Online database of publications of the group (includes from 2008 Onward):
(Zurich Open Repository and Archive)
Printed list of publications : Download as pdf file
(last updated July 2012)
174. Frantz, D.K.; Linden, A.; Baldridge,* K.K.; Siegel,* J.S. Molecular Spur Gears Comprising Tryptycene Rotators and Bibenzimidazole-Based Stators. J. Am. Chem. Soc., 2012, 134, 1528-1535.
173. Car, P.-E.; Guttentag, M.; Baldridge,* K.K.; Alberto,* R.; Patzke,* G. Polyoxometalate water oxidation catalysts: a new open triruthenium silicotungstate vs. Co- and Ni-sandwich analogues. Green Chem., 2012, in press.
172. Baldridge*, K.K.; Cozzi*, F.; Siegel*, J.S. Basicity (2,6-Pyridino)paracylcophanes: Lone-pair-pi, Cation-pi, and Solvation Effects, Angewandte Chem. Int. Ed., VIP article, 2012, 51, 2103-6.
171. Abramson, R.; Baldridge, K. K.* Defined Sector Explicit Solvent in Continuum Model Approach for Computational Prediction of pKa, Mol. Phys. (Festschrift Issue for Peter R Taylor), 2012, DOI:10.1080/00268976.2012.687465.
170. Zoppi, L.; Siegel, J.S.; Baldridge, K. K.* Electron Transport and Optical Properties of Curved Aromatics WIREs, 2012, DOI: 10.1002/wcms.1107.
169. Ni, L.; Baldridge*, K.; Patzke, G.R. New Polyoxometalate Catalysts: Switching the Way to Homogeneous Alcohol Oxidation, ACIE, 2012, submitted.
168. Niamnont, N.; Kimpitak, N.; Wongravee, K.; Rashatasakhon, P.; Baldridge, K.K.; Siegel, J.S.; Sukwattanasinitt Tunable start-shaped triphenylamine fluorophores for fluorescence quenching detection and identification of nitro-based explosives. Chem. Comm., 2012, in revision.
167. Bauert, T.; Zoppi, L.; Siegel, J.S.; Baldridge, K.K.; Ernst, K.-H. Pentagonal tiling with buckybowls: Pentamethylcorannulene on Cu(111), Phys. Chem. Chem. Phys., 2012, accepted.
166. Ni, L.; Baldridge*, K.; Patzke, G.R. New Polyoxometalate Catalysts: Switching the Way to Homogeneous Alcohol Oxidation, J. Am. Chem. Soc., submitted.
165. Baldridge*, K.K.; Cozzi*, F.; Siegel*, J.S. Basicity (2,6-Pyridino)paracylcophanes: Lone-pair- π, Cation-π, and Solvation Effects, Angewandte Chem. Int. Ed., submitted.
164. O'Connor, J.M.; Baldridge, K.K.; Vëlez, C.L.; Ferreiro, B.F.; Rheingold, A.L.; Moore, C. Chemistry at the Alkyne - Carbene Intersection: A Metallocyclobutene-…3-Vinylcarbene Equilibration J. Am. Chem. Soc., submitted.
163. Car, P.-E.; Guttentag, M.; Baldridge,* K.K.; Alberto,* R.; Patzke,* G. Polyoxometalate water oxidation catalysts: a new open triruthenium silicotungstate vs. Co- and Ni-sandwich analogues. Green Chem., 2011, submitted.
162. Frantz, D.K.; Linden, A.; Baldridge,* K.K.; Siegel,* J.S. Molecular Spur Gears Comprising Tryptycene Rotators and Bibenzimidazole-Based Stators. J. Am. Chem. Soc., 2011, in press.
161. Bauert, T.; Zoppi, L.; Koller, G.; Garcia, A.; Baldridge,* K.K.; Ernst,* K.-H. Huge interface dipole moments induced by buckybowls on metal surfaces. J. Phys. Chem. Lett. 2011, 2 (21), 2805-2809.
160. Romanato, P.; Duttwyler, S.; Linden, A.; Baldridge, K.K.*; Siegel, J.S.* Competition between ↵-Arene and Lone Pair-Halogen Stabilization in Silylium Ions. J. Am. Chem. Soc. 2011, 133, 11844.
159. Bauert, T.; Baldridge, K.K.*; Siegel, J.S.; Ernst,* K.-H. Surface-assisted bowl-in-bowl stacking of nonplanar aromatic hydrocarbons, ChemComm, 2011, 47, 7995-7997.
158. Zoppi, L.; Martin-Samos, L.; Baldridge, K.K.* Effect of molecular packing on corannulene-based materials electroluminescence. J. Am. Chem. Soc., 2011, 133, 14002-14009.
157. Allemann, O.; Duttwyler, S.; Romanato, P.; Baldridge,* K.K.; Siegel,* J.S. Proton-Catalyzed, Silane-Fueled Friedel-Crafts Coupling of Fluoroarenes. Science 2011, 332, 574.
156. Bandera, D.; Baldridge, *K.K.; Linden, A.; Dorta, R.; Siegel,* J.S. Stereoselective Coordination of C5-symmetric Corannulene Derivatives with an Enantiomerically Pure Rh(I)NBD* Metal Complex. Angewandte. Chem. Int. Engl. (Cover Article) 2011, 123, 895.
155. O’Connor, J.M.*; Baldridge, K.K.*; Rodgers, B.L.; Aubrey, M.; Holland, R.L.; Kassel, W.S.; Rheingold, A.L. A Photochemical Metallocene Route to Anionic Enediynes: Synthesis, Solid-State Structures, and ab initio Computations on Cyclopentadienidoenediynes. J. Am. Chem. Soc., 2010, 132, 11030-11032.
154.Duttwyler, S.; Douvris, C.; Fackler, N.L.; Tham, F.; Reed, C.A.*; Baldridge, K.K.*;Siegel,J.S.* C-F Activation of Flurobenzene by Silylium Carboranes: Evidence for Incipient Phenyl Cation Reactivity. Angewante Chem. Int. Engl. 2010, 49, 7519-7522.
