Publications of Mark S. Gordon as of 18th Jun. 2013

Supplementary Material for selected publications

134. J.J.P. Stewart and M.S. Gordon, "Ab Initio and Semi-Empirical Calculations on the Oxyhalides of Silicon", Phosphorus, Sulfur and Silicon, 47, 105 (1990).

135.S. Koseki and M.S. Gordon, "Calculated Oscillator Strengths Between Vibrational Levels of the Rotational and Trans-Bending Modes in the Ground and Lowest Excited States of Disilene", J. Phys. Chem., 94, 3427 (1990).

136. T.L. Windus, M.S. Gordon, L.P. Davis, and L.W. Burggraf, "Pseudorotation in Penacoordinated Silicon Anions. I. The Prototypical SiH5-", J. Am. Chem. Soc.,112, 7167 (1990).

137. J.A. Boatz and M.S. Gordon, "Predicted Heats of Formation for Methyl-Substituted Disilanes", J. Phys. Chem., 94, 3874 (1990).

138. M.S. Gordon and L.R. Pederson, "Thermal Decomposition Pathways of Silanol", J. Phys. Chem., 94, 5527 (1990).

139. D.G. Truhlar and M.S. Gordon, "From Force Fields to Dynamics:Classical and Quantal Paths", Science, 249, 491 (1990).

140. J.A. Boatz and M.S. Gordon, ""Predicted Enthalpies of Formation for Silaethylene, Methylsilylene, Disilene, and Silylsilylene", J. Phys. Chem., 94, 7331 (1990).

141.M.S. Gordon, M.T. Carroll, L.P. Davis, and L.W. Burggraf, "Structure and Stability of Hexacoordinated Sila-Di-Anions", J. Phys. Chem., 94, 8125 (1990).

142.J.A. Boatz, M.S. Gordon and L.R. Sita, "Theoretical Studies of the Metallocyclopropenes c-[MX2C2H2] (M=C,Si,Ge,Sn; X=H,F), J. Phys. Chem., 94, 5488 (1990).

143.Z. Mielke, L. Andrews, K.A. Nguyen and M.S. Gordon, "Matrix Infrared Spectra of Isomers of the Phosphorusoxysulfide, P4S3O", Inorg. Chem., 29 5096 (1990).

144.K.A. Nguyen, M.S. Gordon and D.G. Truhlar, "The Effect of Hydration and Dimerization on the Formamidine Rearrangement", J. Am. Chem. Soc., 113, 1596 (1991).

145.M.S. Gordon, K.A. Nguyen, and M.T. Carroll, "The Structure and Bonding in Group IV [1.1.1] Propellanes", Polyhedron, 10, 1247 (1991).

146.J.H. Jensen and M.S. Gordon, "Splicing I.Using Mixed Basis Sets in Ab Initio Calculations", J. Comp. Chem., 12, 421 (1991).

147.M.S. Gordon, T.J. Packwood, M.T. Carroll, and J.A. Boatz, "Structure, Bonding, and Relative Stabilities of Four-Membered Disiletane Rings", J. Phys. Chem., 95, 4332 (1991).

148.R. Damrauer, M. Krempp, M.W. Schmidt, and M.S. Gordon, "The Gas Phase Chemistry of the Dimethylaluminum Oxide Ion and Related Aluminum Oxide Ions:Comparison of Reactivity with Siloxide Ions", J. Am. Chem. Soc., 113, 2393 (1991).

149.M.W. Schmidt, K.A. Nguyen, M.S. Gordon, and J.A. Montgomery, Jr., "A Systematic Survey of Cyclic Silicon-Oxygen Compounds", J. Am. Chem. Soc., 113, 5998 (1991).

150.K.A. Nguyen, M.S. Gordon, G.T. Wang and J.B. Lambert, "Stabilization of Beta Positive Charge by Silicon, Germanium, or Tin", Organomet., 10, 2798 (1991).

151.T. Cundari and M.S. Gordon, "The Principle Resonance Contributors to High Valent Transition Metal Alkylidene Complexes", J. Am. Chem. Soc., 113, 5231 (1991).

152.M.S. Gordon, M.T. Carroll, J.H. Jensen, L.P. Davis, L.W. Burggraf and M. Guidry, "The Nature of the Si-N Bond in Silatranes", Organomet., 10, 2657(1991).

153.T.L. Windus, M.S. Gordon, L.P. Davis, and L.W. Burggraf, "A New Twist on Pseudorotation", J. Am. Chem. Soc., 113, 5231 (1991).

154.D.R. Gano, Jerry A. Boatz and M.S. Gordon, "An Ab Initio Study of Some Methylene and Silylene Insertion Reactions", J. Am. Chem. Soc., 113, 6711 (1991).

155.M.W. Schmidt and M.S. Gordon, "Reactions of HCSi- with Triatomic Molecules", J. Am. Chem. Soc., 113, 5244 (1991).

