HR job title
- Professor
- Contact Info
- 1 979 845 3301
- Websites
Seminario, Jorge Professor
Positions
- Professor, Chemical Engineering, College of Engineering
- Faculty Affiliate, Energy Institute, Texas A&M Engineering Experiment Station (TEES)
Dr. Seminario's research covers several aspects of nanotechnology such as the analysis, design, and simulation of systems and materials of nanometer dimensions--especially those needed for development and systems for energy, nanosensors and nanoelectronics. Among his recent goals is the design of smaller, cleaner, more efficient and faster devices for energy production and storage as well as for detection of chemical, biological and nuclear agents. He has developed new scenarios for nanodevice architectures using a multiscale and multidisciplinary approach that progresses from the atomistic level to the final product, guided by first principles calculations.
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Overview
Publications
selected publications
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academic article
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Galvez-Aranda, D. E., & Seminario, J. M.
(2024).
Solid Electrolyte Interphase Formation at the Ionic Liquid ElectrolyteLithium-Metal Interface Using an Ab Initio Molecular Dynamics Approach. Journal of the Electrochemical Society.
171(3), 030521-030521.
-
Ayala-Orozco, C., Galvez-Aranda, D., Corona, A., Seminario, J. M., Rangel, R., Myers, J. N., & Tour, J. M.
(2023).
Molecular jackhammers eradicate cancer cells by vibronic-driven action. Nature Chemistry.
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Xu, Y., Jia, H., Gao, P., Galvez-Aranda, D. E., Beltran, S. P., Cao, X., ... Wang, C.
(2023).
Direct in situ measurements of electrical properties of solid-electrolyte interphase on lithium metal anodes. Nature Energy.
8(12), 1345-1354.
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Nawarathne, C. P., Aranda, D. G., Hoque, A., Dangel, G. R., Seminario, J. M., & Alvarez, N. T.
(2023).
Creating covalent bonds between Cu and C at the interface of metal/open-ended carbon nanotubes. NANOSCALE ADVANCES.
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Borges-Martnez, M., Montenegro-Pohlhammer, N., Zhang, X., Galvez-Aranda, D. E., Ponce, V., Seminario, J. M., & Crdenas-Jirn, G.
(2022).
Fullerene binding effects in Al(III)/Zn(II) Porphyrin/Phthalocyanine photophysical properties and charge transport. 269, 120740-120740.
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Galvez-Aranda, D. E., & Seminario, J. M.
(2022).
Li-Metal Anode in a Conventional Li-Ion Battery Electrolyte: Solid Electrolyte Interphase Formation using Ab Initio Molecular Dynamics. Journal of the Electrochemical Society.
169(3), 030502-030502.
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He, X., Bresser, D., Passerini, S., Baakes, F., Krewer, U., Lopez, J., ... Kostecki, R.
(2021).
The passivity of lithium electrodes in liquid electrolytes for secondary batteries. Nature Reviews Materials.
6(11), 1036-1052.
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Horstmann, B., Shi, J., Amine, R., Werres, M., He, X., Jia, H., ... Latz, A.
(2021).
Strategies towards enabling lithium metal in batteries: interphases and electrodes. Energy and Environmental Science.
14(10), 5289-5314.
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Galvez-Aranda, D. E., & Seminario, J. M.
(2021).
Ab Initio Molecular Dynamics of Li-Metal Anode in a Phosphate-Based Electrolyte: Solid Electrolyte Interphase Evolution. Journal of the Electrochemical Society.
168(9), 090528-090528.
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Cao, L., Li, D., Soto, F. A., Ponce, V., Zhang, B., Ma, L. u., ... Wang, C.
(2021).
Highly Reversible Aqueous Zinc Batteries enabled by Zincophilic-Zincophobic Interfacial Layers and Interrupted Hydrogen-Bond Electrolytes. Angewandte Chemie International Edition.
60(34), 18845-18851.
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Cao, L., Li, D., Soto, F. A., Ponce, V., Zhang, B., Ma, L. u., ... Wang, C.
(2021).
Highly Reversible Aqueous Zinc Batteries enabled by ZincophilicZincophobic Interfacial Layers and Interrupted HydrogenBond Electrolytes. Angewandte Chemie.
133(34), 18993-18999.
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Seminario, J. M., Galvez, D., & Ponce, V.
(2021).
Electrolyte Composition Effects on the Formation of the Solid Electrolyte Interphases of Li-Metal Batteries: A Molecular Dynamics Study. ECS Meeting Abstracts.
MA2021-01(6), 376-376.
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Zhang, X., Ponce, V., Galvez-Aranda, D. E., Zhou, G., Zhou, H., & Seminario, J. M.
(2021).
CS2 Removal from C-5 Distillates by Reactive Molecular Dynamics Simulations. Industrial and Engineering Chemistry Research.
60(16), 5816-5825.
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Galvez-Aranda, D. E., & Seminario, J. M.
(2021).
Ion Pairing, Clustering and Transport in a LiFSI-TMP Electrolyte as Functions of Salt Concentration using Molecular Dynamics Simulations. Journal of the Electrochemical Society.
168(4), 040511-040511.
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Ponce, V., Galvez-Aranda, D. E., & Seminario, J. M.
(2021).
Analysis of an all-solid state nanobattery using molecular dynamics simulations under an external electric field. Physical Chemistry Chemical Physics.
23(1), 597-606.
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Galvez-Aranda, D. E., & Seminario, J. M.
(2020).
Li-Metal Anode in Dilute Electrolyte Lifsi/TMP: Electrochemical Stability Using Ab-Initio and Classical MD Simulations. ECS Meeting Abstracts.
MA2020-02(68), 3510-3510.
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Seminario, J. M.
(2020).
Creation, Evolution, and Characterization of SEI in Li-Metal Batteries Using Ab Initio Techniques. ECS Meeting Abstracts.
MA2020-01(2), 280-280.
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Galvez-Aranda, D. E., & Seminario, J. M.
(2020).
Solid electrolyte interphase formation between the Li0.29La0.57TiO3 solid-state electrolyte and a Li-metal anode: an ab initio molecular dynamics study. RSC Advances.
10(15), 9000-9015.
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Ponce, V., & Seminario, J. M.
(2020).
Lithiation of Sulfur-Graphene Compounds Using Reactive Force-Field Molecular Dynamics Simulations. Journal of the Electrochemical Society.
167(10), 100555-100555.
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Zheng, Y. u., Soto, F. A., Ponce, V., Seminario, J. M., Cao, X., Zhang, J., & Balbuena, P. B.
(2019).
Localized high concentration electrolyte behavior near a lithium-metal anode surface. Journal of Materials Chemistry A.
7(43), 25047-25055.
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Seminario, J. M., Galvez-Aranda, D. E., T, M. G., Selis, L., Ponce, V. H., & Franco-Gallo, F.
(2019).
Analysis of the Formation, Evolution, and Alternatives of the Solid-Electrolyte Interface in Li-Metal Batteries. ECS Meeting Abstracts.
MA2019-02(4), 198-198.
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Selis, L. A., & Seminario, J. M.
(2019).
Dendrite formation in Li-metal anodes: an atomistic molecular dynamics study. RSC Advances.
9(48), 27835-27848.
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Galvez-Aranda, D. E., & Seminario, J. M.
(2019).
Ab Initio Study of the Interface of the Solid-State Electrolyte Li9N2Cl3 with a Li-Metal Electrode. Journal of the Electrochemical Society.
166(10), A2048-A2057.
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Seminario, J. M., Galvez-Aranda, D. E., Ponce, V. H., & Selis, L.
(2019).
Classical and Quantum Analysis of Lithium Anodes in Nanobattery Models. ECS Meeting Abstracts.
MA2019-04(4), 201-201.
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Seminario, J. M., Galvez-Aranda, D. E., Ponce, V., Selis, L., Vicharra, C., Franco-Gallo, F., & T, M. G.
(2019).
Analysis of Solid-State Electrolytes for Li-Ion Batteries Using a Multiscale Molecular Dynamics Approach. ECS Meeting Abstracts.
MA2019-01(2), 156-156.
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Alaminsky, R. J., & Seminario, J. M.
(2019).
Sigma-holes from iso-molecular electrostatic potential surfaces. Journal of Molecular Modeling.
25(6), 160.
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Galvez-Aranda, D. E., Verma, A., Hankins, K., Seminario, J. M., Mukherjee, P. P., & Balbuena, P. B.
(2019).
Chemical and mechanical degradation and mitigation strategies for Si anodes. Journal of Power Sources.
419, 208-218.
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Marzouk, A., Ponce, V., Benitez, L., Soto, F. A., Hankins, K., Seminario, J. M., Balbuena, P. B., & El-Mellouhi, F.
(2018).
Unveiling the First Nucleation and Growth Steps of Inorganic Solid Electrolyte Interphase Components. Journal of Physical Chemistry C.
122(45), 25858-25868.
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Jha, S., Ponce, V., & Seminario, J. M.
(2018).
Investigating the effects of vacancies on self-diffusion in silicon clusters using classical molecular dynamics. Journal of Molecular Modeling.
24(10), 290.
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Bobadilla, A. D., Ocola, L. E., Sumant, A. V., Kaminski, M., & Seminario, J. M.
(2018).
PMMA-Assisted Plasma Patterning of Graphene. Journal of Nanotechnology.
2018, 1-8.
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Seminario, J. M., Ponce, V. H., Galvez-Aranda, D. E., Vicharra, C., Selis, L., Franco-Gallo, F., & T, M. G.
