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Seminario’s Group Publications

Edited Books

6.  Nanomaterials: Design and Simulation, Edited by P. B. Balbuena & J. M. Seminario, Elsevier, Amsterdam, 2006.

5.  Molecular and Nano Electronics: Analysis, Design and Simulation, edited by J. M. Seminario, Elsevier, Amsterdam, 2006.

4.  Molecular Dynamics: From Classical to Quantum methods, edited by P. B. Balbuena and J. M. Seminario (Elsevier, Amsterdam, 1999).

3.  Advances in Quantum Chemistry: Density Functional Theory, vol. 33, edited by J. M. Seminario (Academic Press, New York, 1998).

2.  Recent Developments and Applications of Density Functional Theory, edited by J. M. Seminario (Elsevier, Amsterdam, 1996).

1.  Density Functional Theory: A Tool for Chemistry, edited by J. M. Seminario and P. Politzer (Elsevier, Amsterdam, 1995).

 

Publications

204. Density functional theory and molecular dynamics study of the uranyl ion (UO2)2+, N. Rodriguez-Jeandros, J.M. Seminario, J. Mol. Mod., vol. 20, pp 2150 1-12, DOI 10.1007/s00894-014-2150-7, 2014

203. Ab Initio Analysis of Silicon Nano-Clusters, J. Phys. Chem. C, 118 (2), 1397-1406, DOI: 10.1021/jp410975s, 2014

 

202. Assembly of a Noncovalent DNA Junction on Graphene Sheets and Electron Transport Characteristics, A. D. Bobadilla and J. M. Seminario, J. Phys. Chem. C, 117, 50, 26441-26453, DOI: 10.1021/jp408692p, 2013

201. Electron Transport Properties through Graphene Oxide—Cobalt Phthalocyanine Complexes, G. I. Cárdenas-Jirón, P. Leon-Plata, D. Cortes-Arriagada, and J. M. Seminario, J. Phys. Chem. C, 117, 45, 23664-23675, DOI: 10.1021/jp405951p, 2013

200. Design of Nanosensors for Fissile Materials in Nuclear Waste Water, N. Kumar and J. M. Seminario, J. Phys. Chem. C, 117, 45, 24033-24041, DOI: 10.1021/jp408247n, 2013

199. Coupling of Mechanical and Electronic Properties of Carbon Nanotubes, D. Cristancho, L. Benitez, J. M. Seminario, J. Mol. Mod., 19, 12, 5237-5244, DOI: 10.1007/s00894-013-2019-1, 2013

198. Effects of Trimethylaluminium and Tertrakis(ethylmethylamino) Hafnium in the Early Stages of the Atomic-Layer-Deposition of Aluminum Oxide and Hafnium Oxide on Hydroxylated GaN Nanoclusters, P. Leon-Plata, M. Coan, J. Seminario, J. Mol. Mod., vol. 19, pp. 4419-4432, 2013, DOI: 10.1007/s00894-013-1956-z, 2013

197. Degradation of Polyvinyl-Alcohol under Mechano-Thermal Stretching, D. Cristancho, Y. Zhou, R. Cooper, D. Huitink, F. Aksoy, Z. Liu, H. Liang, and J. M. Seminario In press, J. Mol. Mod. vol. 19, pp. 3245-3253, 2013DOI: 10.1007/s00894-013-1828-6, 2013

196. Calculating the Hydrodynamic Volume of Poly(ethylene oxylated) Single-Walled Carbon Nanotubes and Hydrophilic Carbon Clusters, A. D. Bobadilla, E. L. G. Samuel, J. M. Tour, and J. M. Seminario, J. Phys. Chem. B, vol. 117, pp. 343–354, 2013

195. ZnO-Cellulose composite UV sensing material, A. J. Gimenez, J. M. Yáñez-Limón, and J. M. Seminario, IEEE Sensors Journal, 13(4), 1301-1306, 2013, 2013

194. Computational design of a CNT carrier for a high affinity bispecific anti-HER2 antibody based on trastuzumab and pertuzumab Fabs ,K. Salazar-Salinas, C. Kubli-Garfias and J. M. Seminario,. J. Mol. Modeling, 19(7), 2797-2810. doi: 10.1007/s00894-012-1638-2 2013

193. Paper Based Photoelectrical Devices, Alejandro J. Gimenez, J. M. Yáñez-Limón, and Jorge M. Seminario, J. Intell. Mater. Syst. Struct., published online 28 August 2013

 

192. Ab Initio Analysis of the Interactions of GaN Clusters with Oxygen and Water, Mary Coan Paola Leon-Plata, Jorge Seminario, J. Phys. Chem. C. 116 (22), 12079-12092, 2012

191. Geometric structure and energetics of small iron clusters, K. A Cervantes-Salguero, J. M. Seminario, J. Mol. Modeling, Vol. 18(9), 4043-4052, 2012

190. Graphene based vibronic devices, Edson P. Bellido and Jorge M. Seminario, J Phys. Chem C 116(15), 8409–8416, 2012

189. Self-assembly of DNA on a gapped carbon nanotube, Alfredo Bobadilla and Jorge M. Seminario, J Mol. Model., Vol 18(7), 3291-3300, 2012.

188. Molecular Dynamics Simulations of Ion Bombarded Graphene, , Edson P. Bellido and Jorge M. Seminario, Phys. Chem. C, 116 (6), 4044–4049, 2012

187. Harmonic force field for nitro-compounds, Edson P. Bellido, Jorge M. Seminario, J. Mol. Modeling, Vol18(6) 2805-2811, 2012.

 

186. Paper Based Photoconductive Infrared Sensor, Alejandro J. Gimenez, J. M. Yáñez-Limón, Jorge M. Seminario, J. Phys. Chem. C, 115 (38), 18829–18834, 2011

185. Electrical Characteristics of Cobalt Phthalocyanine Complexes, Gloria I. Cardenas-Jiron, Paola Leon-Plata, Diego Cortes-Arriagada, and Jorge M. Seminario, J. Phys. Chem. C, 115 (32), 16052–16062, 2011

184. Graphene Signal Mixer for Sensing Applications, Norma L. Rangel, Alejandro Gimenez, Alexander Sinitskii, and Jorge M. Seminario, J. Phys. Chem. C, 115(24), 12128–12134, 2011

183. Molecular electrostatic potentials of DNA base-base pairing and mispairing, I. Otero-Navas and J. M. Seminario, J. Mol. Modeling, Vol. 18(1), 91-101, 2012

182. Light Activation of the Isomerization and Deprotonation of the Protonated Schiff Base Retinal,  C. Kubli-Garfias, K. Salazar-Salinas, E. C. Perez-Angel, and J. M. Seminario,. J. Mol. Modeling, Vol. 17(10), 2539-2547, 2011

181. Computational Molecular Engineering for Nanodevices and Nanosystems, Norma L. Rangel, Paola A. Leon-Plata and Jorge M. Seminario", in Practical Aspects of Computational Chemistry I: An Overview of the Last Two Decades and Current Trends, Jerzy Leszczynski, Manoj K. Shukla, Helene de Rode, Eds., New York: Springer. 2012

180. Ab Initio Analysis and Harmonic Force Fields of Gallium Nitride Nano-clusters, E. C. Perez-Angel and J. M. Seminario, J. Phys. Chem. C, 115, 14, 6467-6477, 2011.