156.J.A. Boatz and M.S. Gordon, "Predicted Enthalpies of Formation for Methyl Substituted Silaethylenes and Disilenes", J. Phys. Chem., 95, 7244 (1991).

157.K.A. Nguyen, M.T. Carroll and M.S. Gordon, "Structures and Bonding of Group IV Sulfur and Oxygen Propellane Derivatives", J. Am. Chem. Soc., 113, 7924 (1991).

158.J.H. Jensen and M.S. Gordon, "The Conformational Potential Energy Surface of Glycine", J. Am. Chem. Soc., 113, 7917 (1991).

159.H. Koizumi, G.C. Schatz, and M.S. Gordon, "An Analytical Representation of the Lowest Potential Energy Surface for the Reaction O(3P) + HCl (X 1∑+) --> OH(X2∏) + Cl(2P)", J. Chem. Phys., 95, 6421 (1991).

160.T.R. Cundari and M.S. Gordon, "Theoretical Investigations of Olefin Metathesis Catalysts", Organomet., 11, 55 (1992).

161.T.R. Cundari and M.S. Gordon, "High Valent Transition Metal Alkyldene Complexes:Effect of Ligand and Substituent Modification", J. Am. Chem. Soc., 114, 539 (1992).

162.Thomas R. Cundari and Mark S. Gordon, "The Nature of the Transition Metal-Silicon Double Bond", J. Phys. Chem., 96, 631 (1992).

163.T.L. Windus, M.T. Carroll, and M.S. Gordon, "Molecular and Electronic Structure Of MH5 and MH5- Compounds", Inorg. Chem., 31, 825 (1992).

164.R. Becerra, H.M. Frey, B.P. Mason, R. Walsh, and M.S. Gordon, "Experimental and Theoretical Evidence in Support of an Intermediate Complex in the Insertion Reaction of Silylene Into Silane", J. Am. Chem. Soc., 114, 2751 (1992).

165.Y. Pang, A. Schneider, T.J. Barton, M.S. Gordon, and M.T. Carroll, “Synthesis and Structure of a Tetrasilacyclohexyne”, J. Am. Chem. Soc., 114, 4920 (1992).

166.T.L. Windus and M.S. Gordon, "A Detailed Analysis of Pseudorotation in PH4F", Theoretica Chimica Acta, 83, 21 (1992).

167.N. Matsunaga, T.R. Cundari, M.W. Schmidt, and M.S. Gordon, "A Comparative Study of the Bonding in Heteroatom Analogues of Benzene", Theoret. Chim. Acta, 83, 57 (1992).   

168.T.R. Cundari and M.S. Gordon, "Strategies for the Design of Transition Metal-Silicon Double Bonds, Organomet., 11, 3122 (1992).

169.M.S. Gordon, L.W. Burggraf, and L.P. Davis, "Theoretical Studies of Hypervalent Silicon Anions", Advances in Gas Phase Ion Chemistry, Vol. 1, pp. 203-223, 1992, JAI Press.

170.M.S. Gordon, J.H. Jensen, and K.K. Baldridge, "The Mechanism for Dipeptide Formation in the Gas Phase", J. Phys. Chem., 96, 8340 (1992).

171.T.L. Windus and M.S. Gordon, "Double Bonds Between Group IV Elements", J. Am. Chem. Soc., 114, 9559 (1992).

172. M.S. Gordon, L.P. Davis, and L.W. Burggraf, "A Theoretical Study of[X-SiH3-Y-SiH3-X]- Bridge Compounds", Int. J. Quantum Chem., 44, 691 (1992).

173.S. Koseki, M.S. Gordon, M.W. Schmidt, and T. Takada, "The Potential Energy Surface for the Dissociation of Bridged Disilyne", Chem. Phys. Lett.,200, 303 (1992).

174.S. Koseki, M.W. Schmidt, M.S. Gordon, and T. Takada, "MCSCF/6-31G(d,p) Calculations of One-Electron Spin-Orbit Coupling Constants in Diatomic Molecules", J. Phys. Chem., 96, 10768 (1992).

175. K.A. Nguyen, M.S. Gordon, J.A. Montgomery, Jr., H.H. Michels, and D.R. Yarkony, "Theoretical Studies of Spin-Forbidden Radiationaless Decay in Polyatomic Systems. II: Radiationless Decay of a-N2O2", J. Chem. Phys., 98, 3845 (1993).

176. M.A. Vincent, J.N.L. Connor, M.S. Gordon, and G.C. Schatz, "Ab Initio Electronic Structure Calculations of Transition States and Barrier Heights for the ClHCl and HCl2 Systems, Chem. Phys. Lett., 203, 415 (1993).

177. M.S. Gordon, M.T. Carroll, L.P. Davis, and L.W. Burggraf, "Theoretical Studies of Hypervalent Silicic Acid Compounds", Comp. Mater. Sci., 1, 161 (1993).