153. Zoppi, L.; Garcia, A.; Baldridge*, K.K. Development of Methods for Computational Analysis of the Binding of Molecules on Metallic Surfaces: Application to Corannulene on Copper Surface J. Phys. Chem. A., (Ruedenberg Festschrift), 2010, DOI: 10.1021/jp102662t.
152. Peverati, R.; Macrina, M.; Baldridge, K.K.* Accurate Methodology for Potential Energy Surfaces of Rare Gas Trimers – Comparison of DFT functionals and Extrapolation Procedures, J. Chem. Theor. Comp. 2010, DOI: 10.1021/ct100061f.
151. Dahl, R.; Baldridge, K.K.; Finney, N.S. Efficient access to aminomannoside derivatives via formal [2+2] cycloaddition of triazolinediones and tri-O-acetyl-D-glucal J. Syn. Org. Chem., 2010, DOI: 10.1055/s-0029-1218803.
150. Karim, A.R.; Linden, A.; Baldridge,K.K.*; Siegel, J.S.* Control of Conformation and Dynamics in Aryl-Alkyne Molecular Rotors, Org. Biomol. Chem. 2010, 1, 102-10.
149. Romanato, P.; Duttwyler, S.; Linden, A.; Baldridge, K.K.*; Siegel, J.S.* Through-Space Halogen Stabilization of Silylium Ions, J. Am. Chem. Soc., 2010, 132, 7828.
148. Malashikhin, S.A.; Baldridge, K.K.; Finney, N.S. Efficient Discovery of Fluorescent Chemosensors Based on a Biarylpyridine Scaffold. Org. Lett., 2010, 12, 940.
147. Baldridge, K K; Hardcastle, K I; Seiders, T J; Siegel, J S (2010). Synthesis, structure and properties of decakis(phenylthio)corannulene. Organic & Biomolecular Chemistry, 8(1):53-55.
146. Zoppi, L.; Garcia, A.; Baldridge, K.K. Theoretical investigation of the binding process of corannulene on a Cu(111) surface. J Phys Chem A. 2010 Aug 26;114(33):8864-72.
145. Peverati, R; Baldridge, K K (2009). Implementation and optimization of DFT-D/COSab with respect to basis set and functional: Application to polar processes of furfural derivatives in solution. Journal of Chemical Theory and Computation, 5(10):2772-2786.
144. Frantz, D. K.; Baldridge, K.K.; Siegel, J. S. Application of structural principles to the design of triptycene-based molecular gears with parallel axes. Chimia, 63, 201-204. 2009.
143. Grässlin, A.; Amoreira, C.; Baldridge*, K.K.; Robinson*, J.R. Thermodynamic and Computational Studies on the Binding of p53-Derived Peptides and Peptidomimetic Inhibitors to HDM2, ChemBioChem, 2009, 10, 1360-1368.
142. Wu, Y.-T.; Lin, W.-C.; Tai, C.-C.; Baldridge, K.K. 1,3,4,6,7,9-Hexamethylbenzo[1,2-c:3,4-c':5,6-c'']trithiophene: A Twisted Heteroacene. Organic and Biomolecular Chemistry, 2009, 7, 2748-2755.
141. Duttwyler, S.; Zhang, Y.; Linden, A.; Reed, C.A.; Baldridge, K.K.*; Siegel, J.S. Synthesis and Crystal Structure of a Silyl-Stabilized Allyl Cation Formed by Disruption of an Arene via a Protonation-Hydrosilylation Sequence, Angew. Chem. Int. Ed. Engl. 2009, 48, 3787-3790.
140. Ramdas, T.; Egan, G.K.; Abramson, D.; Baldridge, K.K. ERI Sorting for Emerging Processor Architectures, Comput. Chem. Phys. Commun., 2009, 180, 1221-1229.
139. Klosterman, J.K.; Baldridge, K.K.; Siegel, J.S. Photophysics of manisyl-substituted 2-pyridin-2-yl-1,10-phenanthrolines. Dual emission dependent on structure and solvent. Phys. Chem. Chem. Phys., 2009, 5408-5415.
138. Frantz, D.K.; Sullivan, A.A.; Yasui, Y.; Linden, A.; Baldridge*, K.K.; Siegel*, J.S. Synthesis, X-ray crystal structures, and computational studies of 1,1'-bridged 4,4'-diaryl-2,2'-bibenzimidazoles: novel building blocks for supramolecular structure. Org. Biomol. Chem., 2009, 7, 2347-2352.
137. Rahanyan, N.; Linden, A.; Baldridge*, K. K.; Siegel*, J.S. Diels-Alder reactions of 3,6-disubstituted 1,2,4,5-tetrazines. Synthesis and X-ray crystal structures of diazafluoranthene derivatives. Org. Biomol. Chem., 2009, 7, 2082-2092.
136. Merz, L.; Parschau, M.; Zoppi, L.; Baldridge, K.K.; Siegel, J.S.; Ernst, K.-H. Reversible phase transitions in a buckybowl monolayer. Angew. Chemie. Int. Engl., 2009, 48, 1966-1969.
135. Peverati, R.; Siegel, J.S.; Baldridge*, K. K. Ab Initio Chemical Computations of Substituent Effects on Triaziridine Strain Energy and Heat of Formation. Phys. Chem. Chem. Phys. 2009, 11, 2387-2395.
134. Bala, P.; Baldridge, K.K.; Benfanati, E.; Casalegno, M.; Maran, U.; Miroslaw, L.; Ostropytskyy, V.; Rasch, K.; Sild, S.; Schöne, R.; Schuller, B.; Williams, N. UNICORE - a middlware for Life Sciences Grid In Handbook of Research on Computational GRID Technologies for Life Sciences, Biomedicine and Healthcare, Editor: M. Cannataro, 2008.
133. Peverati, R.; Baldridge*, K.K. Implementation and optimization of DFT-D with respect to basis set and functional for Study of Dispersion Interactions in Nanoscale Aromatic Hydrocarbons. J. Chem. Theory Comput., 2008, 4, 2030-2048.
132. Holland, R.; Bunker, K.; Chen, C.; DiPasquale, A.; Rheingold, A.; Baldridge, K. K.; O'Connor, J. Reactions of a Metallocyclobutene Complex with Alkenes. J. Am. Chem. Soc., 2008, 130, 10093-10095.