179. DNA-CNT interactions and gating mechanism using MD and DFT, A. D. Bobadilla and J. M. Seminario, J. Phys. Chem. C, 115, 8, 3466-3474, 2011.

178. Spectroscopic and Photophysical Studies of Charge-transfer in a Cd8 thiolate cluster containing a coordinated N-Methyl-4,4-bipyridinium ligand, M.-L. Fu, R. D. Adams, D. Cristancho, P. Leon, and J. M. Seminario, Eur. J. Inorg. Chem., 2011, 660-665, 2011

177. ZnO-Paper based photoconductive UV Sensor, A. J. Gimenez, J. M. Yáñez-Limón, and J. M. Seminario, J. Phys. Chem. C, 115, 282-287, 2011

 

176. Molecular Dynamics Simulations of Folding of Supported Graphene, E. P. Bellido and J. M. Seminario, J. Phys. Chem. C, 114, 22472-22477, 2010

175. Synthesis, Crystal Structure, Photophysical Properties, and DFT Calculations of a Bis(tetrathia-calix[4]arene) tetracadmium Complex, M.-L. Fu, N. L. Rangel, R. D. Adams, and J. M. Seminario, Clust. Sci., 21, 867–878, 2010.

174. Vibronics Analyses of the Enzymatic Coupled Electron-Proton Transfer Reaction from NfsA Nitroreductase to Trinitrotoluene, K. Salazar-Salinas and J. M. Seminario, IEEE Trans. Nanotech., 9, 5, 543-553, (2010)

173. Some recent studies on the local reactivity of O2 on Pt3 nanoislands supported on mono- and bi-metallic backgrounds," J. C. Sotelo and J. M. Seminario, in Theory and Experiment in Electrocatalysis. vol. 50, P. B. Balbuena and V. R. Subramanian, Eds., pp. 203-242. New York: Springer, 2010

172. Single molecule detection using graphene electrodes, N. L. Rangel and J. M. Seminario, J. Phys. B, 43, 155101 (2010).

171. Vibronics and plasmonics based graphene sensors, Norma L. Rangel and J. M. Seminario, J. Chem. Phys., 132, 125102: 1-4, (2010)

170. Polypeptides in alpha-helix conformation perform as diodes, D Cristancho and J.M. Seminario , J. Chem. Phys, 132, 065102: 1-5 (2010)

 

169. Protonation of O2 adsorbed on a Pt3 island supported on transition metal surfaces, Juan C. Sotelo and Jorge M. Seminario, J. Chem. Physics, 131, 044709 (2009).

168. Analysis of Nano and Molecular Arrays of Negative Differential Resistance Devices for Sensing and Electronics, Alejandro J. Gimenez, Gabriel Luna-Barcenas, and Jorge M. Seminario, IEEE Sensors Journal, Vol. 9, No. 9, 1136-1141 (2009).

167. Emulation of Molecular Programmability Using Microelectronics Programmable Devices, Alejandro J. Gimenez, Gabriel Luna-Barcenas, and Jorge M. Seminario, J. Phys. Chem., 113 (36) 16254-16258 (2009).

166. Mechanism of carbon nanotubes unzipping into graphene ribbons, Norma L. Rangel, Juan C. Sotelo, and Jorge M. Seminario, J. Chem. Phys. 131, 031105:1-4 (2009).  Selected for the August 3, 2009 issue of Vir. J. Nan. Sci. & Tech. Volume 20, Issue 5 (2009).  Identified by the JCP on the list of their Top 20 Most Downloaded Articles in August 2009

165. Switchable Molecular Conductivity, Ke Wang, Norma L. Rangel, Subrata Kundu, Juan C. Sotelo, Roberto M. Tovar, Jorge M. Seminario, and Hong Liang; J. Am. Chem. Soc., 131, 10447-10451 (2009).  Featured in the cover page of the journal.

164. Light-Activated Molecular Conductivity in the Photoreactions of Vitamin D3;Norma L. Rangel, Kristen S. Williams, Jorge M. Seminario, J. Phys. Chem. A, 113, 24, 6740-6744 (2009)

163. DNA origami impedance measurement at room temperature; Alfredo D Bobadilla, Edson P Bellido, Norma L Rangel, Hong Zhong, Michael Norton, Alexander Sinitskii, and Jorge M. Seminario; J. Chem. Phys., 130 171101 (2009).  Selected for the Vir. J. Nan. Sci. & Tech., Vol. 19, Issue 20, Organic-Inorganic hybrid nanostructures (2009); and for the May 15, 2009 issue of Vir. J. Bio. Phys. Res. (2009)

162. Transverse Electronic Transport in Double-Stranded DNA Nucleotides; Luis A. Jauregui, Karim Salazar-Salinas, and Jorge M. Seminario; J. Phys. Chem. B, 113 (18) 6230-6239 (2009).  Selected for the March 15, 2009 issue of Vir. J. Bio. Phys. Res. (2009)

161. Current-voltage-temperature characteristics of DNA origami; Edson P Bellido, Alfredo D Bobadilla, Norma L Rangel, Hong Zhong, Michael Norton, Alexander Sinitskii, and J. M. Seminario, Nanotechnology 20, 175102, (2009)

160. Molecular biosensor based on a coordinated iron complex; K. Salazar-Salinas, L. A. Jauregui; C. Kubli-Garfias, and J. M. Seminario, J. Chem. Phys., 130, 105101-1-9, (2009). Selected for the Vir. J. Bio. Phys. Res., Vol. 17, Issue 6, Instrumentation Development (2009)

159. Reactivity of Bimetallic Nanoclusters Toward the Oxygen Reduction in Acid Medium; Balbuena, PB; Wang, YX; Lamas, EJ; Calvo, SR; Agapito, LA; Seminario, JM; in Device and Materials Modeling in PEM Fuel Cells; Topics in Applied Physics; Volume 113, pp 509-532 (Springer-Verlag, Berlin, 2009)