178. M.S. Gordon, Y. Xie, Y. Yamaguchi, R.S. Grev, and H.F. Schaefer III, "The Insertion Reactions of Monovalent Silicon: A Nonvanishing Barrier for the Silylyne Plus Hydrogen Reaction SiH + H2", J. Am. Chem. Soc., 115, 1503 (1993).

179. S. Su and M.S. Gordon, "Theoretical Study of the Insertions of SiH2 and SiMe2 into Water", Chem. Phys Lett., 204, 306 (1993).

180. Y. Pang, S.A. Petrich, V.G. Young, Jr., M.S. Gordon, and T.J. Barton, “Syntheses and Structure of 8-, 7- and 6-Membered Silacycloallenes”, J. Am. Chem. Soc., 115, 2534 (1993).

181. T.R. Cundari and M.S. Gordon, "Small Molecule Elimination from Group IVB Amido Complexes", J. Am. Chem. Soc., 115, 4210 (1993).

182. R. Damrauer, M. Krempp, M.W. Schmidt, and M.S. Gordon, "Computational and Experimental Studies of Four-Coordinate Aluminum: Kinetic Studies of Aluminate Reactions with Acids", J. Am. Chem. Soc., 115, 5218 (1993).

183. M.S. Gordon, H.B. Schlegel, and J.S. Francisco, "Reaction Energetics in Silicon Chemistry", Advances in Silicon Chemistry", 2, 137 (1993).

184. M.W. Schmidt, K.K. Baldridge, J.A. Boatz, S.T. Elbert, M.S. Gordon, J.H. Jensen, S. Koseki, N. Matsunaga, K.A. Nguyen, S. Su, T.L. Windus, M. Dupuis, and J.A. Montgomery, Jr., "The General Atomic and Molecular Electronic Structure System", J. Comp. Chem., 14, 1347 (1993).

185. R. Damrauer, M. Krempp, and M.S. Gordon, "The Effect of Alkyl Substitution on the Gas Phase Acidity of Silanol", J. Phys. Chem. ,97, 7820 (1993).

186. M.S. Gordon and M.W. Schmidt, "Does Methane Invert Through Square Planar?", J. Am. Chem. Soc., 115, 7486 (1993).

187. G.A. Kraus, J. Li, M.S. Gordon and J. Jensen, “Regiocontrol by Remote Substituents. An Enantioselective Total Synthesis of Frenolicin B via a Highly Regioselective Diels-Alder Reaction”, J. Am. Chem. Soc., 115, 5859 (1993).

188. D.G. Musaev, K. Morokuma, N. Koga, K.A. Nguyen, M.S. Gordon, and T.R. Cundari, “An Ab Initio Study of the Molecular and Electronic Structure of CoCH2+ and the Reaction Mechanism: CoCH2+ + H2”, J. Phys.Chem., 97, 11435 (1993).

189. T.L. Windus, M.W. Schmidt, and M.S. Gordon, “Parallel Algorithm for Analytic Hessians. I. Small Scale Algorithm”, Chem. Phys. Lett., 216, 375 (1993).

190. M.L. Hoppe, R.M. Laine, J. Kampf, M.S. Gordon, and Larry W. Burggraf, “Ba[Si(OCH2CH2O)3], a Hexaalkoxysilicate Synthesized from SiO2”, Angew. Chemie (Int. Eng. Ed.), 32, 382 (1993)

191. H. Shimizu and M.S. Gordon, “A Beta Silicon Effect on Singlet Carbene Stability”, Organomet., 113, 186 (1994).

192. J.H. Jensen, K. Morokuma, and M.S. Gordon, “Pathways for Elimination of H2 From Ethylene: A Theoretical Study”, J. Chem. Phys., 100, 1981 (1994).

193. T.L. Windus, M.S. Gordon, L.P. Davis, and L.W. Burggraf, “Theoretical Study of Pseudorotation of Pentacoordinated Silicon Anions: SiH5-nXn-(X = F, Cl), J. Am. Chem. Soc., 116, 3568 (1994).

194. K.A. Nguyen, M.S. Gordon, and K. Raghavachari, “Mechanisms and Energetics of the Reaction of Si+ with CH3SiH3”, J. Phys. Chem., 98, 6704 (1994).

195. K.A. Nguyen, M.S. Gordon, and J.A. Boatz, "The Inversion of Bicyclobutane and Bicyclodiazoxane", J. Am. Chem. Soc., 116, 9241 (1994).

196.T.R. Cundari and M.S. Gordon, "The Electronic Structure of Transition Metal Disilene Complexes", J. Mol. Struct. (THEOCHEM), 313, 47 (1994).