(2018).
(Invited) Molecular Dynamics Simulations of Solid Electrolytes for Li-Ion Nanobatteries. ECS Meeting Abstracts.
MA2018-02(8), 504-504.
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Galvez-Aranda, D. E., Vicharra, C., Selis, L., Franco-Gallo, F., T, M. G., & Seminario, J. M.
(2018).
Molecular Dynamics Study of Interphase Solid Electrolyte/ Electrode in Li-Ion Batteries. ECS Meeting Abstracts.
MA2018-02(6), 450-450.
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Kumar, N., & Seminario, J. M.
(2018).
Molecular dynamics study of thrombin capture by aptamers TBA26 and TBA29 coupled to a DNA origami. 44(9), 749-756.
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Seminario, J. M., Galvez-Aranda, D. E., & Selis, L.
(2018).
Cracks and Dendrites in Solid Electrolyte Interphases in Lithium-Ion Nanobatteries: Molecular Dynamics Simulations. ECS Meeting Abstracts.
MA2018-01(3), 432-432.
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Tillman Austin, J., & Seminario, J. M.
(2018).
DFT study of nano zinc/copper voltaic cells. Journal of Molecular Modeling.
24(4), 103.
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Velasquez, C., Torres, A. E., Seminario, J. M., & Colmenares, F.
(2018).
Applying a Nonspin-Flip Reaction Scheme to Explain for the Doublet Sulfide Oxides SMO2 Observed for the Reactions of SO2 with V(F-4), Nb(D-6), and Ta(F-4). Journal of Nanotechnology.
2018, 1-8.
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Selis, L. A., & Seminario, J. M.
(2018).
Dendrite formation in silicon anodes of lithium-ion batteries. RSC Advances.
8(10), 5255-5267.
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Roman-Vicharra, C., Franco-Gallo, F., Alaminsky, R. J., Galvez-Aranda, D. E., Balbuena, P. B., & Seminario, J. M.
(2018).
Sigma-Holes in Battery Materials Using Iso-Electrostatic Potential Surfaces. Crystals.
8(1), 33-33.
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Galvez-Aranda, D. E., & Seminario, J. M.
(2018).
Simulations of a LiF Solid Electrolyte Interphase Cracking on Silicon Anodes Using Molecular Dynamics. Journal of the Electrochemical Society.
165(3), A717-A730.
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Yu, J., Xie, L., Li, J., Ma, Y., Seminario, J. M., & Balbuena, P. B.
(2017).
CO2 Capture and Separations Using MOFs: Computational and Experimental Studies. CHEMICAL REVIEWS.
117(14), 9674-9754.
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Ponce, V., Galvez-Aranda, D. E., & Seminario, J. M.
(2017).
Analysis of a Li-Ion Nanobattery with Graphite Anode Using Molecular Dynamics Simulations. Journal of Physical Chemistry C.
121(23), 12959-12971.
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Galvez-Aranda, D. E., Ponce, V., & Seminario, J. M.
(2017).
Molecular dynamics simulations of the first charge of a Li-ion-Si-anode nanobattery. Journal of Molecular Modeling.
23(4), 120.
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Seminario, J. M., Galvez-Aranda, D. E., & Ponce, V.
(2017).
Nanobatteries for the Development of New Materials for Anodes. ECS Meeting Abstracts.
MA2017-01(5), 382-382.
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Benitez, L., & Seminario, J. M.
(2017).
Ion Diffusivity through the Solid Electrolyte Interphase in Lithium-Ion Batteries. Journal of the Electrochemical Society.
164(11), E3159-E3170.
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Kumar, N., & Seminario, J. M.
(2016).
Lithium-Ion Model Behavior in an Ethylene Carbonate Electrolyte Using Molecular Dynamics. Journal of Physical Chemistry C.
120(30), 16322-16332.
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Ramos-Sanchez, G., Soto, F. A., de la Hoz, J., Liu, Z., Mukherjee, P. P., El-Mellouhi, F., Seminario, J. M., & Balbuena, P. B.
(2016).
Computational Studies of Interfacial Reactions at Anode Materials: Initial Stages of the Solid-Electrolyte-Interphase Layer Formation. Journal of Electrochemical Energy Conversion and Storage.
13(3), 031002.
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Benitez, L., & Seminario, J. M.
(2016).
Electron Transport and Electrolyte Reduction in the Solid-Electrolyte Interphase of Rechargeable Lithium Ion Batteries with Silicon Anodes. Journal of Physical Chemistry C.
120(32), 17978-17988.
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Soto, F. A., de la Hoz, J., Seminario, J. M., & Balbuena, P. B.
(2016).
Modeling solid-electrolyte interfacial phenomena in silicon anodes. Current Opinion in Chemical Engineering.
13, 179-185.
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Cardenas-Jiron, G., Figueroa, Y., Kumar, N., & Seminario, J. M.
(2016).
Doping Effects in the Charge Transport of Graphene-Porphyrins. Journal of Physical Chemistry C.
120(4), 2013-2026.
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Soto, F. A., Ma, Y., de la Hoz, J., Seminario, J. M., & Balbuena, P. B.
(2015).
Formation and Growth Mechanisms of Solid-Electrolyte lnterphase Layers in Rechargeable Batteries. CHEMISTRY OF MATERIALS.
27(23), 7990-8000.
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Kumar, N., & Seminario, J. M.
(2015).
Computational Chemistry Analysis of Hydrodesulfurization Reactions Catalyzed by Molybdenum Disulfide Nanoparticles. Journal of Physical Chemistry C.
119(52), 29157-29170.
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Bobadilla, A. D., Ocola, L. E., Sumant, A. V., Kaminski, M., Kumar, N., & Seminario, J. M.
(2015).
Europium Effect on the Electron Transport in Graphene Ribbons. Journal of Physical Chemistry C.
119(39), 22486-22495.
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Ma, Y., Martinez de la Hoz, J. M., Angarita, I., Berrio-Sanchez, J. M., Benitez, L., Seminario, J. M., ... Balbuena, P. B.
(2015).
Structure and Reactivity of Alucone-Coated Films on Si and Li(x)Si(y) Surfaces. ACS Applied Materials & Interfaces.
7(22), 11948-11955.
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Kumar, N., Sandi, G., Kaminski, M., Bobadilla, A., Mertz, C., & Seminario, J. M.
(2015).
Electron Transport in Graphene-Based Nanosensors for Eu(III) Detection. Journal of Physical Chemistry C.
119(21), 12037-12046.
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Kumar, N., & Seminario, J. M.
(2015).
Solvation of actinide salts in water using a polarizable continuum model. The Journal of Physical Chemistry A: Isolated Molecules, Clusters, Radicals, and Ions; Environmental Chemistry, Geochemistry, and Astrochemistry; Theory.
119(4), 689-703.
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Bobadilla, A. D., & Seminario, J. M.
(2014).
Argon-Beam-Induced Defects in a Silica-Supported Single-Walled Carbon Nanotube. Journal of Physical Chemistry C.
118(48), 28299-28307.
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Benitez, L., Cristancho, D., Seminario, J. M., de la Hoz, J., & Balbuena, P. B.
(2014).
Electron transfer through solid-electrolyte-interphase layers formed on Si anodes of Li-ion batteries. Electrochimica Acta.
140, 250-257.
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Salazar-Salinas, K., Baldera-Aguayo, P. A., Encomendero-Risco, J. J., Orihuela, M., Sheen, P., Seminario, J. M., & Zimic, M.
(2014).
Metal-ion effects on the polarization of metal-bound water and infrared vibrational modes of the coordinated metal center of Mycobacterium tuberculosis pyrazinamidase via quantum mechanical calculations. The Journal of Physical Chemistry B: Biophysical Chemistry, Biomaterials, Liquids, and Soft Matter.
118(34), 10065-10075.
-
Rodrguez-Jeangros, N., & Seminario, J. M.
(2014).
Density functional theory and molecular dynamics study of the uranyl ion (UO). Journal of Molecular Modeling.
20(3), 2150.
-
Aguilera-Segura, S. M., & Seminario, J. M.
(2014).
Ab Initio Analysis of Silicon Nano-Clusters. Journal of Physical Chemistry C.
118(2), 1397-1406.
-
Bobadilla, A. D., & Seminario, J. M.
(2013).
Assembly of a Noncovalent DNA Junction on Graphene Sheets and Electron Transport Characteristics. Journal of Physical Chemistry C.
117(50), 26441-26453.
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Cristancho, D., Benitez, L., & Seminario, J. M.
(2013).
Coupling of mechanical and electronic properties of carbon nanotubes. Journal of Molecular Modeling.
19(12), 5237-5244.
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Gimenez, A. J., Yanez-Limon, J. M., & Seminario, J. M.
(2013).
Paper-based photoelectrical devices. Journal of Intelligent Material Systems and Structures.
24(18), 2255-2261.
-
Kumar, N., & Seminario, J. M.
(2013).
Design of Nanosensors for Fissile Materials in Nuclear Waste Water. Journal of Physical Chemistry C.
117(45), 24033-24041.
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Cardenas-Jiron, G. I., Leon-Plata, P., Cortes-Arriagada, D., & Seminario, J. M.
(2013).
Electron Transport Properties through Graphene Oxide-Cobalt Phthalocyanine Complexes. Journal of Physical Chemistry C.
117(45), 23664-23675.
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Len-Plata, P. A., Coan, M. R., & Seminario, J. M.