131. Lemieux, V.; Spantulescu, M.D.; Baldridge, K.K.; Branda, N.R. Modulating the Lewis Acidity of Boron Using a Photoswitch. Angew Chemie Int. Ed. Engl. 2008, 47, 5034-5037.
130. Ramdas, T.; Egan, G.; Abramson, D.; Baldridge, K.K. Uniting extrinsic vectorization and shell structure for efficient SIMD evaluation of Electron Repulsion Integrals, Chem. Phys., 2008, 349, 147-157.
129. Wu, Y.-T.; Bandera, D.; Maag, R.; Linden, A.; Baldridge, K. K.; Siegel, J.S. Multi-ethynl corannulenes: Synthesis, Structure, and Properties, J. Am. Chem. Soc., 2008, 130, 10729-10739.
128. Baldridge, K.K.; Schmidt, M.W. Mark S. Gordon. Theor. Chem. Acc. (Issue dedicated to M.S. Gordon), 2008, 120, 1-4.
127. Ramdas, T.; Egan, G.; Abramson, D.; Baldridge, K.K. Towards a special-purpose computer for Hartree-Fock computations. Theor. Chem. Acc. (Issue dedicated to M. S. Gordon), 2008, 120, 133-135.
126. Baldridge, K.K.; Siegel, J.S. Quantum Chemical Prediction of the 13C NMR Shifts in Alkyl an d Chlorocorannulenes: Correction of Chlorine Effects. Theor. Chem. Accts. (Issue dedicated to M. S. Gordon), 2008, 120, 95-106.
125. Cozzi, F.; Annunziata, R.; Benaglia, M.; Baldridge, K.K. Aguirre, G.; Sritana-Anant, Y; Siegel, J. S. Through-Space Interactions between Arenes beyond the van der Waals Distance. Phys Chem Chem Phys 2008, 10, 2686-2694.
124. Ramdas, T.; Egan, G. ; Abramson, D.; Baldridge, K.K. On ERI Sorting for SIMD Execution of Large-Scale Hartree-Fock SCF, Comp. Phys. Comm., 2008, 178, 817-834.
123. Onuchic, J.; Kobayashi, C,; Baldridge, K.K. J. Braz. Chem. Soc., Quantum Tunneling in Biological Reactions: The Interplay between Theory and Experiments. , 2008, 19, 206-210.
122. Duttwyler, S.; Linden, A.; Baldridge, K.K.*; Siegel, J.S. Synthesis of 2,6-Diarylphenyldimethylsilyl Cations: Through Space polar-# Modulation of Cation Character. Angew. Chem. Int. Ed. Engl. 2008, 47, 1719-1722.
121. Hayama, T.; Baldridge, K.K.; Wu, Y-T.; Linden, A.; Siegel, J.S. Steric Isotope Effects Gauged by the Bowl-Inversion Barrier in Selectively Deuterated Penta-Arylcorannulenes. J. Am. Chem. Soc., 2008, 130, 1583-1591.
120. Hayama, T.; Wu, Y.-T.; Linden, A.L.; Baldridge, K.K.*; Siegel, J.S.* Synthesis, Structure, and Isomerization of Decapentynylcorannulene: Enediyne Mediated Interconversion of C40R10, Isomers en route to Single-Walled Carbon-Based Nanotubes. J. Am. Chem. Soc., 2007, 129, 12612-12613.
119. Baldridge, Kim K. Reviews in Computational Chemistry, Volume 23, edited by Kenny b. Lipkowitz, Thomas R. Cundari, and Donald B. Boyd. J. Am. Chem. Soc., 2007, 129, 10296-10297.
118. Schuller, B.; Rasch, K.; Romberg, M.; Sild, S.; Maran,U.; Bala, P.; del Grosso, E.; Casalegno, M.; Lauthier, J.; Sudholt, W.; Baldridge, K. K. Chemomentum - UNICORE6 based infrastructure for complex applications in science and technology, In Proceedings of 3rd UNICORE Summit 2007 in conjunction with EuroPar 2007, Rennes, France, LNCS 4854, pages 82-93, 2007.
117. Wu, H.-P.; Ess, D.H.; Lanza, S.; Weakley, T. J.R.; Houk, K.N.; Baldridge, K.K.; Haley, M.M. Rearrangement of Iridabenzvalenes to Iridabenzenes and/or #5-cyclopentadienyliridium(I) Complexes: Experimental and Computational Analysis of the Influence of Silyl Ring Subsituents and Phosphine Ligands, Organometallics, 2007, 26, 3957-3968.
116. Andzelm, J.; Rawlett, A.M.; Orlicki, J.A.; Snyder, J.F.; Baldridge, K.K. Optical Properties of Phthalocyanine and Naphthalocyanine Compounds. J. Chem. Theor. Comput. (Issue dedicated to Salahub), 2007, 3, 870-877.
115. Terraneo, G.; Potenza, D.; Canales, A.; Jimenez-Barbero, J.; Baldridge, K.K.; Bernardi, A. A Simple Model System for the study of Carbohydrate-Aromatic Interactions, J. Am. Chem. Soc., 2007, 129, 2890-2900.
114. Li, W.W.; Baker, N.; Baldridge, K.K.; McCammon, J.A.;Ellisman, M.H.;Gupta, A.;Holst, M.; McCulloch, A.; Michailova, A.; Papadopoulos, P.; Olson, A.; Sanner, M.; Arzberger, P. Developing End-to-End Cyberinfrastructure for Multiscale Modeing in Biomedical Research, Cyberinfrastructure Technology Watch, 2006, 2, 6.
113. Hamura, T.; Ibusuki, Y.; Uekusa, H.; Matsumoto, T.; Siegel, J.S.; Baldridge, K.K.; Suzuki, K. Dodecamethoxy- and Hexaoxo-tricyclobutabenzene: Synthesis and Characterization. J. Am. Chem. Soc., 2006, 128, 10032-10033.
112. Seebeck, F.P.; Guainazzi, A.; Amoreira, C.; Baldridge, K. K.; Hilvert, D. Stereoselectivity and expanded substrate scope of an engineered PLP-dependent aldolase, Angewante. Chemie. Int. Engl., 2006, 45, 6824,6826.