197. J.H. Jensen, P.N. Day, M.S. Gordon, H. Basch, D. Cohen, D.R. Garmer, M. Kraus, and W.J. Stevens, “An Effective Fragment Method for Modeling Intermolecular Hydrogen Bonding Effects on Quantum Mechanical Calculations”, ACS Symposium Series (569) on Modelling the Hydrogen Bond, D.A. Smith, Ed., ch. 9, 1994

198. T.L. Windus, M.W. Schmidt, and M.S. Gordon, “Parallel Algorithm for Integral Transformations and GUGA MCSCF”, Theor. Chim. Acta, 89, 77 (1994).

199. W.R. Kwochka, R. Damrauer, M.W. Schmidt and M.S. Gordon, “Synthetic and Computational Studies of Silametacyclophanes: Macrocyclic Cage Compounds”, Organomet.,13, 3728 (1994).

200. K.A. Nguyen, M.S. Gordon, J.A. Montgomery, and H.H. Michels, “Structures, Bonding, and Energetics of N2O2 Isomers”, J. Phys. Chem., 98, 10072 (1994).

201. N. Matsunaga and M.S. Gordon, “Stabilities and Energetics of Inorganic Benzene Isomers: Prismanes”, J. Am. Chem. Soc., 116, 11407 (1994).

202. T.L. Windus, M.W. Schmidt, and M.S. Gordon, “Theoretical Investigation of Azaphosphatranes”, J. Am. Chem. Soc., 116, 11449 (1994).

203. G.A. Kraus, J. Li, M.S. Gordon, and J.H. Jensen, “Regiocontrol by Remote Substituents: A Direct Total Synthesis of Racemic Hongconin”, J. Org. Chem., 59, 2219 (1994).

204. M.S. Gordon, “Main Group Organometallic Chemistry: Bonding, Structure and Reactivity:, in Modern Electronic Structure Theory, Vol. 2, D.R Yarkony, Ed., Chapter 6, World Scientific Pub., 1995.

205. T.L. Windus, M.W. Schmidt and M.S. Gordon, “Parallel Implementation of the Electronic Structure Code GAMESS”, ACS Symposium Series on Parallel Computing in Chemistry (# 592) , T. Mattson, Ed., Chapter 2, 1995(INVITED).

206. K.K. Baldridge, M.S. Gordon, J.H. Jensen, N. Matsunaga, M.W. Schmidt, T.L. Windus, J.A. Boatz, and T.R. Cundari, “Aplications of Parallel GAMESS”, ACS Symposium Series on Parallel Computing in Chemistry (# 593), T. Mattson, Ed., Chapter 3, 1995 (INVITED).

207. M.S. Gordon, L.A. Pederson, R. Bakhtiar and D.B. Jacobson, “An Ab Initio Molecular Orbital Investigation of the Unimolecular Decomposition of CH3SiH2+”, J. Phys. Chem., 99, 148(1995).

208. M.S. Gordon and W. Nelson, “Addition of SiF2 and SiCl2 to Ethylene”, Organomet., 14, 1067 (1995).

209. G.A. Kraus, J. Li, M.S. Gordon, and J.H. Jensen, “Direct Total Synthesis of Frenolicin B and Kalafungin via Highly Regioselective Diels-Alder Reactions”, J. Org. Chem., 60, 1154 (1995).

210. T. Kudo and M.S. Gordon, “The Molecular and Electronic Structure of TiH2”, J. Chem. Phys., 102, 6806 (1995).

211. J.H. Jensen and Mark S. Gordon, “Ab Initio Localized Charge Distributions: Theory and a Detailed Analysis of the Water Dimer Hydrogen Bond”, J. Phys. Chem., 99, 8091 (1995).

212. P.N. Day and M.S. Gordon, “The Uncatalyzed Hydrosilation Reaction”, Theor. Chim. Acta, 91, 31 (1995).

213. K.A. Nguyen and M.S. Gordon, “The Isomerization of Bicyclobutane to Butadiene”, J. Am. Chem. Soc., 117, 3835 (1995).

214. M.S. Gordon and S.R. Kass, “CHN2- : A Biradical Anion and A New Type of Reactive Intermediate”, J. Phys. Chem., 99, 6548 (1995).

215. H. Shimizu, M.S. Gordon, R. Damrauer, and R.A.J. O’Hair, “The Potential Energy Surface of the Reaction Silaformyl Anion + CO2”, Organomet., 14, 2664 (1995).

216. T. Kudo and M.S. Gordon, “The Molecular and Electronic Structures of TiH3X Compounds”, J. Phys. Chem., 99, 9340 (1995).

217. T. Taketsugu and M.S. Gordon, “Dynamic Reaction Coordinate Analysis: An Application to SiH4 + H--> SiH5-”, J. Phys. Chem., 99, 8467 (1995).

218. S. Webb and M.S. Gordon, “The Dimerization of TiH4”, J. Am. Chem. Soc., 117, 7195 (1995).

219. M.W. Schmidt, T.L. Windus, and M.S. Gordon, “Structural Trends in SIlicon Atranes:”, J. Am. Chem. Soc., 117, 7480 (1995).