(2013).
Effects of trimethylaluminium and tetrakis(ethylmethylamino) hafnium in the early stages of the atomic-layer-deposition of aluminum oxide and hafnium oxide on hydroxylated GaN nanoclusters. Journal of Molecular Modeling.
19(10), 4419-4432.
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Balbuena, P. B., de la Hoz, J., Ma, Y., Espinoza, L., & Seminario, J. M.
(2013).
SEI Layer Formation On Si Anodes. ECS Meeting Abstracts.
MA2013-02(13), 901-901.
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Cristancho, D., Zhou, Y., Cooper, R., Huitink, D., Aksoy, F., Liu, Z., Liang, H., & Seminario, J. M.
(2013).
Degradation of polyvinyl alcohol under mechanothermal stretching. Journal of Molecular Modeling.
19(8), 3245-3253.
-
Salazar-Salinas, K., Kubli-Garfias, C., & Seminario, J. M.
(2013).
Computational design of a CNT carrier for a high affinity bispecific anti-HER2 antibody based on trastuzumab and pertuzumab Fabs. Journal of Molecular Modeling.
19(7), 2797-2810.
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Gimenez, A. J., Martin Yanez-Limon, J., & Seminario, J. M.
(2013).
ZnO-Cellulose Composite for UV Sensing. IEEE Sensors Journal.
13(4), 1301-1306.
-
Bobadilla, A. D., Samuel, E., Tour, J. M., & Seminario, J. M.
(2013).
Calculating the hydrodynamic volume of poly(ethylene oxylated) single-walled carbon nanotubes and hydrophilic carbon clusters. The Journal of Physical Chemistry B: Biophysical Chemistry, Biomaterials, Liquids, and Soft Matter.
117(1), 343-354.
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Cervantes-Salguero, K., & Seminario, J. M.
(2012).
Structure and energetics of small iron clusters. Journal of Molecular Modeling.
18(9), 4043-4052.
-
Bobadilla, A. D., & Seminario, J. M.
(2012).
Self-assembly of DNA on a gapped carbon nanotube. Journal of Molecular Modeling.
18(7), 3291-3300.
-
Coan, M. R., Leon-Plata, P., & Seminario, J. M.
(2012).
Ab Initio Analysis of the Interactions of GaN Clusters with Oxygen and Water. Journal of Physical Chemistry C.
116(22), 12079-12092.
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Bellido, E. P., & Seminario, J. M.
(2012).
Harmonic force field for nitro compounds. Journal of Molecular Modeling.
18(6), 2805-2811.
-
Bellido, E. P., & Seminario, J. M.
(2012).
Graphene-Based Vibronic Devices. Journal of Physical Chemistry C.
116(15), 8409-8416.
-
Bellido, E. P., & Seminario, J. M.
(2012).
Molecular Dynamics Simulations of Ion-Bombarded Graphene. Journal of Physical Chemistry C.
116(6), 4044-4049.
-
Otero-Navas, I., & Seminario, J. M.
(2012).
Molecular electrostatic potentials of DNA base-base pairing and mispairing. Journal of Molecular Modeling.
18(1), 91-101.
-
Kubli-Garfias, C., Salazar-Salinas, K., Perez-Angel, E. C., & Seminario, J. M.
(2011).
Light activation of the isomerization and deprotonation of the protonated Schiff base retinal. Journal of Molecular Modeling.
17(10), 2539-2547.
-
Gimenez, A. J., Yanez-Limon, J. M., & Seminario, J. M.
(2011).
Paper-Based Photoconductive Infrared Sensor. Journal of Physical Chemistry C.
115(38), 18829-18834.
-
Cardenas-Jiron, G. I., Leon-Plata, P., Cortes-Arriagada, D., & Seminario, J. M.
(2011).
Electrical Characteristics of Cobalt Phthalocyanine Complexes Adsorbed on Graphene. Journal of Physical Chemistry C.
115(32), 16052-16062.
-
Rangel, N. L., Gimenez, A., Sinitskii, A., & Seminario, J. M.
(2011).
Graphene Signal Mixer for Sensing Applications. Journal of Physical Chemistry C.
115(24), 12128-12134.
-
Perez-Angel, E. C., & Seminario, J. M.
(2011).
Ab Initio Analysis and Harmonic Force Fields of Gallium Nitride Nanoclusters. Journal of Physical Chemistry C.
115(14), 6467-6477.
-
Bobadilla, A. D., & Seminario, J. M.
(2011).
DNA-CNT Interactions and Gating Mechanism Using MD and DFT. Journal of Physical Chemistry C.
115(8), 3466-3474.
-
Fu, M., Adams, R. D., Cristancho, D., Leon-Plata, P., & Seminario, J. M.
(2011).
Spectroscopic and Photophysical Studies of Charge-Transfer in a Cd-8 Thiolate Cluster Complex Containing a Coordinated N-Methyl-4,4 '-bipyridinium Ligand. European Journal of Inorganic Chemistry.
2011(5), 660-665.
-
Gimenez, A. J., Yanez-Limon, J. M., & Seminario, J. M.
(2011).
ZnO-Paper Based Photoconductive UV Sensor. Journal of Physical Chemistry C.
115(1), 282-287.
-
Bellido, E. P., & Seminario, J. M.
(2010).
Molecular Dynamics Simulations of Folding of Supported Graphene. Journal of Physical Chemistry C.
114(51), 22472-22477.
-
Fu, M., Rangel, N. L., Adams, R. D., & Seminario, J. M.
(2010).
Synthesis, Crystal Structure, Photophysical Properties, and DFT Calculations of a Bis(tetrathia-calix[4]arene) Tetracadmium Complex. Journal of Cluster Science: including nanoclusters and nanoparticles.
21(4), 867-878.
-
MURRAY, J. S., CONCHA, M., SEMINARIO, J. M., & POLITZER, P.
(2010).
ChemInform Abstract: Computational Study of Relative Bond Strengths and Stabilities of a Series of Amine and Nitro Derivatives of Triprismane and Some Azatriprismanes. ChemInform.
22(21), no-no.
-
HABIBOLLAHZADEH, D., GRODZICKI, M., SEMINARIO, J. M., & POLITZER, P.
(2010).
ChemInform Abstract: Computational Study of the Concerted GasPhase Triple Dissociations of 1,3,5Triazacyclohexane and Its 1,3,5Trinitro Derivative (RDX). ChemInform.
23(3), no-no.
-
POLITZER, P., SEMINARIO, J. M., & GRICE, M. E.
(2010).
ChemInform Abstract: Density Functional Studies of Decomposition Processes of Energetic Molecules. ChemInform.
26(50), no-no.
-
MURRAY, J. S., SEMINARIO, J. M., & POLITZER, P.
(2010).
ChemInform Abstract: Effect of the Amine Group on Relative Bond Strengths in Cubane and Azacubanes. ChemInform.
23(4), no-no.
-
MURRAY, J. S., SEMINARIO, J. M., & POLITZER, P.
(2010).
ChemInform Abstract: Effects of the Simultaneous Presence of Nitro and Amine Substituents in Cubane and Some Azacubanes. ChemInform.
22(26), no-no.
-
Rangel, N. L., & Seminario, J. M.
(2010).
Single molecule detection using graphene electrodes. Journal of Physics B: Atomic, Molecular and Optical Physics.
43(11), 115101-115101.
-
Zacarias, A. G., Castro, M., Tour, J. M., & Seminario, J. M.
(2010).
ChemInform Abstract: Lowest Energy States of Small Pd Clusters Using Density Functional Theory and Standard ab initio Methods. A Route to Understanding Metallic Nanoprobes. ChemInform.
30(49), no-no.
-
CHOI, D., HUANG, S., HUANG, M., BARNARD, T. S., ADAMS, R. D., SEMINARIO, J. M., & TOUR, J. M.
(2010).
ChemInform Abstract: Revised Structures of NSubstituted Dibrominated Pyrrole Derivatives and Their Polymeric Products. Termaleimide Models with Low Optical Band Gaps. ChemInform.
29(33), no-no.
-
Rangel, N. L., & Seminario, J. M.
(2010).
Vibronics and plasmonics based graphene sensors. Journal of Chemical Physics.
132(12), 125102-125102.
-
Cristancho, D., & Seminario, J. M.
(2010).
Polypeptides in alpha-helix conformation perform as diodes. Journal of Chemical Physics.
132(6), 065102-065102.
-
Gimenez, A. J., Luna-Barcenas, G., & Seminario, J. M.
(2009).
Emulation of Molecular Programmability Using Microelectronics Programmable Devices. Journal of Physical Chemistry C.
113(36), 16254-16258.
-
Gimenez, A. J., Luna-Barcenas, G., & Seminario, J. M.
(2009).
Analysis of Nano and Molecular Arrays of Negative Differential Resistance Devices for Sensing and Electronics. IEEE Sensors Journal.
9(9), 1136-1141.
-
Wang, K. e., Rangel, N. L., Kundu, S., Sotelo, J. C., Tovar, R. M., Seminario, J. M., & Liang, H.
(2009).
Switchable molecular conductivity. Journal of the American Chemical Society.
131(30), 10447-10451.
-
Seminario, J. M., Kubli-Garfias, C., Salazar-Salinas, K., & Salazar, P.
(2009).
A Theoretical-Experimental Approach for the Design of Biomimetic Materials for Electrochemical Sensing. ECS Meeting Abstracts.
MA2009-02(14), 1633-1633.