111. Devadithya, T.; Birnbaum, A.; Majumdar, A.; Choi, D. J.; Wolski, R.; Baldridge, K.K.; Archip, N.; Warfield, S.K. On-demand High Performance Computing: Image Guided Neuro-Surgery Feasibility Study. In Parallel and Distributed Systems, Minneapolis, MN, July 12-15, 2006.
110. Krishnan, S.; Stearn, B.; Bhatia, K.; Baldridge, K.K.;Li, W.; Arzberger, P. "Opal: Simple Web Services Wrappers for Scientific Applications", IEEE ICWS 2006, 2006.
109. Siegel, J.S.; Baldridge, K.K.; Linden, A.; Dorta, R. d8 Rhodium and Iridium Complexes of Corannulene, J. Am. Chem. Soc., 2006, 128, 10644-10645.
108. Abramson, D.; Lynch, A.; Takemiya, H.; Tanimura, Y.; Date, S.; Nakamura, H.; Jeong, K.; Lee, H.-C.; Arzberger, P.A.; Baldridge, K.K.; Li, W.W.; Molina, T. Deploying Scientific Applications to the PRAGMA Grid Testbed: Lessons Learned. In IEEE/CCGRID International Grid Computing, 2006, Singapore.
107. Sudholt, W.; Altintas, I.; Baldridge, K. K. A Scientific Workflow Infrastructure for Computational Chemistry on the Grid. In Computational Science - ICCS 2006, Reading, UK, May 28-31, V.N. Alexandrov, G.D. van Albada, P.M. A. Sloot, J. Dongarra (Eds.), Springer-Verlag, Berlin, Heidelberg, 2006.
106. Amoreira, C.; Baldridge, K. K. "Molecular Mechanics," In McGraw Hill Encyclopedia of Science and Technolgoy, 10th Ed., Blumel, D., Ed., McGraw Hill Professional, New York, 2006.
105. Yerushalmi, R.; Brandis, A.; Rosenbach-Belkin, V.; Baldridge, K. K.; Scherz, A. Modulation of Fragmental Charge Transfer via Hydrogen Bonds; Direct Measurement of Electronic Contributions, J. Phys. Chem. (Issue dedicated to Truhlar), 2006, 110, 412.
104. Onuchic, J. N.; Kobayashi, C.; Miyashita, O.; Jennings, P.; Baldridge, K.K. Exploring Biomolecular Machines; Energy Landscape Control of Biological Reactions. Philosophical Transactions of the Royal Society of London. Series B, Biological Sciences, 2006, 361, 1439-43.
103. DeClue, M.; Baldridge, K. K.; Kast, P.; Hilvert, D. Experimental and Computational Investigatin of the Uncatalyzed Elimination and Rearrangement Reactions of Isochorismate. J. Am. Chem. Soc., 2006, 128, 2043.
102. Wu, Y.-T.; Hayama, T.; Baldridge, K. K.; Linden, A.; Siegel, J.S. Synthesis of Fluoranthenes and Indenocorannulenes: Elucidation of Chiral Stereoisomers on the Basis of Static Molecular Bowls. , J. Am. Chem. Soc., 2006, 128, 6870-6884.
101. Baldridge, K.K.*; Sudholt, W.; Greenberg, J.P.; Amoreira, C.; Potier, Y.; Altintas, I.; Birnbaum, A.; Abramson, D.; Enticott, C.; Slavisa, G. Cluster and Grid Infrastructure for Computational Chemistry and Biochemistry. In Parallel Computing for Bioinformatics (Invited Book Chapter), A. Y. Zomaya (Ed.), John Wiiley & Sons, 2006.
100. Krishnan, S.; Baldridge, K. K.; Greenberg, J. P.; Stearn, B.; Bhatia, K. An End-to-End Web Services-Based Infrastructure for Biomedical Applications. In Grid 2005,h IEEE/ACM Grid Computing, November 13-14, 2005, Seattle, Washington, USA.
99. DeClue, M.; Baldridge, K. K.; Kast, P.; Hilvert, D. Isochorismate Pyruvate Lyase: A Pericyclic Reaction Mechanism ? J. Am. Chem. Soc., 2005, 127, 15002-3.
98. Baldridge, K. K.; Bhatia, K.; Greenberg, J.P.; Stearn, B.; Mock, S.; Sudholt, W.; Krishnan, S.; Bowne, A.; Amoreira, C.; Potier, Y. GEMSTONE: Grid-Enabled Molecular Science through Online Networked Environments. Invited paper: LSGRID Proceedings, 2005.
97. Altintas, I.; Birnbaum, A.; Baldridge, K.K.; Sudholt, W.; Miller, M.; Amoreira, C.; Potier, Y.; Ludaescher A Framework for the Design and Reuse of Grid Workflows, In Scientific Applications of Grid Computing: First International SAG2004 , P. Herrero, M.S.Perez, and V. Robles (Eds): Springer-Verlag, 2005, 3458, 119-132.
96. Majumdar, A.; Birnbaum, A.; Choi, D.; Trivedi, A.; Warfield, S.K.; Baldridge, K.K.; Krysl, P. A Dynamic Data Driven Grid System for Intra-Operative Image Guided Neurosurgery, In Computational Science - ICCS 2005, Atlanta, Georgia, May 22-25, 2005, V.S. Sunderam et al. (Eds): LNCS 3515, 2005, 672-679.
95. Sudholt, W.; Baldridge, K.; Abramson, D.; Enticott, C.; Garic, S.; Kondric, C.; Nguyen, D. Application of Grid Computing to Parameter Sweeps and Optimizations in Molecular Modeling. Future Generation Computer Systems (Invited), 2005. 21, 27-35.
94. Greenberg, J.; Mock, S.; Bhatia, K.; Katz, M.; Bruno, G.; Papadapoulos, P.; Baldridge, K.* Incorporation of Middleware and Grid Technologies to Enhance Usability in Computational Chemistry Applications, Future Generations of Computer Systems (Invited), 2005, 21, 3-10.