220. J.H. Jensen and M.S. Gordon, “On the Number of Water Molecules Necessary to Stabilize the Glycine Zwitterion”, J. Am. Chem. Soc., 117, 8159 (1995).

221. R. Becerra, H.M. Frey, B.P. Mason, R. Walsh, and M.S. Gordon, “The Prototype Si-H Insertion Reaction of Silylene with Silane. Absolute Rate Constants, Temperature Dependence, RRKM Modelling and the Potential Energy Surface”, JCS Far. Trans. 91, 2723 (1995).

222. T. Taketsugu and M.S. Gordon,“Dynamic Reaction Path Study of SiH4 + H--> SiH5-and the Berry Pseudorotation Mechanism”, J. Phys. Chem., 99, 14597 (1995).

223. G. Chaban, D.R. Yarkony, and M.S. Gordon, “On the Structure and Stability of Geometrical Isomers of N3F”, J. Chem. Phys., 103, 7983 (1995).

224. T. Taketsugu and M.S. Gordon, “Dynamic Reaction Path Analysis Based on an Intrinsic Reaction Coordinate”, J. Chem. Phys., 103, 10042 (1995).

225. T.J. Barton, J. Lin, S.I. Maghsoodi, M.D. Power, X. Zhang, Z. Ma, H. Shimizu, and M.S. Gordon, “Thermally-Induced 1,2-Shifts to Convert Olefins to Carbenes: Does Silicon Do it?If So, Why Not Carbon?”, J. Am. Chem. Soc., 117, 11695 (1995).

226. H. Shimizu and M.S. Gordon, “The Isomerization of Silylallene”,Organomet., 14, 3827 (1995).

227. S. Koseki, N. Matsunaga, M.W. Schmidt and M.S. Gordon, “Main Group Effective Nuclear Charges for Spin-Orbit Coupling Calculations”, J. Phys. Chem., 99, 12764 (1995).

228. N. Matsunaga and M.S. Gordon,“A Theoretical Study of NH4-and PH4-”, J. Phys. Chem., 99, 12773 (1995).

229. T.L. Windus, M.W. Schmidt, and M.S. Gordon, “Parallel Processing With the Ab Initio Program GAMESS”, in Toward Teraflop Computing and New Grand Challenge Applications, R.J. Kalia and P. Vashishta, Eds., Nova Science Publishers (New York), 1995, 9.189.

230. G. Chaban and M.S. Gordon,“The Structure and Stability of M-H2 Complexes”, J. Phys. Chem., 100, 95 (1996).

231. M.S. Gordon and T.R. Cundari, “Effective Core Potential Studies of Transition Metal Bonding, Structure, and Reactivity”, Coord. Chem. Revs., 146, 87 (1996) (INVITED)

232. M.S. Gordon, “Hydrogen Transfer in 7-Azaindole”, J. Phys. Chem., 100, 3974 (1996).

233. “J.A. Boatz and M.S. Gordon, “Bond-Stretch Isomerism in Tetrasilabicyclo[1.1.0]butane Derivatives”, Organomet., 15, 2118 (1996).

234. M.D. Hack, R.G.A.R Maclagan, G.E. Scuseria, and M.S. Gordon, “An Ab Initio Study of TiC: A Comparison of Different Levels of Theory Including Density Functional Methods”, J. Chem. Phys., 104, 6628 (1996).

235. T. Taketsugu and Mark S. Gordon, “Reaction Path Hamiltonian Based on a Reaction Coordinate and a Curvature Coordinate”, J. Chem. Phys., 104, 2834 (1996).

236. N. Matsunaga, S. Koseki, and M.S. Gordon, “Relativistic Potential Energy Surfaces of XH2 (X = C, Si, Ge, Sn, Pb) Molecules: Coupling of 1A1 and 3B1 States”, J. Chem. Phys., 104, 7988 (1996).

237. W.S. Jenks, N. Matsunaga and M.S. Gordon, “Effects of Conjugation and Aromaticity on the Sulfoxide Bond”, J. Org. Chem., 61, 1275 (1996).

238. M.S. Gordon, G. Chaban, and T. Taketsugu, “Interfacing Electronic Structure Theory With Dynamics”, J. Phys. Chem., 100, 11512 (1996).

239. T. Kudo, F. Hashimoto, and M.S. Gordon, “Ab Initio Study of Cyclic Siloxanes (H2O)n: n = 3,4,5”, J. Comp. Chem., 17, 1163 (1996).

240. P.N. Day, J.H. Jensen, M.S. Gordon, S.P. Webb, W.J. Stevens, M. Krauss, D. Garmer, H. Basch, and D. Cohen, “An Effective Fragment Method for Modeling Solvent Effects in Quantum Chemistry”, J. Chem. Phys., 105, 1968 (1996).

241. M.S. Gordon, “Potential Energy Surfaces for Ion-Molecule Reactions”, in The Structure, Energetics and Dynamics of Organic Ions”,T. Baer, C.Y. Ng, I. Powis, Eds., WileySeries in Ion Chemistry and Physics, 1996, Chapter 6.

