K. J.*; Kosich, M.*; 洞穴R. J.; Vosburg, D. A. “Divergent Diels−Alder Reactions in the Biosynthesis and Synthesis of Endiandric-Type Tetracycles: A 第一版ational Study,”J. Org. 化学.2018,DOI: 10.1021 / acs.穆南加.8b01594.

博士后的出版物

西方,P.; Kramer, J.; Baxter, D.V.; 洞穴,R.J.; Baldeschwieler, J.D. “扫描隧道显微镜的化学应用”， IBM研究与发展杂志 1986, 30, 484.

洞穴,R.J.; Baxter, D.V.; Goddard, W. A. III; Baldeschwieler J. D. 金属二聚体中电子转移的理论研究 J. 化学. 理论物理. 1987, 87, 926.

洞穴,R.J.; Davidson, E.R. “A 理论的etical Investigation of Some Low-Lying Singlet States of 1,3-Butadiene,” J. 理论物理. 化学. 1987, 91, 4481.

洞穴,R.J.; Davidson, E.R. 若干低洼状态的理论考察 反式,反式 1、3、5-Hexatriene。” J. 理论物理. 化学. 1988, 92, 614.

白色,J.A.; 洞穴,R.J.; Davidson, E.R. “An 从头开始 Investigation of the Stabilization of Selected β- and α- substituted Ethyl and Methyl Cations,” J. Am. 化学. Soc. 1988, 110, 6308.

洞穴,R.J.; Davidson, E.R. “对几个低洼状态的从头算研究”反式 Octatetraene。” J. 理论物理. 化学. 1988, 92, 2173.

洞穴,R.J.; Davidson, E.R. “Hylleraas Variational Perturbation 理论的y: Application to Correlation Problems in 分子 Systems,” J. 化学. 理论物理. 1988, 88, 5770.

洞穴,R.J.; Davidson, E.R. “从头开始 Estimates of 0-0 Transition Energies in Butadiene and Hexatriene,” 化学. 理论物理. 列托语., 1988, 148, 190.

洞穴,R.J.; Davidson, E.R. “Quasidegenerate Variational Perturbation 理论的y and the Calculation of First-order Properties from Variational Perturbation 理论的y Wavefunctions,” J. 化学. 理论物理.1988, 89, 6798.

洞穴,R.J.; Davidson, E.R.; Sautet, P.; Canadell, E.; Eisenstein, E. X2Y2 Zintl离子模型的理论研究 J. Am. 化学. Soc. 1989, 111, 8105.

毕业论文

艾莉森,J.N.; 洞穴,R.J.; Goddard, W.A.“碱氧化物”. Analysis of Bonding and Explanation of the Reversal of Ordering of the 2Σ and 2Π States,” J. 理论物理. 化学. 1984, 88, 1262.

横梁,P.; 洞穴,R.J.; Marcus, R.A. 电子转移反应中取向效应的模型，" J. 化学. 理论物理. 1984, 81, 5613.

洞穴,R.J.; 横梁,P.; Marcus, R.A. “Mutual 取向 Effects on Electron- Transfer Reactions between Porphyrins,” J. 理论物理. 化学., 1986, 90, 1436.

洞穴,R.J.; Klippenstein, S.J; Marcus, R. A. “A Semiclassical Model for 取向 Effects in Electron-Transfer Reactions,” J. 化学. 理论物理. 1986, 84, 3089.

本科论文

盖伊,K.L.; Barr, S.W.; 洞穴,R.J.; Weaver, M.J. “固体电极的电极动力学和双层结构”，载于第三届电极工艺研讨会论文集， 1979, eds. S. Bruckenstein 等. 电化学学会，普林斯顿，N. J. 1980) p. 390.

绮,E.L.; 洞穴,R. J.; 盖伊,K.L.; Tyma, P.D.; Weaver, M.J. “A Survey of Ligand Effects Upon the Reaction Entropies of Some Transition Metal RedoxCouples,” J. Am. 化学. Soc., 1979, 101, 1131.