  ** "Experimentos para cerrar la brecha,"  J. M. Seminario, Perú Económico, Abril 2009, p. 11, 2009.

 

158. Graphene Terahertz Generators for Molecular Circuits and Sensors; N. L. Rangel and J. M. Seminario, J. Phys. Chem. A, 112 (51), 13699-13705, 2008

157. Impedance measurements on a DNA junction, Sungmin Hong, Luis A. Jauregui, Norma L. Rangel, Huan Cao, Scott Day, Michael L. Norton, Alexander S. Sinitskii, and Jorge M. Seminario, J. Chem. Phys., 128, 201103 (1-4) (2008). Selected for the Vir. J. Nan. Sci. & Tech. Volume 17 Issue 23 Organic-Inorganic Hybrid Nanostructures. (2008).  Selected for Vir. J. Bio. Phys. Res. Volume 15 Issue 11 DNA Conformational Dynamics (2008)

156. Program for the Analysis of Molecular Arrays of Highly Nonlinear Devices, Gimenez, A.J.; Luna-Barcenas, G.; Seminario, J.M.; Nanotechnology, 8th IEEE Conference, 18-21 Aug. 2008 Page(s):715–716

155. Single-Electron Transistor-Tunable Tunnel Barrier Based Non-Volatile Memory, Meka, S.; Seminario, J.M.; Nanotechnology, 8th IEEE Conference, 18-21 Aug. 2008, 711–714

154. Transversal Characteristics of DNA devices, Jauregui, L.A.; Seminario, J.M.; Nanotechnology, 2008. Nano-08. 8th IEEE Conference on, 18-21 Aug. 2008, 725-728

153. Local reactivity of O2 to Pt3 on Co3Pt and related backgrounds, Juan C. Sotelo and Jorge M. Seminario, J. Chem. Phys., 128, 204701 (1-11) (2008)

152. A DNA sensor for sequencing and mismatches based on electron transport through Watson-Crick and non-Watson-Crick base pairs, L. A. Jauregui and J. M. Seminario, IEEE Sensors, 8 (6) 803-814 (2008)

151. The Science and Technology of Nano/Molecular Electronics: Theory, Simulation, and Experimental Characterization, J. Seminario, A. Zacarías, P. Derosa, C. De la Cruz, L. Cordova, J. Bastos, H. Figueroa, 6 (2) 1233-1298, (2008)

150. Moletronics--a brief comment, J. M. Seminario, J. Nanoc. Moletron. 6 (1) 1119-1146 (2008)

149. Effects of Substituents on Molecular Devices, R. M. Tovar, K. P. Johnson, K Ashline, and J. M. Seminario, Int. J. Quantum Chem. 108, 1546-1554 (2008)

148. Nano-micro interface to read molecular potentials into current-voltage based electronics, N. L. Rangel and J. M. Seminario, J. Chem. Phys. 128, 114711 (2008). Selected for the Virtual Journal of Nanoscale Science & Technology. Vir. J. Nan. Sci. & Tech. Volume 17 Issue 13 Organic-Inorganic Hybrid Nanostructures (2008)

147. Identifying Receptor-Ligand Interactions through an ab Initio Approach, P. F. Salazar and J. M. Seminario, J. Phys. Chem B, in press; 112(4); 1290-1292 (2008)

146. Harmonic force field for glycine oligopeptides, E. J. Bautista and J. M. Seminario, Int. J. Quantum Chem. 108 (1) 180-188 (2008)

 

145. Bi-atomic substrates for bulk-molecule interfaces: The PtCo-oxygen interface, J. C. Sotelo and J. M. Seminario, J. Phys. Chem., 127 (24) 244706 (13 pp) (2007)

144. Simple Energy Corrections for Precise Atomization Energies of CHON Molecules, P. F. Salazar and J. M. Seminario, J. Phys. Chem. A, 111 (43) 11160-11165 (2007).

143. Ab initio analysis of electron currents through benzene, naphthalene, and anthracene nanojunctions, L. Yan, E. J. Bautista, and J. M. Seminario, Nanotechnology, 18, 485701 (8pp), (2007)

142. Ab initio analysis of electron transport in oligoglycines, E. J. Bautista, L. Yan, and J. M. Seminario, J. Phys. Chem. C, 111 (39), 14552-14559 (2007)

141. Study of nano-Structured Silicon-Phenyl nanoclusters Towards Single Molecule Sensing, C. Herrera and J. M. Seminario, Int. J. High Speed Elec. Syst., 17 (2) 327-338, (2007)

140. Molecular dynamics simulations of signal transmission through a glycine peptide chain, L. Miao and J. M. Seminario, J. Chem. Phys., 127, 134708 1-5, (2007).  Also in Vir. J. Bio. Phys. Res. Volume 14 Issue 8 / Information Transfer in Biological Systems. And Vir. J. Nan. Sci. & Tech. Volume 16 Issue 16 Organic-Inorganic Hybrid Nanostructures.

139. A Direct Approach for the Electron Transport through Molecules, D. O. Ortiz and J. M. Seminario, J. Chem. Phys., 127, 111106 1-3, (2007)

138. Conductance model of gold-molecule-silicon and carbon nanotube-molecule-silicon junctions, L. A. Agapito, E. J. Bautista, and J. M. Seminario, Phys. Rev. B, 76, 115316 1-12, (2007). Also in Vir. J. Nan. Sci. & Tech. / Volume 16 / Issue 14 / Carbon Annotubes and Related Studies

137. Quantum Current-Voltage Relation for a Single Electron, J. M. Seminario, J. Phys. B: At. Mol. Opt. Phys. 40, F275-F276, (2007). 

136. Determination of Precise Harmonic Force Constants for Alanine Polypeptides, L. H. Reyes and J. M. Seminario, Theochem., 818, 125-129 (2007)

135. Transfer of signatures from the vibrational spectrum of benzene to a silicon cluster, J. M. Seminario and C. Herrera, Phys. Rev. A. 75, 063202 (2007). Also in Vir. J. Nan. Sci. & Tech. Volume 15 Issue 25. And Vir. J. Bio. Phys. Res. Volume 13 Issue 12 Quantum Mechanical Dynamics

134. Molecular dynamics simulations of the vibrational signature transfer from a glycine peptide chain to nanosized gold clusters, L. Miao and J. M. Seminario, J. Phys. Chem. C, vol. 111 (23) 8366-8371 (2007)

133. Electronic and structural properties of oligo phenylene ethynylenes on Au(111) surfaces, Ling Miao and J. M. Seminario, J. Chem. Phys., 184706 (1-7) (2007). Vir. J. Nan. Sci. & Tech. / Volume 15 / Issue 21 / Supramolecular and Biochemical Assembly. 