-
Rangel, N., Sotelo-Campos, J., & Seminario, J. M.
(2009).
Graphene Ribbon Devices from Unzipped Carbon Nanotubes. ECS Meeting Abstracts.
MA2009-02(37), 2791-2791.
-
Rangel, N. L., Sotelo, J. C., & Seminario, J. M.
(2009).
Mechanism of carbon nanotubes unzipping into graphene ribbons. Journal of Chemical Physics.
131(3), 031105-031105.
-
Sotelo, J. C., & Seminario, J. M.
(2009).
Protonation of O2 adsorbed on a Pt3 island supported on transition metal surfaces. Journal of Chemical Physics.
131(4), 044709-044709.
-
Rangel, N. L., Williams, K. S., & Seminario, J. M.
(2009).
Light-activated molecular conductivity in the photoreactions of vitamin D3. The Journal of Physical Chemistry A: Isolated Molecules, Clusters, Radicals, and Ions; Environmental Chemistry, Geochemistry, and Astrochemistry; Theory.
113(24), 6740-6744.
-
Bobadilla, A. D., Bellido, E. P., Rangel, N. L., Zhong, H., Norton, M. L., Sinitskii, A., & Seminario, J. M.
(2009).
DNA origami impedance measurement at room temperature. Journal of Chemical Physics.
130(17), 171101-171101.
-
Jauregui, L. A., Salazar-Salinas, K., & Seminario, J. M.
(2009).
Transverse electronic transport in double-stranded DNA nucleotides. The Journal of Physical Chemistry B: Biophysical Chemistry, Biomaterials, Liquids, and Soft Matter.
113(18), 6230-6239.
-
Bellido, E. P., Bobadilla, A. D., Rangel, N. L., Zhong, H., Norton, M. L., Sinitskii, A., & Seminario, J. M.
(2009).
Current-voltage-temperature characteristics of DNA origami. Nanotechnology.
20(17), 175102-175102.
-
Salazar-Salinas, K., Jauregui, L. A., Kubli-Garfias, C., & Seminario, J. M.
(2009).
Molecular biosensor based on a coordinated iron complex. Journal of Chemical Physics.
130(10), 105101-105101.
-
Balbuena, P. B., Wang, Y., Lamas, E. J., Calvo, S. R., Agapito, L. A., & Seminario, J. M.
(2009).
Reactivity of Bimetallic Nanoclusters Toward the Oxygen Reduction in Acid Medium. Topics in Applied Physics.
113, 509-532.
-
Rangel, N. L., & Seminario, J. M.
(2008).
Graphene terahertz generators for molecular circuits and sensors. The Journal of Physical Chemistry A: Isolated Molecules, Clusters, Radicals, and Ions; Environmental Chemistry, Geochemistry, and Astrochemistry; Theory.
112(51), 13699-13705.
-
Tovar, R. M., Johnson, K. P., Ashline, K., & Seminario, J. M.
(2008).
Effects of substituents on molecular devices. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY.
108(9), 1546-1554.
-
Jauregui, L. A., & Seminario, J. M.
(2008).
DNA sensor for sequencing and mismatches based on electron transport through Watson-Crick and non-Watson-Crick base pairs. IEEE Sensors Journal.
8(5-6), 803-814.
-
Vas, J., Ortega, C., Olmo, V., Perez-Fernandez, F., Hernandez, L., Medina, I., ... Aguilar, I.
(2008).
Single-point acupuncture and physiotherapy for the treatment of painful shoulder: a multicentre randomized controlled trial. Rheumatology.
47(6), 887-893.
-
Hong, S., Jauregui, L. A., Rangel, N. L., Cao, H., Day, B. S., Norton, M. L., Sinitskii, A. S., & Seminario, J. M.
(2008).
Impedance measurements on a DNA junction. Journal of Chemical Physics.
128(20), 201103-201103.
-
Sotelo, J. C., & Seminario, J. M.
(2008).
Local reactivity of O2 with Pt3 on Co3Pt and related backgrounds. Journal of Chemical Physics.
128(20), 204701-204701.
-
Rangel, N. L., & Seminario, J. M.
(2008).
Nanomicrointerface to read molecular potentials into current-voltage based electronics. Journal of Chemical Physics.
128(11), 114711-114711.
-
Bautista, E. J., & Seminario, J. M.
(2008).
Harmonic force field for glycine oligopeptides. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY.
108(1), 180-188.
-
Salazar, P. F., & Seminario, J. M.
(2008).
Identifying receptor-ligand interactions through an ab initio approach. The Journal of Physical Chemistry B: Biophysical Chemistry, Biomaterials, Liquids, and Soft Matter.
112(4), 1290-1292.
-
Yan, L., Bautista, E. J., & Seminario, J. M.
(2007).
Ab initio analysis of electron currents through benzene, naphthalene, and anthracene nanojunctions. Nanotechnology.
18(48), 485701-485701.
-
Sotelo, J. C., & Seminario, J. M.
(2007).
Biatomic substrates for bulk-molecule interfaces: the PtCo-oxygen interface. Journal of Chemical Physics.
127(24), 244706-244706.
-
Ma, Y., & Seminario, J. M.
(2007).
Chapter 4 Analysis of programmable molecular electronic systems. Theoretical and Computational Chemistry.
17, 96-140.
-
Salazar, P. F., & Seminario, J. M.
(2007).
Simple energy corrections for precise atomization energies of CHON molecules. The Journal of Physical Chemistry A: Isolated Molecules, Clusters, Radicals, and Ions; Environmental Chemistry, Geochemistry, and Astrochemistry; Theory.
111(43), 11160-11165.
-
Bautista, E. J., Yan, L., & Seminario, J. M.
(2007).
Ab initio analysis of electron transport in oligoglycines. Journal of Physical Chemistry C.
111(39), 14552-14559.
-
Miao, L., & Seminario, J. M.
(2007).
Molecular dynamics simulations of signal transmission through a glycine peptide chain. Journal of Chemical Physics.
127(13), 134708-134708.
-
Agapito, L. A., Bautista, E. J., & Seminario, J. M.
(2007).
Conductance model of gold-molecule-silicon and carbon nanotube-molecule-silicon junctions. Physical Review B: Condensed Matter and Materials Physics.
76(11), 115316.
-
Seminario, J. M.
(2007).
Quantum current-voltage relation for a single electron. Journal of Physics B: Atomic, Molecular and Optical Physics.
40(17), F275-F276.
-
Reyes, L. H., & Seminario, J. M.
(2007).
Determination of precise harmonic force constants for alanine polypeptides. 818(1-3), 125-129.
-
Ortiz, D. O., & Seminario, J. M.
(2007).
Direct approach for the electron transport through molecules. Journal of Chemical Physics.
127(11), 111106-111106.
-
Miao, L., & Seminario, J. M.
(2007).
Molecular dynamics simulations of the vibrational signature transfer from a glycine peptide chain to nanosized gold clusters. Journal of Physical Chemistry C.
111(23), 8366-8371.
-
HERRERA, C., & SEMINARIO, J. M.
(2007).
STUDY OF NANO-STRUCTURED SILICON-PHENYL NANOCLUSTERS TOWARDS SINGLE MOLECULE SENSING. International Journal of High Speed Electronics and Systems.
17(02), 327-338.
-
Seminario, J. M., & Herrera, C.
(2007).
Transfer of signatures from the vibrational spectrum of benzene to a silicon complex. Physical Review A: Atomic, Molecular and Optical Physics.
75(6), 063202.
-
Miao, L., & Seminario, J. M.
(2007).
Electronic and structural properties of oligophenylene ethynylenes on Au(111) surfaces. Journal of Chemical Physics.
126(18), 184706-184706.
-
Seminario, J. M., & Yan, L.
(2007).
Cascade configuration of logical gates processing information encoded in molecular potentials. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY.
107(3), 754-761.
-
Sotelo, J. C., Yan, L., Wang, M., & Seminario, J. M.
(2007).
Field-induced conformational changes in bimetallic oligoaniline junctions. Physical Review A: Atomic, Molecular and Optical Physics.
75(2), 022511.
-
Salazar, P. F., & Seminario, J. M.
(2007).
Simple energy corrections for precise atomization energies of CHON molecules. The Journal of Physical Chemistry A: Isolated Molecules, Clusters, Radicals, and Ions; Environmental Chemistry, Geochemistry, and Astrochemistry; Theory.
111(43), 11160-11165.
-
Balbuena, P. B., Saenz, L. R., Herrera, C., & Seminario, J. M.
(2007).
Chapter 1 Electrical characteristics of bulk-molecule interfaces. Theoretical and Computational Chemistry.
18, 1-33.
-
Seminario, J. M., Ma, Y., & Tarigopula, V.
(2006).
The nanocell: A chemically assembled molecular electronic circuit. IEEE Sensors Journal.
6(6), 1614-1626.
-
Seminario, J. M., & Saenz, L. R.
(2006).
Intensity enhancement of the vibrational spectrum of oxygen when attached to a platinum nanocluster. Journal of Chemical Physics.
125(17), 174302-174302.
-
Rangel, N. L., & Seminario, J. M.
(2006).
Molecular electrostatic potential devices on graphite and silicon surfaces. The Journal of Physical Chemistry A: Isolated Molecules, Clusters, Radicals, and Ions; Environmental Chemistry, Geochemistry, and Astrochemistry; Theory.
110(44), 12298-12302.
-
Saenz, L. R., Balbuena, P. B., & Seminario, J. M.