242. W. Chen and M.S. Gordon, “Energy Decomposition Analyses for Many-Body Interaction and Application to Water Clusters”, J. Phys. Chem., 100, 14316 (1996).

243. "Die Photochemischen Bildung des Chlorwasserstoffs.Dynamics of Cl + H2 -> HCl + H on a New Potential Energy Surface: The Photosynthesis of Hydrogen Chloride Revisited 100 Years after Max Bodenstein," T. C. Allison, S. L. Mielke, D. W. Schwenke, G. C. Lynch, M. S. Gordon, and D. G. Truhlar, in Gas-Phase Chemical Reaction Systems: Experiments and Models 100 Years after Max Bodenstein, edited by J. Wolfrum, H.-R. Volpp, R. Rannacher, J. Warnatz (Springer Series in Chemical Physics, Berlin, 1996), pp. 111-124.

244. T.C. Allison, G.C. Lynch, D.G. Truhlar, and M.S. Gordon,“An Improved Potential Energy Surface for the H2Cl System and Its Use for Calculations of Rate Constants and Kinetic Isotope Effects” J. Phys. Chem., 100, 13575 (1996).

245. M.S. Gordon and J.H. Jensen, “Understanding the Hydrogen Bond Using Quantum Chemistry”, Accts. Chem. Res., 29, 536 (1996).

246. J. Moc, K.A. Nguyen and M.S. Gordon, “Isomers on the Si2CH4+ Potential Energy Surface”, Organomet., 15, 5391 (1996).

247. J.H. Jensen and M.S. Gordon, “An Approximate Formula For the Intermolecular Pauli Repulsion Between Closed Shell Molecules”, Mol. Phys., 89, 1313 (1996).

248. W. Chen and M.S. Gordon, “The Effective Fragment Model for Solvation: Internal Rotation in Formamide”, J. Chem. Phys., 105, 11081 (1996).

249. M.S. Gordon, D.R. Gano, and E. Curtiss, “Potential Energy Surfaces for Hydrogen Abstractions From Acetic Acid”, J. Am. Chem. Soc., 118, 11592 (1996).

250. F. Rioux, M.W. Schmidt, and M.S. Gordon, “Molecular Structures for Azatitanatranes”, Organomet., 15, 5769 (1997).

251. J. Moc and M.S. Gordon, “A Theoretical Study of the Interaction of Fe+ with Silene”, Organomet., 16, 27 (1997).

252. C.S. Maierle, G.C. Schatz, M.S. Gordon, P. McCabe, and J.N.L. Connor, “Coupled Potential Energy Surfaces and Quantum Reactive Scattering for the Cl(2P) + HCl -> ClH + Cl(2P) Reaction”, JCS Far. Trans. (II), 93, 709 (1997).

253. T. Taketsugu and M.S. Gordon, "An Ab Initio Study of the Reaction Mechanism of Co+ + NH3",J. Chem. Phys., 106, 8504 (1997).

254.G. Chaban. M.S. Gordon, and K.A. Nguyen, "Potential Energy Surfaces for Dissociation Reactions of High Energy Isomers of N2O2", J. Phys. Chem., 101, 4283 (1997).

255. G. Chaban and M.S. Gordon, "Theoretical Study of Van der Waals Complexes of Al Atom with N2", J. Chem. Phys., 107, 2160 (1997).

256. G. Chaban, M.W. Schmidt, and M.S. Gordon, “Approximate Second Order Method for Orbital Optimization of SCF and MCSCF Wavefunctions”, Theor. Chem. Accts., 97, 88 (1997).

257. G. Chaban, M.S. Gordon, and D.R. Yarkony, "Conical Intersections and Nonadiabatic Recrossing in the Reactions Al(2P) + H2 -> AlH2(12A', 22A') -> AlH2(X2A1) or AlH(X1∑+) + H", J. Phys. Chem.A, 101, 7953 (1997)

258. V.-A. Glezakou and M.S. Gordon, "Structure, Bonding and Heats of Formation for Silatitanacyclobutanes", J. Phys. Chem., 101, 8714 (1997).

259. G. Chaban and M.S. Gordon, "The Structure and Stability of Van der Waals Complexes of Al with H2", Chem. Phys. Lett., 278, 195 (1997).

260. M.S. Gordon, T.J. Barton, and H. Nakano, "The Ring Opening of Silacyclobutane", J. Am. Chem. Soc., 119, 11966 (1997).

261. T.J. Barton, J. Lin, S. Ijadi-Maghsoodi, M.D. Power, X. Zhang, H. Shimizu, and M.S. Gordon, “More Compelling Evidence that Silicon is Better Than Carbon: The Thermal Isomerization of Olefins to Carbenes”, Organosilicon Chemistry. III. From Molecules to Materials.Editors, N. Auner and J. Weis, Proceedings of III Munuch Silicon Days, Munich Germany pp. 17-24. 1997.