132 Field induced conformational changes in bimetallic oligoaniline junctions, J. A. Sotelo, L. Yan, M. Wang, and J. M. Seminario, Phys. Rev. A, 022511 (13 pages) (2007). Also in Vir. J. Nan. Sci. & Tech. / Volume 15 / Issue 9 / Organic-Inorganic Hybrid Nanostructures. 

131. Cascade configuration of logical gates processing information encoded in molecular potentials, J. M. Seminario, L. Yan, Int. J. Quantum Chem., vol. 107 (3), pp 754-761 (2007)

130. Electron Transport in Nano-Gold-Silicon Interfaces, L. Yan and J. M. Seminario, Int. J. Quantum Chem., vol. 107 (2), pp 440-450 (2007)

 

129. The nanoCell: A Chemically Assembled Molecular Electronic Circuit, J. M. Seminario, Y. Ma, V. Tarigopula, IEEE Sensor Journal, vol. 6 (6), pp 1614-1626 (2006)

128. Molecular electrostatic devices on graphite and silicon surfaces, N. L. Rangel, J. M. Seminario, J. Phys. Chem. A, vol. 110 (44), pp 12298-12302 (2006)

127. Intensity enhancement of the vibrational spectrum of oxygen when attached to a platinum nanocluster, J. Seminario, L. Saenz, J. Chem. Phys., vol. 125, 174302 (2006)

126. Platinum testbeds: Interaction with oxygen, L. R. Saenz, P. B. Balbuena, and J. M. Seminario, J. Phys. Chem. A, vol. 110, 11968-11974 (2006)

125. Electrical characteristics of bulk-molecule interfaces P. B. Balbuena, L. R. Saenz, C. Herrera, J. M. Seminario, in Nanomaterials Design and Simulation, P. B. Balbuena and J. M. Seminario, Eds., Theo. Comp. Chem. Vol 18, pp 1-33, Amsterdam, Elsevier (2006)

124. Metal-Molecule-Semiconductor Junctions: An Ab Initio Analysis, L. A. Agapito, J. M. Seminario, in Molecular and Nano Electronics: Analysis, Design and Simulation, J. M. Seminario Ed., Theo. Comp. Chem. Vol 17, pp 1-54, Amsterdam, Elsevier (2006)

123. Analysis of Programmable Molecular Electronic Systems, Y. Ma, J. M. Seminario, in Molecular and Nano Electronics: Analysis, Design and Simulation, J. M. Seminario Ed., Theo. Comp. Chem. Vol 17, pp 1-54, Amsterdam, Elsevier (2006)

122. Encoding and transport of information in molecular and biomolecular systems, J. M. Seminario, L. Yan, Y. Ma, IEEE Trans. Nanotechnology, vol. 5 (5) 436-440 (2006)

121. Mixed-Valence Transition Metal Complex Based Integral Architecture for Molecular Computing (I): Attachment of Linker Molecule to Silicon (100)-2x1 Surface, P. Zhao, D Woolard, J. M. Seminario, R. Trew, Int. J. High Speed Electronics Syst., vol 16, 705-712 (2006)

120. Adsorption and dissociation of H2O2 on Pt and Pt-alloy clusters and surfaces, P. B. Balbuena, S. R. Calvo, E. J. Lamas, P. F. Salazar, J. M. Seminario, J. Phys. Chem. B, vol 110, 17452-17459 (2006)

119. Terahertz Signal Transmission in Molecular Systems, L. Yan, Y. Ma, and J. M. Seminario, Int. J. High Speed Electronics Syst., vol 16, 669-675 (2006)

118. Molecular-based processing and transfer of information in the terahertz domain for military and security applications, Y. Ma, L. Yan, and J. M. Seminario, Proc. SPIE vol. 6212, 621204:1-8 (2006).

117. Transient Behavior at the nanoscale, Y. Ma and J. M. Seminario, J. Chem. Phys., vol. 124, 171102-1-2 (2006)

116. The Atomistic Nature of Transient and Steady State Responses, Y. Ma and J. M. Seminario, J. Phys. Chem. B, vol. 110, 9708-9712 (2006)

115. Perfluorobutane Sulfonic Acid Hydration and Interactions with O2 Adsorbed on Pt3, L. Yan, P. B. Balbuena, J. M. Seminario, J. Phys. Chem. A, vol. 110, 4574-4581 (2006).

114  Moletronics Modeling towards Molecular Potentials, L. Yan and J. M. Seminario, Int. J. Quantum Chem., vol. 106, pp. 1964-1969, (2006)

113. Performance of Multiplicity-Based Energy Correctors for Molecules Containing Second-Row Elements, L. A. Agapito, M. G. Maffei, P. F. Salazar, J. M. Seminario, J. Phys. Chem. A, vol. 110, pp. 4260-4265, (2006)

112. Encoding Information using Molecular Vibronics, L. Yan, Y. Ma, and J. M. Seminario, J. Nanoscience and Nanotechnology, 5, 675-684 (2006).

111  Energy Correctors for Accurate Prediction of Molecular Energies, J. M. Seminario, M. G. Maffei, L. A. Agapito, P. F. Salazar, J. Phys. Chem. A, vol 110, 1060-1064 (2006)

 

110  nano-Detectors using molecular circuits operating at THz frequencies, J. M. Seminario, L. Yan, and Y. Ma, Proc. SPIE, vol. 5995, 230-244 (2005)

109  Transmission of Vibronic Signals in Molecular Circuits, J. M. Seminario, L. Yan, and Y. Ma, J. Phys. Chem., Vol 109, 9712-9715 (2005)

108.  Scenarios for Molecular–Level Signal Processing, J. M Seminario, L. Yan, and Y. Ma, Proc. IEEE Vol 10, 1753-1764 (2005)

107.  Electronic Structure and Electron Transport Characteristics of a Cobalt Complex, L. Yan, J. M. Seminario, J. Phys. Chem. A, Vol. 109, 6628-6633 (2005)

106.  Encoding and transport of information in molecular and biomolecular systems, J. M. Seminario, L. Yan, Y. Ma, Proc. IEEE Nanotech. Conf, Vol. 5 (2005)

105.  Terahertz Molecular Electronics Devices and Systems, Y. Ma, L. Yan, J. M. Seminario, Proc. SPIE, Vol. 5790, 206-218 (2005)

104.  Density functional theory study of adsorption of OOH on Pt-based bimetallic clusters alloyed with Cr, Co, and Ni , J. M. Seminario, L.A. Agapito, L. Yan, and P. B. Balbuena, Chem. Phys. Lett., Vol. 410, 275-281 (2005)

103.  Molecular Dynamics Simulations of a Molecular Electronics Device: The NanoCell, J. M. Seminario, P. A. Derosa, L. E. Cordova, and B. H. Bozard , Comp. Chem.: Rev. Curr. Trends, Singapore, World Scientific, Vol. 9, 85-119 (2005)

102.  Ab initio analysis of electron currents in thioalkanes, J. M. Seminario and L. Yan, Int. J. of Quantum Chem., Int. J. Quantum Chem., Vol. 102, 711-723 (2005).