(2006).
Platinum testbeds: interaction with oxygen. The Journal of Physical Chemistry A: Isolated Molecules, Clusters, Radicals, and Ions; Environmental Chemistry, Geochemistry, and Astrochemistry; Theory.
110(43), 11968-11974.
-
Balbuena, P. B., Calvo, S. R., Lamas, E. J., Salazar, P. F., & Seminario, J. M.
(2006).
Adsorption and dissociation of H2O2 on Pt and Pt-alloy clusters and surfaces. The Journal of Physical Chemistry B: Biophysical Chemistry, Biomaterials, Liquids, and Soft Matter.
110(35), 17452-17459.
-
Seminario, J. A., Yan, L., & Ma, Y.
(2006).
Encoding and transport of information in molecular and biomolecular systems. IEEE Transactions On Nanotechnology.
5(5), 436-440.
-
Yan, L. M., & Seminaro, J. M.
(2006).
Moletronics modeling toward molecular potentials. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY.
106(8), 1964-1969.
-
Ma, Y., & Seminario, J. M.
(2006).
Atomistic nature of transient and steady-state responses. The Journal of Physical Chemistry B: Biophysical Chemistry, Biomaterials, Liquids, and Soft Matter.
110(19), 9708-9712.
-
Ma, Y., & Seminario, J. M.
(2006).
Atomistic nature of transient and steady-state responses. The Journal of Physical Chemistry B: Biophysical Chemistry, Biomaterials, Liquids, and Soft Matter.
110(19), 9708-9712.
-
Ma, Y., & Seminario, J. M.
(2006).
Transient behavior at the nanoscale. Journal of Chemical Physics.
124(17), 171102-171102.
-
Yan, L., Balbuena, P. B., & Seminario, J. M.
(2006).
Perfluorobutane sulfonic acid hydration and interactions with O2 adsorbed on Pt3. The Journal of Physical Chemistry A: Isolated Molecules, Clusters, Radicals, and Ions; Environmental Chemistry, Geochemistry, and Astrochemistry; Theory.
110(13), 4574-4581.
-
Yan, L., Ma, Y., & Seminario, J. M.
(2006).
Encoding information using molecular vibronics. Journal of Nanoscience and Nanotechnology.
6(3), 675-684.
-
Agapito, L. A., Maffei, M. G., Salazar, P. F., & Seminario, J. M.
(2006).
Performance of multiplicity-based energy correctors for molecules containing second-row elements. The Journal of Physical Chemistry A: Isolated Molecules, Clusters, Radicals, and Ions; Environmental Chemistry, Geochemistry, and Astrochemistry; Theory.
110(12), 4260-4265.
-
Seminario, J. M., Maffei, M. G., Agapito, L. A., & Salazar, P. F.
(2006).
Energy correctors for accurate prediction of molecular energies. The Journal of Physical Chemistry A: Isolated Molecules, Clusters, Radicals, and Ions; Environmental Chemistry, Geochemistry, and Astrochemistry; Theory.
110(3), 1060-1064.
-
Seminario, J. M., Yan, L., & Ma, Y.
(2005).
Transmission of vibronic signals in molecular circuits. The Journal of Physical Chemistry A: Isolated Molecules, Clusters, Radicals, and Ions; Environmental Chemistry, Geochemistry, and Astrochemistry; Theory.
109(43), 9712-9715.
-
Yan, L., & Seminario, J. M.
(2005).
Electronic structure and electron transport characteristics of a cobalt complex. The Journal of Physical Chemistry A: Isolated Molecules, Clusters, Radicals, and Ions; Environmental Chemistry, Geochemistry, and Astrochemistry; Theory.
109(30), 6628-6633.
-
Seminario, J. M., Agapito, L. A., Yan, L., & Balbuena, P. B.
(2005).
Density functional theory study of adsorption of OOH on Pt-based bimetallic clusters alloyed with Cr, Co, and Ni. CHEMICAL PHYSICS LETTERS.
410(4-6), 275-281.
-
Seminario, J. M., & Yan, L. M.
(2005).
Ab initio analysis of electron currents in thioalkanes. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY.
102(5), 711-723.
-
Seminario, J. M., Derosa, P. A., Bozard, B. H., & Chagarlamudi, K.
(2005).
Vibrational study of a molecular device using molecular dynamics simulations. Journal of Nanoscience and Nanotechnology.
5(3), 484-495.
-
Seminario, J. M.
(2005).
Molecular electronics: approaching reality. Nature Materials.
4(2), 111-113.
-
Seminario, J. M., De La Cruz, C., Derosa, P. A., & Yan, L. M.
(2004).
Nanometer-size conducting and insulating molecular devices. The Journal of Physical Chemistry B: Biophysical Chemistry, Biomaterials, Liquids, and Soft Matter.
108(46), 17879-17885.
-
Seminario, J. M., Ma, Y., Agapito, L. A., Yan, L., Araujo, R. A., Bingi, S., ... Tour, J. M.
(2004).
Clustering effects on discontinuous gold film NanoCells. Journal of Nanoscience and Nanotechnology.
4(7), 907-917.
-
Balbuena, P. B., Altomare, D., Vadlamani, N., Bingi, S., Agapito, L. A., & Seminario, J. M.
(2004).
Adsorption of O, OH, and H2O on Pt-based bimetallic clusters alloyed with Co, Cr, and Ni. The Journal of Physical Chemistry A: Isolated Molecules, Clusters, Radicals, and Ions; Environmental Chemistry, Geochemistry, and Astrochemistry; Theory.
108(30), 6378-6384.
-
Seminario, J. M., Araujo, R. A., & Yan, L. M.
(2004).
Negative differential resistance in metallic and semiconducting clusters. The Journal of Physical Chemistry B: Biophysical Chemistry, Biomaterials, Liquids, and Soft Matter.
108(22), 6915-6918.
-
Seminario, J. M., & Cordova, L. E.
(2004).
Theoretical interpretation of intrinsic line widths observed in inelastic electron tunneling scattering experiments. The Journal of Physical Chemistry A: Isolated Molecules, Clusters, Radicals, and Ions; Environmental Chemistry, Geochemistry, and Astrochemistry; Theory.
108(24), 5142-5144.
-
Balbuena, P. B., Altomare, D., Agapito, L., & Seminario, J. M.
(2003).
Theoretical analysis of oxygen adsorption on Pt-based clusters alloyed with Co, Ni, or Cr embedded in a Pt matrix. The Journal of Physical Chemistry B: Biophysical Chemistry, Biomaterials, Liquids, and Soft Matter.
107(49), 13671-13680.
-
Derosa, P. A., Guda, S., & Seminario, J. M.
(2003).
A programmable molecular diode driven by charge-induced conformational changes. Journal of the American Chemical Society.
125(47), 14240-14241.
-
Seminario, J. M., Derosa, P. A., & Bastos, J. L.
(2002).
Theoretical interpretation of switching in experiments with single molecules. Journal of the American Chemical Society.
124(35), 10266-10267.
-
Seminario, J. M., Zacarias, A. G., & Derosa, P. A.
(2002).
Analysis of a dinitro-based molecular device. Journal of Chemical Physics.
116(4), 1671-1683.
-
Seminario, J. M., & Derosa, P. A.
(2001).
Molecular gain in a thiotolane system. Journal of the American Chemical Society.
123(49), 12418-12419.
-
Politzer, P., Murray, J. S., Seminario, J. M., Lane, P., Grice, M. E., & Concha, M. C.
(2001).
Computational characterization of energetic materials. Computational and Theoretical Chemistry.
573(1-3), 1-10.
-
Derosa, P. A., Seminario, J. M., & Balbuena, P. B.
(2001).
Properties of small bimetallic Ni-Cu clusters. The Journal of Physical Chemistry A: Isolated Molecules, Clusters, Radicals, and Ions; Environmental Chemistry, Geochemistry, and Astrochemistry; Theory.
105(33), 7917-7925.
-
Seminario, J. M., De La Cruz, C. E., & Derosa, P. A.
(2001).
A theoretical analysis of metal-molecule contacts. Journal of the American Chemical Society.
123(23), 5616-5617.
-
Seminario, J. M., Zacarias, A. G., & Derosa, P. A.
(2001).
Theoretical analysis of complementary molecular memory devices. The Journal of Physical Chemistry A: Isolated Molecules, Clusters, Radicals, and Ions; Environmental Chemistry, Geochemistry, and Astrochemistry; Theory.
105(5), 791-795.
-
Derosa, P. A., & Seminario, J. M.
(2001).
Electron transport through single molecules: Scattering treatment using density functional and green function theories. The Journal of Physical Chemistry B: Biophysical Chemistry, Biomaterials, Liquids, and Soft Matter.
105(2), 471-481.
-
Seminario, J. M.
(2000).
Computational Methods in Surface and Colloid Science. Volume 89. Surfactant Science Series Edited by Magorzata Borwko (Maria Curie-Skodowska University). Dekker: New York. 2000. ix + 941 pp. $225.00. ISBN 0-8247-0323-5. Journal of the American Chemical Society.
122(46), 11569-11570.
-
Harrison, B. C., Seminario, J. M., Bunz, U., & Myrick, M. L.
(2000).
Lowest electronic excited states of poly (para-cyclobutadienylenecyclopentadienylcobalt)butadiynylene. The Journal of Physical Chemistry A: Isolated Molecules, Clusters, Radicals, and Ions; Environmental Chemistry, Geochemistry, and Astrochemistry; Theory.