93. Baldridge, K.K.*; Greenberg, J.P.; Sudholt, W.; Mock, S.; Altintas, I.; Amoreira, C.; Potier, Y.; Birnbaum, A. Bhatia, K.; Taufer, M. The Computational Chemistry Prototyping Environment. Special Issue of the Proceedings of the IEEE on Grid Computing, 2005, 93, 510-521.
92. Sudholt, W.; Baldridge, K.K.; Abramson, D.; Enticott, C.; Garic, S. Applying Grid Computing to the Parameter Sweep of a Group Difference Pseudopotential, In Computational Science - ICCS 2004: 4th International Conference, Proceedings, Part I, Krakow, Poland 2004, Springer-Verlag, Heidelberg, Lecture Notes in Computer Science 2004, 3036, 148-155.
91. Baldridge, K.K.; Siegel, J.S. Stabilization of Benzene vs Oligoacetylenes: Not another Scale for Aromaticity J. Phys. Org. Chem., 2004, 17, 740-742.
90. Seiders, J.; Baldridge, K. K.; Siegel, J.S. Ru-acecorannulene isomers, J. Chem. Comm., 2004, 8, 950-951.
89. Sudholt, W.; Baldridge, K.; Abramson, D.; Enticott, C.; Garic, S. Parameter Scan of an Effective Group Difference Pseudopotential Using Grid Computing, New Generation Computing, 2004, 22, 137-146.
88. Yerushalmi, R.; Scherz, A.; Baldridge, K.K. "Direct Experimental Evaluation of Charge Schemes Performance by a Molecular Charge-Meter," J. Am. Chem. Soc., 2004, 126, 5897-5905.
87. Yerushalmi, R.; Baldridge, K.K.; Scherz, A. An Experimental Look into Subelectron Charge Flow. J. Am. Chem. Soc., 2003, 125, 12706.
86. Grube, G.H.; Elliott, E.L.; Steffens, R.J.; Jones, C.S.; Baldridge, K.K.; Siegel, J.S. Synthesis and Properties of sym-Pentasubstituted Derivatives of Corannulene. Organic Letters, 2003, 5, 713.
85. Gregersen, L.; Baldridge, K. K.* Important Theoretical Implications for Accurate Prediction of Solvation Phenomenon with Quantum Mechanics . Dedicated Issue of Helvetica Chimica Acta (Duilio Arigoni), 2003, 86, 4112.
84. Gregersen, L.; McMorris, T.; Siegel, J.S.; Baldridge, K.K.* Ab Initio Structure-Activity Investigations of Illudin-Based Antitumor Agents: A Model for Reaction in vivo. Dedicated Issue of Helvetica Chimica Acta (Duilio Arigoni), 2003, 86, 4133.
83. Kobayashi, C.; Baldridge, K. K.; Onuchic, J. Multiple versus single pathways in electron transfer in proteins: Influence of protein dynamics and hydrogen bonds, J. Chem. Phys., 2003, 119, 3550.
82. Nambu, M.; Baldridge, K. K.; Siegel, J. S. "Understanding rotational Barriers in Metal-Based Tricarbonyl Systems. Dedicated issue of Helvetica Chimica Acta: (Jack Dunitz), 2003, 86. 1587.
81. Cozzi, F.; Annunziata, R.; Benaglia, M.; Cinquini, M.; Raimondi, L.; Baldridge, K.K.; Siegel, J.S. Through -Space Interactions between Face-to-face, Center-to-edge Oriented Arenes: Importance of Polar Effects. J. of Org. and Biomol. Chem., 2003, 1, 1-6.
80. Jimenez, R.; Salazar, G.; Baldridge, K.K.; Romesberg, F. Flexibility and Molecular Recognition in the Immune System. PNAS, (cover), 2003, 100, 92-97.
79. Baldridge, K. K; Donovan-Merkert , B. T.; O'Connor, J. M.; Lee, L. I.; Closson, A.; Fandrick, D.; Tran, T.; Bunker, K.D.; Fouzi, M.; Gantzel, P. Ring-strain effects on the oxidation potential of enediynes and enediyne complexes. Org. & Biomol. Chem., 2003, 1, 763-766.
78. Baldridge, K. K.; Greenberg, J.P. Management of Web and Associated Grid Technologies for Quantum Chemistry Computation. In Lecture Notes in Computer Science, ICC'03, P.M.A. Sloot, et al., Eds., Springer-Verlag, Berlin, 2002, p. 111-121.
77. Baldridge, K. K.; Bourne, P. The New Biology and the Grid, In Grid Computing: Making the Global Infrastructure a Reality, Fran Berman, Geoffrey C. Fox, Anthony J. G. Hey, Eds., Wiley: Sissex, 2002, Chpt. 40.
76. Baldridge, K. K.*; Greenberg, J .P.; Elbert, S.; Papadopoulos, P.; Mock, S. QMView and GAMESS: Integration into the World Wide Computational Grid. SC2002 Conf. Proc., 2002.
75. Baldridge, K.K.; Brumer, Y.; Brumer, P.; Shapiro, M. Conformational Dynamics of the Hydrogen Exchange Reaction between Formaldehyde and Methanol. J. Phys. Chem., 2002, 106, 9512-9519.
74. Keller Gold, A.; Baker, K.; Baldridge, K.; Le Meur, J-Y Title: Building FLOW: Federating Libraries on the Web. Joint Conf. On Digital Libraries, 2002.
73. Yerushalmil R.; Noy, D.; Baldridge, K. K.; Scherz, A. Mutual Control of Axial and Equatorial Ligands: Model Studies with [Ni]-Bacteriochlorophyll-a. J. Am. Chem. Soc., 2002, 124, 8406-8415.
72. Baldridge, K.K.; Siegel, J.S. Directing Power of Cyclobutenoid Annelations on the Double Bonds of Cyclooctatetraene: Ring Strain vs Resonance Effects, J. Am. Chem. Soc., 2002, 124, 5514-5517.
71. Baldridge, K.K.; Siegel, J.S. Ab Initio Quantum Mechanical Prediction of Planar Delocalized Cyclooctatetraene: A New Target for Synthesis., J. Am. Chem. Soc., 2001, 123, 1755.