101.  Vibrational Study of a Molecular Device using Molecular Dynamics Simulations, J. M. Seminario, P. A. Derosa, B. H. Bozard, and K. Chagarlamudi., J. Nanoscience and Nanotechnology, 5(2), 1-11 (2005).

100.  Molecular Electronics. Approaching Reality, J. M. Seminario, Nature Materials, Vol. 4, 111-113, (2005)

 

***.  Theoretical Research of Mixed-Valence Transition Metal Complex for Molecular Computing, P. Zhao, D. Woolard, J. M. Seminario, IEEE Nanotech. Conf, Vol. 4, 277 (2004).

***.  Practical Aspects of Electron Transport through Single Molecules, J. M. Seminario, IEEE Nanotech. Conf, Vol. 4, 518-520 (2004).

99.  Nanometer-Size Conducting and Insulating Molecular Devices, J. M. Seminario, C. E. De La Cruz, P. A. Derosa and L. Yan,  J. Phys. Chem. B. 108, 17879-17885 (2004).

98.  Clustering Effects on Discontinuous Gold Film NanoCells, J. M. Seminario, Y. Ma, L. A. Agapito, L. Yan, R. A. Araujo, S. Bingi, N. S. Vadlamani, K. Chagarlamudi, T. S. Sudarshan, M. L. Myrick, P. E. Colavita, P. D. Franzon, D. P. Nackashi, L. Cheng, Y. Yao, and J. M. Tour, J. Nanoscience and Nanotechnology, 4(7), 907-917 (2004).

97.  Molecular Devices Operating at Terahertz Frequencies: Theoretical Simulations and Perspectives, J. M. Seminario, Proc. SPIE, 5411, 103-115 (2004).

96.  Adsorption of O, OH, and H2O on Pt-based bimetallic clusters alloyed with Co, Cr, and Ni, P. B. Balbuena, D. Altomare, N. Vadlamani, S. Bingi, L. A. Agapito, and J. M. Seminario, J. Phys. Chem. A, 108 (30), 6378-6384 (2004).

95. Theoretical Interpretation of Intrinsic Linewidths Observed in Inelastic Electron Tunneling Experiments, J. M. Seminario, L. E. Cordova, J. Phys. Chem. A, 108 (24), 5142-5144 (2004).

94. Negative Differential Resistance in Metallic and Semiconducting Clusters, J. M. Seminario, R. A. Araujo, and L. Yan, J. Phys. Chem. B, 108 (22), 6915-6918, (2004).

93. Molecular Electronics: Analysis and Design of Switchable and Programmable Devices Using ab-initio Methods, P. A. Derosa, V. R. Tarigopula and J. M. Seminario, Dekker Encyclopedia of Nanoscience and Nanotechnology, Marcel Dekker, Inc., 2081-2099 (2004).

92.A Molecular Device Operating at Terahertz Frequencies: Theoretical Simulations, J. M. Seminario, P. A. Derosa, L. E. Cordova, and B. H. Bozard, IEEE Trans. Nanotechnology, 3(1), 215-218 (2004). 

 

**. The analysis, design, and simulation of molecular electronic devices using ab initio based methods: The negative diferential resistance, J. M. Seminario, R. Araujo, L. Yan, Y. Ma, Semiconductor Devices Res. Symp. 2003 Int., 415-416, 2003.

91. Theoretical analysis of oxygen adsorption on Pt-based clusters alloyed with Co, Ni, or Cr embedded in a Pt matrix, P. B. Balbuena, D. Altomare, L. Agapito, and J. M. Seminario, J. Phys. Chem. B, 107, 13671-13680 (2003).

90. An ab-initio Approach to the calculation of Current-Voltage Characteristics of programmable Molecular Devices, J. M. Seminario, L. E. Cordova, and P. A. Derosa, Proc. IEEE, 91(11), 1958-1975 (2003).

89. A Programmable Molecular Diode Driven by Charge-Induced Conformational Changes, P. A. Derosa, S. Guda, and J. M. Seminario, J. Am. Chem. Soc. 125, 14240-14241 (2003).

88. A Theory-Guided Approach to Molecular Electronics, Analysis, Design, and Simulation, Jorge M. Seminario, Proc. of the 3rd IEEE Nanotech. Conf., (2003).

 

87. Towards the Design of Programmable Self-Assembled DNA-Carbon Nanotubes: An Approach to Nanobiotronics, J. M. Seminario, L. A. Agapito, and H. P. Figueroa, in Proc. IEEE Nanotech. Conf. 287-290 (2002).

86. Search for Minimum Molecular Programmable Units, J. M. Seminario, L. E. Cordova, and P. A. Derosa, Proc. IEEE Nanotechnology Conf. 421-424 (2002). 

85. Theoretical Interpretation of Switching in Experiments with Single Molecules, J. M. Seminario, P. A. Derosa, and J. L. Bastos, J. Am. Chem. Soc. 124, 10266-10267 (2002).

84. Application of Density Functional Theory to the Study and Design of Molecular Electronic Devices: The Metal-Molecule Interface, P. A. Derosa, A. C. Zacarias, and J. M. Seminario, Reviews in modern quantum chemistry, Ed. Sen K.D., World Scientific, Singapore, 1537-1567 (2002)

83. Analysis of a dinitro based molecular device, J. M. Seminario, A. G. Zacarias, and P. A. Derosa, J. Chem. Phys., 116, 1671-1683, (2002).

 

82.  Toward multiple-valued configurable random molecular logic units, J. M. Seminario and L. E. Cordova, Proc. IEEE-NANO, 65-68 (2001).