104(25), 5937-5941.
-
Seminario, J. M., Zacarias, A. G., & Tour, J. M.
(2000).
Theoretical study of a molecular resonant tunneling diode. 122(13), 3015-3020.
-
Price, D. W., Dirk, S. M., Rawlett, A. M., Chen, J., Wang, W., Reed, M. A., ... Tour, J. M.
(2000).
Electrochemical Testing of Potential Molecular Devices. MRS Advances.
660, D741-D749.
-
Price, D. W., Dirk, S. M., Rawlett, A. M., Chen, J., Wang, W., Reed, M. A., ... Tour, J. M.
(2000).
Electrochemical Testing of Potential Molecular Devices. MRS Advances.
636, d7.4.1/jj9.4.1.
-
Zacarias, A. G., Castro, M., Tour, J. M., & Seminario, J. M.
(1999).
Lowest energy states of small Pd clusters using density functional theory and standard ab initio methods. A route to understanding metallic nanoprobes. The Journal of Physical Chemistry A: Isolated Molecules, Clusters, Radicals, and Ions; Environmental Chemistry, Geochemistry, and Astrochemistry; Theory.
103(38), 7692-7700.
-
Seminario, J. M., Zacarias, A. G., & Tour, J. M.
(1999).
Molecular current-voltage characteristics. The Journal of Physical Chemistry A: Isolated Molecules, Clusters, Radicals, and Ions; Environmental Chemistry, Geochemistry, and Astrochemistry; Theory.
103(39), 7883-7887.
-
Balbuena, P. B., Derosa, P. A., & Seminario, J. M.
(1999).
Density functional theory study of copper clusters. The Journal of Physical Chemistry B: Biophysical Chemistry, Biomaterials, Liquids, and Soft Matter.
103(15), 2830-2840.
-
Seminario, J. M.
(1999).
Chapter 6 Ab initio and DFT for the strength of classical molecular dynamics. Theoretical and Computational Chemistry.
7(C), 187-229.
-
Seminario, J. M., Zacarias, A. G., & Tour, J. M.
(1999).
Molecular alligator clips for single molecule electronics. Studies of group 16 and isonitriles interfaced with Au contacts. Journal of the American Chemical Society.
121(2), 411-416.
-
Tour, J. M., Kozaki, M., & Seminario, J. M.
(1998).
Molecular scale electronics: A synthetic/computational approach to digital computing. Journal of the American Chemical Society.
120(33), 8486-8493.
-
Choi, D., Huang, S., Huang, M., Barnard, T. S., Adams, R. D., Seminario, J. M., & Tour, J. M.
(1998).
Revised Structures of N-Substituted Dibrominated Pyrrole Derivatives and Their Polymeric Products. Termaleimide Models with Low Optical Band Gaps. Journal of Organic Chemistry.
63(8), 2646-2655.
-
Seminario, J. M., Zacarias, A. G., & Tour, J. M.
(1998).
Theoretical interpretation of conductivity measurements of a thiotolane sandwich. A molecular scale electronic controller. Journal of the American Chemical Society.
120(16), 3970-3974.
-
Politzer, P., Seminario, J. M., & Concha, M. C.
(1998).
Energetics of ammonium dinitramide decomposition steps. 427(1-3), 123-129.
-
Boudreaux, E. A., & Seminario, J. M.
(1998).
SCMEH-MO calculations on lanthanide systems V. A comparison of DFT and SCMEH-MO methods on Nd(CO)(6). 425(1-2), 25-28.
-
Seminario, J. M., & Tour, J. M.
(1997).
Systematic study of the lowest En states of Au
n (n = 1-4) using DFT. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY. 65(5), 749-758.
-
Thompson, C. A., Rice, J. K., Russell, T. P., Seminario, J. M., & Politzer, P.
(1997).
Vibrational analysis of 1,3,3-trinitroazetidine using matrix isolation infrared spectroscopy and quantum chemical calculations. The Journal of Physical Chemistry A: Isolated Molecules, Clusters, Radicals, and Ions; Environmental Chemistry, Geochemistry, and Astrochemistry; Theory.
101(42), 7742-7748.
-
Seminario, J. M., Zacarias, A. G., & Castro, M.
(1997).
Systematic study of the lowest energy states of Pd, Pd-2, and Pd-3. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY.
61(3), 515-523.
-
Politzer, P., Grice, M. E., & Seminario, J. M.
(1997).
Density functional analysis of a decomposition of 4-nitro-1,2,3-triazole through the evolution of N-2. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY.
61(3), 389-392.
-
Politzer, P., Seminario, J. M., Concha, M. C., & Zacarias, A. G.
(1997).
Density-functional investigation of some decomposition routes of methyl nitrate. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY.
64(2), 205-210.
-
Seminario, J. M., Zacaras, A. G., & Castro, M.
(1997).
Systematic study of the lowest energy states of Pd, Pd2, and Pd3. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY.
61(3), 515-523.
-
Seminario, J. M.
(1996).
Calculation of intramolecular force fields from second-derivative tensors. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY.
60(7), 1271-1277.
-
Seminario, J. M., Politzer, P., Soscun, H. J., Zacarias, A. G., & Castro, M.
(1996).
Reaction energetics of tetrahedrane and other hydrocarbons: Ab initio and density functional treatments. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY.
60(7), 1351-1360.
-
Politzer, P., Seminario, J. M., & Zacarias, A. G.
(1996).
Density functional study of amine sensitization of nitromethane. Molecular Physics: An International Journal at the Interface Between Chemistry and Physics.
89(5), 1511-1520.
-
Balbuena, P. B., & Seminario, J. M.
(1996).
DFT Study of Nickel: Towards the MD Simulation of the Nickel-Water Interface. Theoretical and Computational Chemistry.
4(C), 649-677.
-
Politzer, P., Wiener, J., & Seminario, J. M.
(1996).
Density Functional Calculations of Heats of Reaction. Theoretical and Computational Chemistry.
4(C), 811-824.
-
Meredith, J. C., Johnston, K. P., Seminario, J. M., Kazarian, S. G., & Eckert, C. A.
(1996).
Quantitative equilibrium constants between CO2 and Lewis bases from FTIR spectroscopy. The Journal of physical chemistry.
100(26), 10837-10848.
-
SEMINARIO, J. M., CONCHA, M. C., & POLITZER, P.
(1995).
A DENSITY-FUNCTIONAL MOLECULAR-DYNAMICS STUDY OF THE STRUCTURE OF LIQUID NITROMETHANE. Journal of Chemical Physics.
102(20), 8281-8282.
-
SEMINARIO, J. M., CONCHA, M. C., & POLITZER, P.
(1995).
MOLECULAR-DYNAMICS SIMULATION OF LIQUID NITROMETHANE SHOCKED TO 143 KBAR. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY.
56(S29), 621-625.
-
Seminario, J. M.
(1995).
An introduction to density functional theory in chemistry. Theoretical and Computational Chemistry.
2(C), 1-27.
-
Politzer, P., Seminario, J. M., & Grice, M. E.
(1995).
Density functional studies of decomposition processes of energetic molecules. Theoretical and Computational Chemistry.
2(C), 371-382.
-
Balbuena, P. B., & Seminario, J. M.
(1995).
Density functional theory: Further applications. Theoretical and Computational Chemistry.
2(C), 383-401.
-
SALTER, E. A., WIERZBICKI, A., SEMINARIO, J. M., HOFFMAN, N. W., EASTERLING, M. L., & MADURA, J. D.
(1994).
STRUCTURE OF TRANS-RH(PH3)(2)(CO)X (X=F, CL) USING HARTREE-FOCK MBPT(2) AND DENSITY-FUNCTIONAL THEORY. The Journal of physical chemistry.
98(49), 12945-12948.
-
POLITZER, P., MURRAY, J. S., & SEMINARIO, J. M.
(1994).
ANTIAROMATICITY IN RELATION TO 1,3,5,7-CYCLOOCTATETRAENE STRUCTURES. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY.
50(4), 273-277.
-
SEMINARIO, J. M., CONCHA, M. C., MURRAY, J. S., & POLITZER, P.
(1994).
THEORETICAL ANALYSES OF O(2)/H(2)O SYSTEMS UNDER NORMAL AND SUPERCRITICAL CONDITIONS. CHEMICAL PHYSICS LETTERS.
222(1-2), 25-32.
-
SEMINARIO, J. M.
(1994).
A STUDY OF SMALL SYSTEMS CONTAINING H-ATOMS AND O-ATOMS USING NONLOCAL FUNCTIONALS - COMPARISONS WITH AB-INITIO AND EXPERIMENT. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY.
52(S28), 655-666.
-
MURRAY, J. S., SEMINARIO, J. M., & POLITZER, P.
(1994).
DOES ANTIAROMATICITY IMPLY NET DESTABILIZATION. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY.
49(5), 575-579.
-
POLITZER, P., & SEMINARIO, J. M.
(1993).
COMPUTATIONAL STUDY OF THE STRUCTURE OF DINITRAMINIC ACID, HN(NO2)(2), AND THE ENERGETICS OF SOME POSSIBLE DECOMPOSITION STEPS. 216(3-6), 348-352.
-
Politzer, P., Murray, J. S., & Seminario, J. M.
(1993).
Antiaromaticity in Relation to 1,3,5,7-Cyclooctatetraene Structures
-
POLITZER, P., SEMINARIO, J. M., CONCHA, M. C., & REDFERN, P. C.