70. Seiders, T.J.; Baldridge, K.K.; Grube, G.H.; Siegel, J.S. Structure/Energy Correlation of Bowl Depth and Inversion Barrier in Corannulene Derivatives: Combined Experimental, and Quantum Mechanical Analysis. J. Am. Chem. Soc., 2001, 123, 517-525.
69. Seiders, T.J.; Baldridge, K.K.; Siegel, J.S. "Baskets, Covered Baskets, and Basket Balls: Corannulene Based Cylcophanes as Fullerene Mimics," Tetrahedron, 2001, 3737-3742.
68. Steffens, R.J.; Baldridge, K.K.; Siegel, J.S. Synthesis and Properties of 2,3-Dihydro-1H-corannuleneo[2,3-cd]pyridine (=2,3-Dihydro-1H-dibenzo[1,10:6,7]fluorantheno[3,4-cd]pyridine) Derivatives: Heterocyclic peri-Annelated Corannulenes, Helv. Chim. Acta, 2000, 83, 1-11.
67. Gross, L.A.; Baird, G.S.; Hoffman, R.C.; Baldridge, K.K.; Tsien, R.Y. The Structure of the Chromophore within DsRed, a Red Fluorescent Protein from Coral, PNAS, 2000, 97, 11990
66. Baldridge, K.K.; Gregersen, L.; Siegel, J.S. Ab Initio Computational Study of Environmentally Harmful Gasoline Additives: Methyl-Tert-Butyl-Ether (MTBE) and Analogues, J. Phys. Chem., 2000, 104, 11106
65. Baldridge, K.K.; Jonas, V.; Bain, A. Ground State Gas and Solution Phase Conformational Dynamics of Polar Processes: Furfural systems. J. Chem. Phys., 2000, 113, 7519-7529.
64. Baldridge, K.K.; Jonas, V. Implementation and refinement of the modified-conductor-like screening quantum mechanical solvation model at the MP2 level. J. Chem. Phys., 2000, 113, 7511-7518.
63. Seiders, T.J.; Baldridge, K.K.; Gleiter, R.; Siegel, J.S. Ionization of Corannulene and 1,6-Dimethylcorannulene: Photoelectron Spectra, Electrochemistry, Charge Transfer Bands, and ab initio Computations. Tetrahedron Lett., 2000, 41, 4519.
62. Noy, D.; Yerushalmi, R.; Brumfeld, V.; Ashur, I.; Scheer, H.; Baldridge, K.K.; Scherz, A. Optical Absorption and Computational Studies of [Ni]-Bacteriochlorophyll-a. New Insight into Charge Distribution between Metal and Ligands, J. Am. Chem. Soc., 2000, 122, 3937-3944.
61. Baldridge, K.K.; Uzan, O.; Martin, J.M. Silabenzenes: Structure, Properties, and Aromaticity. Organometallics., 2000, 19, 1477-1487.
60. Bolding, B.; Baldridge, K.K. Multithreaded Shared Memory Parallel Implementation of the Electronic Structure Code: GAMESS, Comp. Phys. Comm., 2000, 128, 55-66.
59. Chen, Y.-T.; Baldridge, K.K.; Ho, D.M.; Pascal, R.A., Jr. Interconversion and Reactions of in- and out- Isomers of Triarylphosphine-Containing Cyclophane. J. Am. Chem. Soc., 1999, 121, 12082-12087.
58. Baldridge, K.K.; O'Connor, J.M; Chen, M.-C.; Siegel, J.S. Envelope-Flip Dynamics in CpCo(diene) Complexes: An Ab Initio Quantum Mechanical Study. J. Phys. Chem., 1999, 103, 10126-10131.
57. Seiders, T.J.; Baldridge, K.K.; Siegel, J.S. Synthesis and Quantum Mechanical Structure of sym-Pentamethylcorannulene and Decamethylcorannulene. J. Am. Chem. Soc., 1999, 121, 7439-7440.
56. Martin, J.M.L.; Baldridge, K.K.; Lee, T.J. Accurate ab initio anharmonic force field and heat of formation for SiH4, Mol. Phys., 1999, 97, 945-953.
55. Barnett, L.; Douglas, M.-Ho.; Baldridge, K.K.; Pascal, R. A., Jr. The Structure of Hexabenzotriphenylene and the Problem of Overcrowded "D3h" Polycyclic Aromatic Compounds. J. Am. Chem. Soc., 1999, 121, 727-733.
54. Baldridge, K.K.; Siegel, J.S. Canastanes: Ab Initio Quantum Mechanical Prediction of New Curved Polynuclear Aromatic Hydrocarbon Motif. J. Am. Chem. Soc., 1999, 121, 5332-5333.
53. Baldridge, K.K.; Siegel, J.S. Correlation of Empirical #(TMS) and Absolute NMR Chemical Shifts Predicted by Ab Initio Computations. J. Phys. Chem., 1999, 103, 4038-4042.
52. Baldridge, K.K.; Leahy, J.; Siegel, J.S. Reinvestigation of #-Allyl Cations: High Level Ab-Initio Quantum Mechanical Predictions. Tetrahedron Lett., 1999, 40, 3503.
51. Baldridge, K.K.; Kasahara, Y.; Ogawa, K.; Siegel, J.A.; Taruka, K.; Tota, F. The Nature of the Long Bond in 3,8-Dichloro-1,1,2,2-tetraphenylcyclobuta[b]napthene, J. Am. Chem. Soc., 1998, 120, 6167-6168.
50. Baldridge, K.; Biggs, B.; Bl‰ser, D.; Boese, R.; Haley, M.M.; Maulitz, A.H.; Siegel, J.S. X-ray Crystal and Ab Initio Structure of 3-Ethynylcyclopropene: A Curiously Short Double Bond. Chem. Comm., 1998, 1137.
49. Baldridge, K.K.; Siegel, J.S. Corannulene-Based Fullerene Fragments C20H10-C50H10: When Does a Buckybowl become a Buckytube? Theor. Chem. Acta., 1997, 97, 67-71.
48. Baldridge, K.K.; Battersby, T.; VernonClark, Russell; Siegel, J.S. Does Pi-sigma-pi Through-Bond Coupling Significantly Increase C-C Bond Lengths? J. Am. Chem. Soc., 1997, 119, 7048-7054.