81.  Properties of Small Bimetallic Ni-Cu Clusters, P. A. Derosa, J. M. Seminario, and P. B. Balbuena, J. Phys. Chem. A, 105, 7917-7925 (2001)

80.  Electrochemical Testing of Potential Molecular Devices, D. W. Price, S. M. Dirk, A. M. Rawlett, J. Chen, W. Wang, M. A. Reed, A. G. Zacarias, J. M. Seminario, and J. M. Tour, Mater. Res. Soc. Symp. Proc. 660, 2001, JJ9.4.1/D7.4.1-JJ9.4.9/D7.4.9. (2001).

79.  A Theoretical Analysis of Metal-Molecule Contacts, J. M. Seminario, C. E. De La Cruz, P. A. Derosa, J. Am. Chem. Soc., 123, 5616-5617 (2001).

78.  Molecular Gain in a Thiotolane System, J. M. Seminario and P. A. Derosa, J. Am. Chem. Soc., 123, 12418-12419 (2001).

77.  Computational characterization of energetic materials, P. Politzer, J. S. Murray, J. M. Seminario, P. Lane, M. E. Grice, M. C. Concha, J. Mol. Struct. (Theochem), 573, 1-10 (2001).

76.  Theoretical Analysis of Complementary Molecular Memory Devices, J. M. Seminario, A. G. Zacarias, and P. A. Derosa, J. Phys. Chem. A, 105(5), 791-795 (2001) Featured on the journal cover page

75.  Electron Transport through Single Molecules: Scattering Treatment using Density Functional and Green Function Theories, P. A. Derosa and J. M. Seminario, J. Phys. Chem. B, 105, 471-481 (2001).

 

74.  Lowest Electronic Exited States of Poly(para-cyclobutadienylenecyclopentadienylcobalt)butadienylene, B. C. Harrison, J. M. Seminario, U. H. F. Bunz, and M. L. Myrick, J. Phys. Chem. A 104 5937-5941 (2000).

73.  Theoretical Study of a Molecular Resonant Tunneling Diode, J. M. Seminario, A. G. Zacarias, and J. M. Tour, J. Am. Chem. Soc. 122 3015 3020 (2000).

 

72.  Molecular Current-Voltage Characteristics, J. M. Seminario, A. G. Zacarias, and J. M. Tour, J. Phys. Chem. A 103 7883-7887 (1999).

71.  Lowest Energy States of Small Pd Clusters Using Density Functional Theory and Standard ab Initio Methods. A Route to Understanding   Metallic Nanoprobes, A. G. Zacarias, M. Castro, J. M. Tour, and J. M. Seminario, J. Phys. Chem. A 103 7692-7700 (1999).

70.  Ab initio and DFT for the Strength of Classical Molecular Dynamics, J. M. Seminario, in Molecular Dynamics: From Classical to Quantum Methods. Theoretical and Computational Chemistry vol. 7. P. B. Balbuena and J. M. Seminario Eds., Elsevier, Amsterdam, (1999).

69.  Density Functional Theory for the Study of Single Molecule Electronic Systems, in International Workshop on Electron Correlations and Material Properties, edited by A. Gonis, N. Kioussis, and M. Ciftan, New York: Kluwer Academic/Plenum Publishers, (1999).

68.  Density Functional Theory Study of Copper Clusters, P. B. Balbuena, P. A. Derosa, and J. M. Seminario, J. Phys. Chem. B 103 2830-2840 (1999).

67.  Molecular Alligator Clips for Single Molecule Electronics. Studies of Group 16 and Isonitriles Interfaced with Au Contacts, J. M. Seminario, A. G. Zacarias, and J. M. Tour, J. Am. Chem. Soc. 121 411-416 (1999).

 

66.  Theoretical Interpretation of Conductivity Measurements of a Thiotolane Sandwich. A Molecular Scale Electronic Controller, J. M. Seminario, A. G. Zacarias, and J. M. Tour, J. Am. Chem. Soc. 120, 3970-3974 (1998).

65.  Molecular Scale Electronics: Synthetic and Computational Approaches to Nanoscale Digital Computing, J. M. Tour, M. Kozaki, and J. M. Seminario, J. Am. Chem. Soc., 120, 8486-8493 (1998).

64.  Ab Initio Methods for the Study of Molecular Systems for Nanometer Technology: Toward the First Principles Design of Molecular Computers, in Molecular Electronics: Science and Technology, edited by A. Aviram and M. Ratner, pg. 68-94, Annals of the New York Academy of Sciences, New York, (1998)

63.  Energetics of Amonium dinitramide decompositions Steps, P. Politzer, J. M. Seminario, and M. Concha, , J. Mol. Struct. ( Theochem), 427, 123-129 (1998).

62.  Use of Density Functional Methods to Compute Heats of Reactions, in Computational Thermochemistry: Prediction and Estimation of Molecular Thermodynamics, edited by K. K. Irikura and D. J. Frurip (American Chemical Society, 1998), p. 359-368.

61.  Revised Structures of N-Substituted Dibrominated Pyrrole Derivatives and Their Polymeric Products. Termaleimide Models with Low Optical Band Gaps, D.-S. Choi, S. Huang, M Huang, T. S. Barnard, R. D. Adams, J. M. Seminario, and J. M. Tour, J. Org. Chem. 63, 2646-2655 (1998).

60.  SCMEH-MO calculations on lanthanide systems V. A comparison of DFT and SCMEH-MO methods on Nd(CO)6, E. A. Boudreaux and J. M. Seminario, J. Mol. Struct. ( Theochem), 425, 25-28 (1998).

 

59.  Systematic Study of the Lowest Energy States of Aun(n=1-4) Using DFT, J. M. Seminario and J. M. Tour, Int J. Quantum Chem. 65, 749 (1997).

58.  A Combined DFT/MD procedure for the study and Design of Materials, J. M. Seminario, in Computational Chemistry and Chemical Engineering, edited by G. Cisneros, J. A. Cogordan, M. Castro and C. Wang (World Scientific, Singapore, 255-267 (1997).

57.  Density Functional Investigation of Some Decomposition routes of Methyl Nitrate, P. Politzer, J. M. Seminario, M. C. Concha, and A. G. Zacarias, Int. J. Quantum Chem. 64, 205 (1997).

56.  Vibrational Analysis of 1,3,3-Trinitroazetidine Using Matrix Isolation Infrared Spectroscopy and Quantum Chemical Calculations, C. A. Thompson, J. K. Rice, T. P. Rusell, J. M. Seminario, and P. Politzer, J. Phys. Chem. A 101, 7742-7748 (1997).

55.  A Systematic Study of the Lowest Energy States of Pd, Pd2 and Pd3, J. M. Seminario, A. G. Zacarías and M. Castro, Int. J. Quantum Chem. 61, 515 (1997).