(1993).
DENSITY-FUNCTIONAL STUDY OF THE STRUCTURE AND SOME DECOMPOSITION REACTIONS OF THE DINITRAMIDE ANION N(NO2)(2)(-). 106(C), 235-240.
-
POLITZER, P., GRICE, M. E., MURRAY, J. S., & SEMINARIO, J. M.
(1993).
ANOMALOUS STABILIZING AND DESTABILIZING EFFECTS IN SOME CYCLIC PI-ELECTRON SYSTEMS. Canadian Journal of Chemistry.
71(8), 1123-1127.
-
POLITZER, P., & SEMINARIO, J. M.
(1993).
ENERGY CHANGES ASSOCIATED WITH SOME DECOMPOSITION STEPS OF 1,3,3-TRINITROAZETIDINE - A NONLOCAL DENSITY-FUNCTIONAL STUDY. 207(1), 27-30.
-
SEMINARIO, J. M.
(1993).
ENERGETICS USING DFT - COMPARISONS TO PRECISE ABINITIO AND EXPERIMENT. CHEMICAL PHYSICS LETTERS.
206(5-6), 547-554.
-
SEMINARIO, J. M., CONCHA, M. C., & POLITZER, P.
(1993).
DENSITY-FUNCTIONAL AND AB-INITIO COMPUTATIONAL STUDIES OF PALLADIUM CLUSTERS. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY.
48(S27), 263-268.
-
POLITZER, P., SEMINARIO, J. M., CONCHA, M. C., & MURRAY, J. S.
(1993).
SOME APPLICATIONS OF LOCAL DENSITY FUNCTIONAL THEORY TO THE CALCULATION OF REACTION ENERGETICS. Theoretica chimica acta.
85(1-3), 127-136.
-
POLITZER, P., MURRAY, J. S., SEMINARIO, J. M., & MILLER, R. S.
(1992).
COMPUTATIONAL ANALYSIS OF THE DINITRAMINE AND CHLORINE DERIVATIVES OF BENZENE AND S-TETRAZINE. 94(C), 155-170.
-
MURRAY, J. S., SEMINARIO, J. M., CONCHA, M. C., & POLITZER, P.
(1992).
AN ANALYSIS OF MOLECULAR ELECTROSTATIC POTENTIALS OBTAINED BY A LOCAL DENSITY FUNCTIONAL-APPROACH. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY.
44(2), 113-122.
-
HABIBOLLAHZADEH, D., MURRAY, J. S., GRODZICKI, M., SEMINARIO, J. M., & POLITZER, P.
(1992).
C-H BOND-DISSOCIATION OF ACETYLENE - LOCAL DENSITY FUNCTIONAL CALCULATIONS. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY.
42(2), 267-272.
-
SEMINARIO, J. M., CONCHA, M. C., & POLITZER, P.
(1992).
CALCULATED STRUCTURES AND RELATIVE STABILITIES OF FUROXAN, SOME 1,2-DINITROSOETHYLENES AND OTHER ISOMERS. Journal of Computational Chemistry.
13(2), 177-182.
-
SEMINARIO, J. M., & POLITZER, P.
(1992).
GAUSSIAN-2 AND DENSITY FUNCTIONAL-STUDIES OF H2N-NO2 DISSOCIATION, INVERSION, AND ISOMERIZATION. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY.
44(S26), 497-504.
-
HABIBOLLAHZADEH, D., GRODZICKI, M., SEMINARIO, J. M., & POLITZER, P.
(1991).
COMPUTATIONAL STUDY OF THE CONCERTED GAS-PHASE TRIPLE DISSOCIATIONS OF 1,3,5-TRIAZACYCLOHEXANE AND ITS 1,3,5-TRINITRO DERIVATIVE (RDX). The Journal of physical chemistry.
95(20), 7699-7702.
-
MURRAY, J. S., SEMINARIO, J. M., & POLITZER, P.
(1991).
EFFECT OF THE AMINE GROUP ON RELATIVE BOND STRENGTHS IN CUBANE AND AZACUBANES. Structural Chemistry: computational and experimental studies of chemical and biological systems.
2(6), 567-573.
-
MURRAY, J. S., CONCHA, M., SEMINARIO, J. M., & POLITZER, P.
(1991).
COMPUTATIONAL STUDY OF RELATIVE BOND STRENGTHS AND STABILITIES OF A SERIES OF AMINE AND NITRO-DERIVATIVES OF TRIPRISMANE AND SOME AZATRIPRISMANES. The Journal of physical chemistry.
95(4), 1601-1605.
-
MURRAY, J. S., SEMINARIO, J. M., & POLITZER, P.
(1991).
EFFECTS OF THE SIMULTANEOUS PRESENCE OF NITRO AND AMINE SUBSTITUENTS IN CUBANE AND SOME AZACUBANES. Structural Chemistry: computational and experimental studies of chemical and biological systems.
2(2), 153-166.
-
SEMINARIO, J. M., CONCHA, M. C., & POLITZER, P.
(1991).
CALCULATION OF MOLECULAR GEOMETRIES AND ENERGIES BY A LOCAL DENSITY FUNCTIONAL-APPROACH. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY.
40(S25), 249-259.
-
GRODZICKI, M., SEMINARIO, J. M., & POLITZER, P.
(1991).
ENERGY BARRIERS OF SYMMETRY-FORBIDDEN REACTIONS - LOCAL DENSITY FUNCTIONAL CALCULATIONS. Journal of Chemical Physics.
94(2), 1668-1669.
-
GRODZICKI, M., SEMINARIO, J. M., & POLITZER, P.
(1990).
COMPUTATIONAL ANALYSIS OF SOME POSSIBLE INITIAL STEPS IN THE UNIMOLECULAR THERMAL DECOMPOSITIONS OF 1,3-DIAZACYCLOBUTANE AND ITS 1,3-DINITRAMINE DERIVATIVE. Theoretica chimica acta.
77(6), 359-367.
-
POLITZER, P., & SEMINARIO, J. M.
(1990).
ChemInform Abstract: Calculated Structures, Relative Energies and Electrostatic Potentials of Some Tetraaza Cyclic Systems (I)(V). ChemInform.
21(45), no-no.
-
Seminario, J. M., & Sanders, F. C.
(1990).
Application of Z-dependent perturbation theory to autoionizing states of heliumlike atoms: Feshbach projection method. Physical Review A: Atomic, Molecular and Optical Physics.
42(5), 2562-2572.
-
Politzer, P., & Seminario, J. M.
(1990).
Calculated Structures, Relative Energies and Electrostatic Potentials of Some Tetraaza Cyclic Systems. Structural Chemistry: computational and experimental studies of chemical and biological systems.
1(4), 325-332.
-
Murray, J. S., Seminario, J. M., Lane, P., & Politzer, P.
(1990).
Anomalous energy effects associated with the presence of aza nitrogens and nitro substituents in some strained systems. Computational and Theoretical Chemistry.
207(3-4), 193-200.
-
MURRAY, J. S., REDFERN, P. C., SEMINARIO, J. M., & POLITZER, P.
(1990).
ChemInform Abstract: Anomalous Energy Effects in Some Aliphatic and Alicyclic Aza Systems and Their Nitro Derivatives. ChemInform.
21(26), no-no.
-
MURRAY, J. S., REDFERN, P. C., SEMINARIO, J. M., & POLITZER, P.
(1990).
ANOMALOUS ENERGY EFFECTS IN SOME ALIPHATIC AND ALICYCLIC AZA SYSTEMS AND THEIR NITRO-DERIVATIVES. The Journal of physical chemistry.
94(6), 2320-2323.
-
MURRAY, J. S., SEMINARIO, J. M., POLITZER, P., & SJOBERG, P.
(1990).
AVERAGE LOCAL IONIZATION ENERGIES COMPUTED ON THE SURFACES OF SOME STRAINED MOLECULES. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY.
38(S24), 645-653.
-
MURRAY, J. S., SEMINARIO, J. M., LANE, P., & POLITZER, P.
(1990).
ANOMALOUS ENERGY EFFECTS ASSOCIATED WITH THE PRESENCE OF AZA NITROGENS AND NITRO SUBSTITUENTS IN SOME STRAINED SYSTEMS. 66(3-4), 193-200.
-
GRODZICKI, M., SEMINARIO, J. M., & POLITZER, P.
(1990).
CONFORMATION-DEPENDENT EFFECTS OF THE NITRO-GROUP UPON SOME STRAINED TERTIARY C-C BONDS. The Journal of physical chemistry.
94(2), 624-628.
-
SEN, K. D., & SEMINARIO, J. M.
(1990).
ISOELECTRONIC CHANGES IN ENERGY OF QUARK ATOMS AND MOLECULES VIA THE LEVY EQUATION. Theoretica chimica acta.
77(1), 57-60.
-
Politzer, P., & Seminario, J. M.
(1990).
Relative Bond Strengths in Tetrahedrane, Prismane, and Some of Their Aza Analogs. Structural Chemistry: computational and experimental studies of chemical and biological systems.
1(1), 29-32.
-
Sen, K. D., Seminario, J. M., & Politzer, P.
(1989).
Electronegativities and isoelectronic energy and electronegativity differences for monatomic systems with nonintegral nuclear charges: Local-spin-density-functional calculations. Physical review. A, General physics.
40(5), 2260-2264.
-
SEMINARIO, J. M., & POLITZER, P.
(1989).