47. Seiders, T.J.; Baldridge, K.K.; O'Connor, J.M.; Siegel, J.S. Hexahapto Metal Coordination to Curved Polyaromatic Hydrocarbon Surfaces: The First Transition Metal Corannulene Complex. J. Am. Chem. Soc., 1997, 119, 4781-4782.
46. Arrhenius, G.; Baldridge, K.K.; Richards-Gross, S.; Siegel, J.S. Glycolonitrile Oligomerization: Structure of Isolated Oxazolines, Potential Heterocycles on the Early Earth. J. Org. Chem., 1997, 62, 5522-5525.
45. Baldridge, K.K; Klamt, A. First Principles Implementation of Solvent Effects without Outlying Charge Error. J. Chem. Phys., 1997, 106, 6622.
44. Baldridge, K.K.; Siegel, J.S. Ab initio Density Functional vs Hartree Fock Predictions for the Structure of [18]-Annulene: Computational Evidence for Bond Localization and Diminished Ring Currents in Bicycloannelated [18]-Annulenes. Angew. Chem. Int. Ed. Engl. 1997, 36, 745-748.
43. Mitchell, R.H.; Chen, Y.; Iyer, V.S.; Lau, D.Y.K.; Baldridge, K.K.; Siegel, J.S. Bond Fixation in a [14]-Annulene: Synthesis, Characterization, and Ab Initio Computations of Furan Adducts of Dimethyldihydropyrene. J. Am. Chem. Soc., 1996, 118, 2907.
42. Seiders, T.J.; Baldridge, K.K.; Siegel, J.S. Synthesis and Characterization of the First Corannulene Cyclophane. J. Am. Chem. Soc., 1996, 118, 2793.
41. Baldridge, K.K.; Siegel, J.S. Structure and Dynamics of the Cr(CO)3 Complexes of Triquinacene and Dimethylenecyclobutene by Hartree-Fock and Density Functional Methods. J. Phys. Chem., 1996, 100, 6111.
40. Baldridge, K.K., Parallel Implementation of Semiempirical Quantum Methods for the Intel Platforms. J. Math Chem. 1996, 19, 87.
39. Baldridge, K.K.; Nystrom, N. A. GAMESS- Parallel Architecture Performance, In JNNIE: The Joint NSF-NASA Initiative on Evaluation, 1995, B-51.
38. Chen, C.-T.; English, R.B.; Gantzel, P.; Baldridge, K.K.; Siegel, J.S. Synthesis and Structure of the Nanomolecular Multicyclophane "Kuratowskiphane," an Achiral Non-Planar (K3,3) Topological Stereoisomer. Angew. Chem. Int. Ed. Engl. 1995, 34, 2657.
37. Frank, N.L.; Baldridge, K.K.; Gantzel, P.; Siegel, J.S. Partial Bond Localization in the Crystal Structure of Trisbicyclo[2.2.1]heptabenzene and its Effect on Cr-Arene Dynamics. Tetrahedron Lett. 1995, 36, 4389.
36. Burgi, H.-B.; Baldridge, K.K.; Hardcastle, K.; Frank, N.L.; Siegel, J.S.; Ziller, J. X-ray Diffraction Evidence for a "Cyclohexatriene" Motif in the Molecular Structure of Trisbicyclo[2.1.1]hexabenzene: Bond Alternation after Mills-Nixon. Angew. Chem. Int. Ed. Engl. 1995, 34, 1454.
35. Doolen, R.; Simon, J.D.; Baldridge, K.K. Solvent, Isotope, and Substituent Effects on the Bimolecular Electron Transfer Reaction Between Chlorine Oxide and Benzenes. J. Phys. Chem. 1995, 99, 13938.
34. Baldridge, K.K.; Greenberg, J.P. "QMView: As a Supramolecular Visualization Tool," In NATO Advanced Research Workshop on Supramolecular Chemistry; Jay S. Siegel, Ed., 1995, p. 169.
33. Venugopalan, P.; Burgi, H.-B.; Frank, N.L.; Baldridge, K.K.; Siegel, J.S. The Crystal Structure of a Heptiptycene-Chlorobenzene Clathrate. Tetrahedron Lett. 1995, 36, 2419.
32. Kahr, B.; Mitchell, C.; Chance, J.M.; VernonClark, R.; Gantzel, P.; Baldridge, K.K.; Siegel, J.S. The Central Bond Length in 1,2-Diarylethanes. J. Am. Chem. Soc. 1995, 117, 4479.
31. Baldridge, K.K.; Greenberg, J.P. QMView: A Computational 3-D Visualization Tool at the Interface Between Molecules and Man. J. Mol. Graphics 1995, 13, 63.
30. Baldridge, K.K.; Jensen, J.H.; Matsunaga, N.; Schmidt, M.W.; Gordon, M.S.; Windus, T.L.; Boatz, J.A.; Cundari, T. Applications of Parallel GAMESS, In Parallel Computing in Computational Chemistry, Tim Mattson, Ed., 1995, Chpt. 3.
29. Baldridge, K. K. Promises and Perils of Parallel Semiempirical Quantum Methods, In Parallel Computing in Computational Chemistry, Tim Mattson, Ed., 1995, Chpt. 8.
28. Battersby, T.R.; Gantzel, P.; Baldridge, K.K.; Siegel, J.S. Long C-C Single Bonds in Anthracene Dimers: The Structure of Bi(anthracene-9,10-dimethylene) Photodimer is Redetermined. Tetrahedron Lett., 1995, 36, 845.
27. Frank, N.L.; Baldridge, K.K.; Siegel, J.S. Synthesis and Characterization of Trisbicyclo[2.1.1]hexabenzene, a Highly Strained Bicylocannelated Benzene. J. Am. Chem. Soc. 1995, 117, 2102.
26. Baldridge, K. K., Fine. R., Hagler, A. The Effects of Solvent Screening In Quantum Mechanical Calculations In Protein Systems. J. Comp. Chem. 1994, 15, 1217.
25. Baldridge, K.K.; Siegel, J.S. Balancing Steric and Electronic Factors in Push-Pull Benzenes: An Ab Initio Study on Molecular Structure of 1,3,5-Triamino-2,4,6-trinitrobenzene and Related Compounds. J. Am. Chem. Soc. 1993, 115, 10782.