54.  A Density Functional Analysis of a Decomposition of 4-Nitro-1,2,3,-triazole through Evolution of N2, P. Politzer, M. E. Grice and J. M. Seminario, Int. J. Quantum Chem. 61, 389 (1997).

 

53.  Reaction Energetics of Tetrahedrane and Other Hydrocarbons: Ab initio and Density Functional Treatments, J. M. Seminario, P. Politzer, H. J. Soscun M., A. G. Zacarías, and M. Castro, Int. J. Quantum Chem. S30, 139 (1996).

52.  Density Functional Calculations of Heats of Reaction, P. Politzer, J. J. M. Wiener, and J. M. Seminario, in Recent Developments and Applications of Modern Density Functional Theory, J. M. Seminario Ed. Elsevier, (1996).

51.  The Calculation of Intramolecular Force Fields from Second Derivative Tensors, J. M. Seminario, Int. J. Quantum Chem. Int. J. Quantum Chem. S30, 59 (1996).

50.  DFT Study of Nickel: Towards the MD Simulation of the Nickel-Water Interface, P. B. Balbuena and J. M. Seminario, in Recent Developments and Applications of Modern Density Functional Theory, J. M. Seminario Ed. Elsevier, (1996).

49.  Density Functional Study of Amine Sensitization of Nitromethane, P. Politzer, J. M. Seminario and A. G. Zacarias, J. Mol. Phys. 89, 1511 (1996).

48.  Quantitative Equilibrium Constants Between CO2 and Lewis Bases from FTIR Spectroscopy, J. C. Meredith, K. P. Johnston, J. M. Seminario, S. G. Kazarian, and C. A. Eckert, J. Phys. Chem. 100, 10837 (1996).

 

47.  Density Functional Theory: Further Applications, P. B. Balbuena and J. M. Seminario in Density Functional Theory: A tool for Chemistry, J. M. Seminario and P. Politzer, Eds., Elsevier (1995).

46.  Density Functional Studies of Decomposition Processes of Energetic Molecules, P. Politzer, J. M. Seminario and M. E. Grice in Density Functional Theory: A tool for Chemistry, J. M. Seminario and P. Politzer, Eds., Elsevier (1995).

45.  An Introduction to Density Functional Theory in Chemistry, J. M. Seminario in Density Functional Theory: A tool for Chemistry, J. M. Seminario and P. Politzer, Eds., Elsevier (1995).

44.  Molecular Dynamics Simulation of Liquid Nitromethane Shocked at 143 kbar, J. M. Seminario, M. C. Concha and P. Politzer, Int. J. Quantum Chem., S29, 621 (1995).

43.  A Density Functional/Molecular Dynamics Study of the Structure of Liquid Nitromethane, J. M. Seminario, M. C. Concha and P. Politzer, J. Chem. Phys, 102, 8281 (1995).

 

42.  Antiaromaticity in Relation to 1,3,5,7-Cyclooctatetraene Structures, P. Politzer, J. S. Murray, and J. M. Seminario, Int. J. Quantum Chem., 50, 273 (1994).

41.  Structure of Trans-Rh(PH3)2(CO)X (X = F, Cl) Using Hartree-Fock/MBPT(2) and Density Functional Theory, E. A. Salter, A. Wierzbicki, J. M. Seminario, N. W. Hoffman, M. L. Easterling and J. D. Madura, J. Phys. Chem. 98, 12945 (1994).

40.  A Study of Small Systems Containing H and O atoms Using Non-Local Functionals: Comparisons with ab initio and Experiment, Jorge M. Seminario, Int. J. Quantum Chem., 28, 655 (1994)

39.  Theoretical Analyses of O2/H2O Systems under Normal and Supercritical Conditions, J. M. Seminario, M. C. Concha, J. S. Murray and P. Politzer, Chem. Phys. Lett. 225, 25 (1994).

38.  Does Antiaromaticity Imply Destabilization?, J. S. Murray, J. M. Seminario and P. Politzer, Int. J. Quantum Chem. 49, 575 (1994).

 

37.  Computational Study of the Structure of Dinitraminic Acid, HN(NO2)2 and the Energetics of Some Possible Decomposition Steps, P. Politzer and J. M. Seminario, Chem. Phys. Lett. 216, 348, (1993).

36.  Anomalous Stabilizing and Destabilizing Effects in Some Cyclic p-Electron Systems, P. Politzer, M. E. Grice, J. S. Murray and J. M. Seminario, Can. J. Chem. 71, 1123 (1993)

35.  Density Functional and ab Initio Computational Studies of Palladium Clusters, J. M. Seminario and P. Politzer, Int. J. Quantum Chem. 27, 263 (1993).

34.  Energy Changes Associated with some Decomposition Steps of 1,3,3-Trinitroazetidine; A Non-local Density Functional Study, P. Politzer and J. M. Seminario, Chem. Phys. Lett. 207, 27 (1993)

33.  Density Functional Study of the Structure and Some Decomposition Reactions of the Dinitramide Anion, N-(NO2)2 , P. Politzer, J. M. Seminario, M. Concha and P. Redfern, J. Mol. Struct. (Theochem), 287, 235 (1993). 

32.  Energetics using DFT: comparisons to precise ab initio, and Experiment, J. M. Seminario, Chem. Phys. Lett. 206, 547 (1993).

31.  Some Applications of Local Density Functional Theory to the Calculation of Reaction Energetics, P. Politzer, J. M. Seminario, M. C. Concha and J. S. Murray, Theor. Chimica Acta, 85, 127 (1993).

 

30.  Chemical Applications of Local Density Functional Theory, P. Politzer and J. Seminario, Trends in Physical Chemistry, 3, 175 (1992). 

29.  Gaussian-2 and Density Functional Studies of NH2-NO2 Dissociation, Inversion, and Isomerization, J. M. Seminario and P. Politzer, Int. J. Quantum Chem. S26, 497 (1992).

28.  Computational Analysis of Dinitramine and Chlorine Derivatives of Benzene and s-Tetrazine, P. Politzer, J. S. Murray, J. M. Seminario and R. S. Miller, J. Mol. Struct. (Theochem) 262, 155 (1992).

27.  An Analysis of Molecular Electrostatic Potentials Obtained by a Local Density Functional Approach, J. S. Murray, J. M. Seminario, M. C. Concha and P. Politzer, Int. J. Quantum Chem., 44, 113 (1992). 

26.  C-H Bond Dissociation of Acetylene: Local Density Functional Calculations, D. Habibollahzadeh, J. S. Murray, M. Grodzicki, J. M. Seminario and P. Politzer, Int. J. Quantum Chem., 42, 267 (1992)

25.  Calculated Structures and Relative Stabilities of Furoxan, some 1,2-dinitrosoethylenes and other isomers, J. M. Seminario, M. C. Concha and P. Politzer, J. Comp. Chem., 13, 177 (1992).