262. J.A. Rusho, M.S. Gordon, N.H. Damrauer, and R. Damrauer, "A Computational Study of the Proton Transfer Chemistry of the Silaformyl Anion", J. Am. Chem. Soc., 120, 2124 (1998).

263. B.M. Bode, P.N. Day, and M.S. Gordon, "The Catalyzed Hydrosilation Reaction", J. Am. Chem. Soc., 120, 1552 (1998).

264. J.H. Jensen and M.S. Gordon, "An Approximate Formula for the Intermolecular Pauli Repulsion Between Closed Shell Molecules. II. Application to the Effective Fragment Potential Method", J. Chem. Phys., 108, 4772 (1998).

265. J.W. Petrich, M.S. Gordon and M. Cagle, "Structure and Energetics of Ground State Hypericin: Comparison of Experiment and Theory", J. Phys. Chem. A, 102, 1647 (1998).

266. G.N. Merrill and M.S. Gordon, "A Study of Small Water Clusters Using the Effective Fragment Potential (EFP) Method, J. Phys. Chem. A, 102, 2650 (1998).

267. S.P. Webb and M.S. Gordon, "The Molecular Electronic Structure and Stability of the Isomers of Ti2H6", J. Am. Chem. Soc., 120, 3846 (1998).

268. H. Nakano, K. Hirao and M.S. Gordon, "Analytic Energy Gradients for Multiconfigurational Self-Consistent Field Second-Order Quasidegenerate Perturbation Theory (MC-QDPT)", J. Chem. Phys., 108, 5660 (1998).

269. J. Jacob, J.H. Espenson, J.H. Jensen, and M.S. Gordon, "1,3-Transposition of Allylic Alcohols by Methylrhenium Trioxide", Organomet., 17, 1835 (1998).

270. M.W. Schmidt and M.S. Gordon, "The Construction and Interpretation of MCSCF Wavefunctions", Ann. Rev. Phys. Chem. (INVITED), 49, 233 (1998).

271. M.S. Gordon, V.-A. Glezakou, and D.R. Yarkony, "Systematic Location of Intersecting Seams of Conical Intersection in Triatomic Molecules: The 12A'-22A' Intersection in BH2", J. Chem. Phys., 108, 5657 (1998).

272. J.A. Rusho, M.S. Gordon, N.H. Damrauer and R. Damrauer, “Computational Study of the Proton-Transfer Chemistry of the Silaacetylide Anion”, Organomet., 17, 3401 (1998).

273. M.S. Gordon and Jan.H. Jensen, "Wavefunctions and Chemical Bonding", in The Encyclopedia of Computational Chemistry, P.v.R. Schleyer, N.L. Allinger, T. Clark, J. Gasteiger, P.A. Kollman, H.F. Shcaefer III, and P.R. Schreiner, (Eds.), John Wiley and Sons, Chichester, Vol. 5, pp. 3198-3214, 1998.

274. S.P. Webb and M.S. Gordon, "The Effect of Spin-Orbit Coupling on the Magnetic Properties of H2Ti(µ-H)2TiH2", J. Chem. Phys., 109, 919 (1998).

275. F. Raaii and M.S. Gordon, "Potential Energy Surfaces for the Bis-Silylation Reaction of Ethylene", J. Phys. Chem. A, 102, 4666 (1998).

276.T. Taketsugu, T. Yanai, K. Hirao, and M.S. Gordon, "Dynamic Reaction Path Study of SiH4 + F- and the Berry Pseudorotation with Valley-Ridge Inflection", THEOCHEM (Huzinaga Special Issue), 451, 163 (1998).

277. K.R. Glaesemann and M.S. Gordon, "Investigation of a Grid-Free Density Functional Theory (DFT) Approach", J. Chem. Phys., 108, 9959(1998).

278. T. Kudo and M.S. Gordon, "Ab initio Molecular Orbital Study of TiH2O and TiH3OH", J. Phys. Chem.,A, 102, 6967 (1998).

279. T. Kudo and M.S. Gordon, "Theoretical Studies of the Mechanism for the Synthesis of Silsesquioxanes. I. Hydrolysis and Initial Condensation", J. Am. Chem. Soc., 120, 11432 (1998).

280. B.M. Bode, F. Raaii, and M.S. Gordon, "The Effect of Catalysts on the Hydrosilation and Bis-Silylation Reactions", ACS Symposium Series 721, D. Truhlar, K. Morokuma, Eds., 1998.

281. T. Takata, T. Taketsugu, K. Hirao and M. S. Gordon, "Ab initio potential energy surface by modified Shepard interpolation:Application to the CH3 + H2 → CH4 + H Reaction", J. Chem. Phys., 109, 4281 (1998).