24. Nicolaou, K.C.; Dai, W.-M.; Hong, Y.P.; Baldridge, K.K.; Siegel, J.S. Molecular Design, Chemical Synthesis, Kinetic Studies, Calculations and Biological Studies, of Novel Enediynes Equipped with Triggering, Detection and Deactivating Devices. Model Dynamycin A Epoxide and cis-Diol Systems. J. Am. Chem. Soc. 1993, 115, 7944.
23. Schmidt, M.W.; Baldridge, K.K.; Boatz, J.A.; Elbert, S.T.; Gordon, M.S.; Jensen, J.H.; Koseki, S.; Matsunaga, N.; Nguyen, K.A.; Su, S.; Windus, T.L. The General Atomic and Molecular Electronic Structure System. J. Comp. Chem. 1993, 14, 1347.
22. Nambu, M.; Baldridge, K.K.; Mohler, D.; Hardcastle, K.; Siegel, J.S. Synthesis, Structure, and Dynamic Stereochemistry of Starphenylenechromium Tricarbonyl Derivatives: Observation of Facile Metal-Arene Migration and Hindered Metal-Tripod Rotation. J. Am. Chem. Soc. 1993, 115, 6138.
21. Gange, D.M.; Watson, G.; Baldridge, K.K.; Leary, B. Finding the Best Fit: A Novel Approach to Superimposing Molecules. Chemical Design Automation News, 1993, November/December, p. 32.
20. Baldridge, K.K. Parallelization of Computational Chemistry Codes on the iPSC/860 and Paragon XP/S. In Intel Supercomputer Users Group Conference Proceedings, 1993, October, p. 223.
19. Baldridge, K.K.; Pederson, L. Application of Numerical Methods to Reaction Processes. Pi Mu Epsilon J. 1993, 9, 513.
18. Baldridge, K.K.; Siegel, J.S. Bond Alternation in Triannelated Benzene: Dissection of Cyclic # from "Mills-Nixon" Effects. J. Am. Chem. Soc. 1992, 114, 9583.
17. Baldridge, K.K Parallel Implementation of the Semiempirical Quantum Code, MOPAC. In Intel Technology Focus, 1992, April, p. 71.
16. Jensen, J.; Baldridge, K.K.; Gordon, M.S. Uncatalyzed Peptide Bond Formation in the Gas Phase. J..Phys. Chem. 1992, 96, 8340.
15. Borchardt, A.; Baldridge, K.K., Fuchicello, A.; Kilway, K.; Siegel, J.S. Synthesis and Dynamics of the Corannulene Nucleus. J. Am. Chem. Soc. 1992, 114, 1921.
14. Nambu, M.; Hardcastle, K.; Baldridge, K.K.; Siegel, J.S. Structure of Centrally Bound angular-(Terphenylene)chromium Tricarbonyl. J. Am. Chem. Soc. 1992, 114, 369.
13. Lofthagen, M.; VernonClark, R.; Baldridge, K.K.; Siegel, J.S. Synthesis of Trisoxatricornan and Derivatives. Useful Keystones for the Construction of Rigid Molecular Cavities. J. Org. Chem. 1992, 57, 61.
12. Schmidt, M.W.; Baldridge, K.K.; Boatz, J.A.; Jensen, J.H., Koseki, S.; Gordon, M.S.; Nguyen, K.A.; Windus, T.L.; Elbert, S.T. General Atomic and Molecular Electronic Structure System (GAMESS), QCPE Bulletin, volume 10, 1990.
11. Gordon, M.S.; Baldridge, K.K.; Bernholdt, D.E.; Bartlett, R.J. The Transition State and Barrier Heights for the Reaction O(3P) + HCl -> OH + Cl. Chem. Phys. Lett. 1989, 158, 189.
10. Truong, T.N.; Truhlar, D.G.; Baldridge, K.K.; Gordon, M.S.; Steckler, R. Transition State Structure, Barrier Height, and Vibrational Frequencies for the Reaction Cl + CH4 --> CH3 + HCl. J. Chem. Phys. 1989, 90, 7137.
9. Baldridge, K.K.; Gordon, M.S.; Steckler, R.; Truhlar, D.G. Ab Initio Reaction Paths and Direct Dynamics Calculations. J. Phys. Chem. 1989, 93, 5107.
8. Gordon, M.S.; Baldridge, K.K.; Boatz, J.A.; Koseki, S.; Schmidt, M.W. In Silicon Chemistry, J.Y. Corey, E.C. Corey, and P.P. Gaspar, Eds., Ellis Horwood Limited: England, 1988.
7. Garrett, B.C.; Redmon, M.J.; Steckler, R.; Truhlar, D.G.; Baldridge, K.K.; Bartol, D.; Schmidt, M.W.; Gordon, M.S. Algorithms and Accuracy Requirements for Computing Reaction Paths by Method of Steepest Descent. J. Phys. Chem. 1988, 92, 1476.
6. Baldridge, K.K.; Gordon, M.S. Potentially Aromatic Metallocycles. J. Am. Chem. Soc. 1988, 110, 4204.
5. Baldridge, K.K.; Gordon, M.S. The Effect of Substituents on the Electronic Structure of Silabenzene. Organometallics 1988, 7, 144.
4. Baldridge, K.K.; Boatz, J.A.; Koseki, S.; Gordon, M.S. Theoretical Studies of Silicon Chemistry. Ann. Rev. Phys. Chem. 1987, 38, 211.
3. Baldridge, K.K.; Johnson, D.J.; Gordon, M.S. The Thermal Decomposition Pathways of Methanethiol and Ethanethiol. J. Phys. Chem. 1987, 91, 4145.
2. Davis, L.P.; Burggraf, L.W.; Baldridge, K.K.; Gordon, M.S. A Theoretical Study of Fluorine Atom and Fluorine Ion Attack on Methane and Silane. J. Am. Chem. Soc. 1985, 107, 4415.
1. Baldridge, K.K.; Gordon, M.S. Theoretical Studies of Disilabenzenes. J. Organomet. Chem. 1984, 271, 269.