 

24.  Calculation of Molecular Geometries and Energies by a Local Density Functional Approach, J. M. Seminario, M. C. Concha and P. Politzer, Int. J. Quantum Chem. (Symposia), 25, 249 (1991).

23.  A Computational Study of the Concerted Gas Phase Triple Dissociation of 1,3,5-triazacyclohexane and its 1,3,5-trinitro Derivative (RDX), D. Habibollahzadeh, M. Grodzicki, J. M. Seminario and P. Politzer, J. Phys. Chem., 95, 7699 (1991).

22.  Energy Barriers of Symmetry-Forbidden Reactions: Local Density Functional Calculations, M. Grodzicki, J. M. Seminario and P. Politzer, J. Chem. Phys., 94, 1668 (1991).

*  Computational Analyses of CL-20 Polymorphs, P. Politzer, J. S. Murray, P. Lane, J. M. Seminario and M. E. Grice, Proceedings of the JANNAF Meeting, April 1991.

21.  A Computational Study of Relative Bond Strengths and Stabilities of a Series of Amine and Nitro Derivatives of Tripismane and Some Azatripismanes, J. S. Murray, M. Concha, J. M. Seminario and P. Politzer, J. Phys. Chem., 95, 1601 (1991).

20.  Effects of Simultaneous Presence of Nitro and Amine Substituents in Cubane and Some Azacubanes, J. S. Murray, J. M. Seminario and P. Politzer, Struct. Chem. 2, 154 (1991).

19.  First Principles Theoretical Methods for the Calculation of Electronic Charge Densities and Electrostatic Potentials, J. M. Seminario and P. Politzer, in The Application of Charge-Density Research to Chemistry and Drug Design, G. A. Jeffrey, Plenum Press, (1991)

18.  Effect of the Amine group on Relative Bond Strengths in Cubane and Azacubanes, J. S. Murray, J. M. Seminario and P. Politzer, Struct. Chem. 2, 567 (1991).

 

17.  Average Local Ionization Energies Computed on the Surfaces of Some Strained Molecules, J. S. Murray, J. M. Seminario, P. Politzer and P. Sjoberg, Int. J of Quantum Chem., 24, 645 (1990)  

16.  Isoelectronic Changes in Energy of quark atoms and Molecules Via the Levy Equation, K. D. Sen and J. M. Seminario, Theor. Chimica Acta, 77, 57 (1990).

15.  Application of Local Density Functional Theory to the Study of Chemical Reactions, J. M. Seminario, M. Grodzicki, and P. Politzer, in Density Functional Approaches to Chemistry, J. K. Labanowski and J. W. Andzelm, eds., Springer, (1990). 

14.  Anomalous Energy Effects Associated with the Presence of Aza Nitrogens and Nitro Substitutes in Some Strained Systems, J. S. Murray, J. M. Seminario, P. Lane and P. Politzer, J. Mol. Struct. (Theochem), 207, 193 (1990).

13.  Computational Analysis of Some Possible Initial Steps in the Unimolecular Thermal Decompositions of 1,3-Diazacyclobutane and its Nitramine Derivative, M. Grodzicki, J. M. Seminario and P. Politzer, Theor. Chimica Acta, 77, 359 (1990).

12.  Application of Z-dependent Perturbation Theory to Autoionizing States of Helium-like Atoms: Feshbach Projection Method, J. M. Seminario and F. Sanders, Phys. Rev. A, 42, 2562 (1990).

11.  Anomalous Energy Effects in Some Aliphatic and Alicyclic Aza-systems and their Nitro Derivatives, J. S. Murray, P. C. Redfern, J. M. Seminario and P. Politzer, J. Phys. Chem., 94, 2320 (1990).

10.  Conformation-dependent Effects of the Nitro Group Upon Some Strained Tertiary C-C Bonds, M. Grodzicki, J. M. Seminario and P. Politzer, J. Phys. Chem., 94, 624 (1990).

9.  Calculated Structures, Relative Energies and Electrostatic Potentials of Some Tetraaza Cyclic Systems, P. Politzer and J. M. Seminario, Struct. Chem., 1, 325 (1990).

 

8.  A Proposed Interpretation of the Destabilizing Effect of Hydroxyl Groups on Nitroaromatic Molecules, P. Politzer, J. M. Seminario and P. R. Bolduc, Chem. Phys. Lett., 158, 463 (1989). 

7.  Analysis of Different Computational Treatments of Highly-strained Molecules, J. M. Seminario and P. Politzer, Chem. Phys. Lett., 159, 27 (1989).

*   Computational Studies of Thermal Decomposition: Energetic Nitramines, M. Grodzicki, J. M. Seminario, P. Politzer and Jane Murray, in Science at the National Supercomputer Center, Consortium for Scientific Computing (1989).

6.  Electronegativities and Isoelectronic Energy and Electronegativity Differences for Monatomic Systems with Non-Integral Nuclear Charges: Local Spin Density Calculations, K. D. Sen, J. M. Seminario and P. Politzer, Phys. Rev. A, 40, 2260 (1989).

5.  Computational Analysis of the Structures, Bond Properties and Electrostatic Potentials of Some Nitrotetrahedranes and Nitroazatetrahedranes, P. Politzer and J. M. Seminario, J. Phys. Chem., 93, 4742 (1989).

4.  Z Transition State Calculations of Energy Changes and Electrostatic Potentials in Isoelectronic Atoms and Molecules, K. D. Sen, J. M. Seminario and P. Politzer, J. Chem. Phys., 90, 4373 (1989).

3.  Relative Bond Strengths in Tetrahedrane, Prismane and Some of their Aza-analogs, P. Politzer and J. M. Seminario, Struct. Chem., 1, 29 (1989).

2.  A Computational Study of the structures and Electrostatic Potentials of Some Azines and Nitroazines, J. S. Murray, J. M. Seminario and P. Politzer, J. Mol. Struct. ( Theochem), 187, 95 (1989).

1.  Computational Determination of the Structures and Some Properties of Tetrahedrane, Prismane and Some of their Aza-Analogs, P. Politzer and J. M. Seminario, J. Phys. Chem., 93, 588 (1989).

 

Book Reviews

1. Review of Computational Methods in Surface and Colloid Science. Vol. 89. Surfactant Science Series. Edited by M. Borówko (New York, 2000). J. M. Seminario, J. Am. Chem. Soc. 122 11569-11570 (2000). 

 

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