282. S. Koseki, M.W. Schmidt and M.S. Gordon, “Effective Nuclear Charges for the First- Through Third-Row Transition Metal Elements in Spin-Orbit Calculations, J. Phys. Chem., 102, 10431 (1998).

283. N. Al-Rubaiey, I.W. Carpenter, R. Walsh, R. Becerra and M.S. Gordon, "Direct Gas Phase Kinetic Studies of Silylene Addition Reactions: SiH2 + C3H6, SiH2 + i-C4H8, and SiMe2 + C2H4, J. Phys. Chem., 102, 8564 (1998).

284. M.S. Gordon, M.W. Schmidt, G.M. Chaban, K. R. Glaesemann, W.J. Stevens, and C. Gonzalez, “A Natural Orbital Diagnostic for Multiconfigurational Character in Correlated Wavefunctions”, J. Chem. Phys., 110, 4199 (1999).

285. K.R. Glaesemann and M.S. Gordon, “Evaluation of Gradient Corrections in Grid-Free Density Functional Theory”, J. Chem. Phys., 110, 6580 (1999).

286. K.R. Glaesemann, M.S. Gordon, and H. Nakano, “A Study of FeCO+ with Correlated Wavefunctions”, PCCP, 1, 967 (1999).

287. G.M. Chaban and M.S. Gordon, “The Ground and Excited State Hydrogen Transfer Potential Energy Surface in 7-Azaindole”, J. Phys. Chem., A103, 185 (1999).

288. B.M. Bode and M.S. Gordon, “The Catalyzed Hydrosilation Reaction: Substituent Effects”, Theoretical Chemistry Accounts, 102, 366 (1999).

289. J. Shoemaker, L.W. Burggraf and M.S. Gordon, “SIMOMM: An Integrated Molecular Orbital/Molecular Mechanics Optimization Scheme for Surfaces”, J. Phys. Chem. A, 103, 3245 (1999).

290. B.M. Bode and M.S. Gordon, “MacMolPlt: A Graphical User Interface for GAMESS”, J Molec. Graphics., 16, 133(1999).

291. S.P. Webb and M.S. Gordon, “Solvation of the Menshutkin Reaction: A Rigorous Test of the Effective Fragment Model”, J. Phys. Chem., A103, 1265 (1999).

292. S.P. Webb and M.S. Gordon, “ Intermolecular Self-Interactions of the Titanium Tetrahalides TiX4 (X = F, Cl, Br)”, J. Am. Chem. Soc., 121, 2552 (1999).

293. C. Peterson and M.S. Gordon, “The Solvation of Sodium Chloride: An Effective Fragment Study of NaCl(H2O)n”, J. Phys. Chem., A103, 4162 (1999).

294. M.S. Gordon, B.M. Bode, T. Kudo, and G. Chung, “Titanium-Main Group Chemistry”, in Fundamental Gas-Phase and Surface Chemistry of Vapor-Phase Materials Synthesis, M.D. Allendorf, M.R. Zachariah, L. Mountziaris, and A.H. McDaniel, Eds., Wiley, 1999.

295. G.D. Fletcher, M.W. Schmidt, and M.S. Gordon, "Developments in Parallel Electronic Structure Theory", Adv. Chem. Physics (invited), 110, 267 (1999).

296. G. Merrill and M.S. Gordon, “On the Question of Empirical Corrections in Ab Initio Model Chemistries”, J. Chem. Phys., 110, 6154 (1999).

297. C.H. Choi, J. Ivanic, M.S. Gordon, and K. Ruedenberg, “Direct Recurrence Relations for the Rapid and Stable Determination of Rotation Matrices between Spherical Harmonics”, J. Chem. Phys., 111, 8825 (1999).

298. D.G. Fedorov, M. Evans, Y. Song, M.S. Gordon and C.Y. Ng, “An Experimental and Theoretical Study of the Spin-orbit Interaction for CO+(A2∏3/2,1/2, v+=0-41) and O2+ (X2∏3/2,1/2, v+=0-38)”, J. Chem. Phys., 111, 6413 (1999).

299. H. Tan, A. Yoshikawa, M.S. Gordon, and J.H. Espenson, “An Experimental and Theoretical Study of Oxygen Insertion into Trialkylsilanes by Methyltrioxorhenium Ctalyst”, Organomet., 18, 4753 (1999).

300. G. Chung and M.S. Gordon, “Theoretical Study of Addition Reactions of SiX2 to Acetylene (X = H, CH3, t-Bu, Cl, F): Reaction Barrier, Organomet., 18, 4881 (1999).

301. C.H. Choi and M.S. Gordon, “Cycloaddition of 1,3-Cyclohexadiene on the Silicon (001) Surface”, J. Am. Chem. Soc., 121, 11311 (1999).

302. B.M. Bode and M.S. Gordon, “Fast Computation of Analytical Second Derivatives with Effective Core Potentials: Application to Si8C12, Ge8C12 and Sn8C12”, J. Chem. Phys., 111, 8778 (1999).