ANALYSIS OF DIFFERENT COMPUTATIONAL TREATMENTS OF HIGHLY STRAINED MOLECULES. CHEMICAL PHYSICS LETTERS.
159(1), 27-31.
-
POLITZER, P., SEMINARIO, J. M., & BOLDUC, P. R.
(1989).
A PROPOSED INTERPRETATION OF THE DESTABILIZING EFFECT OF HYDROXYL-GROUPS ON NITROAROMATIC MOLECULES. CHEMICAL PHYSICS LETTERS.
158(5), 463-469.
-
POLITZER, P., & SEMINARIO, J. M.
(1989).
COMPUTATIONAL ANALYSIS OF THE STRUCTURES, BOND PROPERTIES, AND ELECTROSTATIC POTENTIALS OF SOME NITROTETRAHEDRANES AND NITROAZATETRAHEDRANES. The Journal of physical chemistry.
93(12), 4742-4745.
-
MURRAY, J. S., SEMINARIO, J. M., & POLITZER, P.
(1989).
A COMPUTATIONAL STUDY OF THE STRUCTURES AND ELECTROSTATIC POTENTIALS OF SOME AZINES AND NITROAZINES. 56(C), 95-108.
-
POLITZER, P., & SEMINARIO, J. M.
(1989).
ChemInform Abstract: Computational Determination of the Structures and Some Properties of Tetrahedrane, Prismane, and Some of Their Aza Analogues. ChemInform.
20(19), no-no.
-
SEN, K. D., SEMINARIO, J. M., & POLITZER, P.
(1989).
Z-TRANSITION STATE CALCULATIONS OF ENERGY CHANGES AND ELECTROSTATIC POTENTIALS IN ISOELECTRONIC ATOMS AND MOLECULES. Journal of Chemical Physics.
90(8), 4373-4378.
-
POLITZER, P., & SEMINARIO, J. M.
(1989).
COMPUTATIONAL DETERMINATION OF THE STRUCTURES AND SOME PROPERTIES OF TETRAHEDRANE, PRISMANE, AND SOME OF THEIR AZA ANALOGS. The Journal of physical chemistry.
93(2), 588-592.
-
Liu, D., Wu, B., Xu, Y., Ellis, J., Baranovskiy, A., Lu, D., ... Xiao, J.
Controlled large-area lithium deposition to reduce swelling of high-energy lithium metal pouch cells in liquid electrolytes. Nature Energy.
1-11.
-
Galvez-Aranda, D. E., & Seminario, J. M.
(2024).
Solid Electrolyte Interphase Formation at the Ionic Liquid ElectrolyteLithium-Metal Interface Using an Ab Initio Molecular Dynamics Approach. Journal of the Electrochemical Society.
171(3), 030521-030521.
-
book
-
Seminario, J. M.
(2014).
Design and Applications of Nanomaterials for Sensors. Springer Netherlands.
-
Balbuena, P. B., Wang, Y., Lamas, E. J., Calvo, S. R., Agapito, L. A., & Seminario, J. M.
(2009).
Reactivity of Bimetallic Nanoclusters Toward the Oxygen Reduction in Acid Medium. Ed. 113.
Springer Nature.
-
Balbuena, P. B., & Seminario, J. M.
(2007).
Preface. Ed. 18.
Elsevier.
-
Seminario, J. M.
(2007).
Preface. Ed. 17.
Elsevier.
-
Balbuena, P. B., & Seminario, J. M.
(1999).
Preface. Ed. 7.
Elsevier.
-
Seminario, J. M.
(1998).
Preface. Ed. 33.
Elsevier.
-
Seminario, J. M.
(1996).
Preface to Density Functional Theory. Ed. 4.
Elsevier.
-
Seminario, J. M.
(2014).
Design and Applications of Nanomaterials for Sensors. Springer Netherlands.
-
chapter
-
Soto, F. A., Galvez-Aranda, D. E., Seminario, J. M., & Balbuena, P. B.
(2021).
Computational studies for understanding and developing silicon anodes. LITHIUM-ION BATTERIES ENABLED BY SILICON ANODES.
(pp. 169-201).
Institution of Engineering and Technology (IET).
-
Bobadilla, A. D., & Seminario, J. M.
(2016).
In Silico Assembly of Carbon-Based Nanodevices. Practical Aspects of Computational Chemistry IV.
(pp. 207-232).
Springer Nature.
-
Kumar, N., & Seminario, J. M.
(2014).
A Quantum Chemistry Approach for the Design and Analysis of Nanosensors for Fissile Materials. Challenges and Advances in Computational Chemistry and Physics.
DESIGN AND APPLICATIONS OF NANOMATERIALS FOR SENSORS.
(pp. 1-29).
Springer Nature.
-
Cardenas-Jiron, G. I., Leon-Plata, P., & Seminario, J. M.
(2014).
Functionalized Graphene and Cobalt Phthalocyanine Based Materials with Potential Use for Electrical Conduction. Challenges and Advances in Computational Chemistry and Physics.
DESIGN AND APPLICATIONS OF NANOMATERIALS FOR SENSORS.
(pp. 185-215).
Springer Nature.
-
Rangel, N. L., Leon-Plata, P. A., & Seminario, J. M.
(2011).
Computational Molecular Engineering for Nanodevices and Nanosystems. Practical Aspects of Computational Chemistry I.
(pp. 347-383).
Springer Nature.
-
Sotelo, J. C., & Seminario, J. M.
(2010).
Some Recent Studies on the Local Reactivity of O-2 on Pt-3 Nanoislands Supported on Mono- and Bi-Metallic Backgrounds. THEORY AND EXPERIMENT IN ELECTROCATALYSIS.
(pp. 203-242).
Springer Nature.
-
ZHAO, P., WOOLARD, D., SEMINARIO, J. M., & TREW, R.
(2008).
TOWARDS SENSING SINGLE OR A FEW BIO-MOLECULAR ARCHITECTURES: DESIGN OF FUNCTIONAL SURFACES. FRONTIERS IN ELECTRONICS.
Spectral Sensing Research for Water Monitoring Applications and Frontier Science and Technology for Chemical, Biological and Radiological Defense.
(pp. 445-452).
World Scientific Publishing.
-
HERRERA, C., & SEMINARIO, J. M.
(2007).
STUDY OF NANO-STRUCTURED SILICON-PHENYL NANOCLUSTERS TOWARDS SINGLE MOLECULE SENSING. FRONTIERS IN ELECTRONICS.
Terahertz Science and Technology for Military and Security Applications.
(pp. 135-146).
World Scientific Publishing.
-
Balbuena, P. B., Saenz, L. R., Herrera, C., & Seminario, J. M.
(2007).
Electrical Characteristics of Bulk-Molecule Interfaces. Theoretical and Computational Chemistry.
NANOMATERIALS: DESIGN AND SIMULATION.
(pp. 1-33).
-
Agapito, L. A., & Seminario, J. M.
(2007).
Metal-molecule-semiconductor junctions: An ab initio analysis. Theoretical and Computational Chemistry.
MOLECULAR AND NANO ELECTRONICS: ANALYSIS, DESIGN AND SIMULATION.
(pp. 1-54).
-
Seminario, J. M.
(2007).
Molecular and Nano Electronics: Analysis, Design and Simulation Preface. Theoretical and Computational Chemistry.
MOLECULAR AND NANO ELECTRONICS: ANALYSIS, DESIGN AND SIMULATION.
(pp. VI-VI).
-
Balbuena, P. B., & Seminario, J. M.
(2007).
Nanomaterials: Design and Simulation Preface. Theoretical and Computational Chemistry.
NANOMATERIALS: DESIGN AND SIMULATION.
(pp. VII-VII).
-
Agapito, L. A., & Seminario, J. M.
(2007).
Chapter 1 Metalmoleculesemiconductor junctions:An ab initio analysis. Theoretical and Computational Chemistry.
Molecular and Nano Electronics:Analysis, Design and Simulation.
(pp. 1-54).
Elsevier.
-
Balbuena, P. B., & Seminario, J. M.
(2007).
Preface. Theoretical and Computational Chemistry.
Nanomaterials: Design and Simulation.
vii.
Elsevier.
-
Seminario, J. M.
(2007).
Preface. Theoretical and Computational Chemistry.
Molecular and Nano Electronics:Analysis, Design and Simulation.
vi.
Elsevier.
-
Derosa, P. A., Zacarias, A. G., & Seminario, J. M.
(2002).
APPLICATION OF DENSITY FUNCTIONAL THEORY TO THE STUDY AND DESIGN OF MOLECULAR ELECTRONIC DEVICES: THE METAL-MOLECULE INTERFACE. Reviews of Modern Quantum Chemistry.
(pp. 1537-1567).
World Scientific Publishing.
-
Balbuena, P. B., & Seminario, J. M.
(1999).
Preface. Theoretical and Computational Chemistry.
Molecular Dynamics - From Classical to Quantum Methods.
(pp. v-vii).
Elsevier.
-
Politzer, P., & Seminario, J. M.
(1998).
Use of Density Functional Methods To Compute Heats of Reactions. ACS Symposium Series.
Computational Thermochemistry.
(pp. 359-368).
AMERICAN CHEMICAL SOCIETY.
-
Seminario, J. M.
(1998).
Preface. Advances in Quantum Chemistry.
Density Functional Theory.
(pp. xv-xviii).
Elsevier.
-
Seminario, J. M., Murray, J. S., & Politzer, P.
(1991).
First-Principles Theoretical Methods for the Calculation of Electronic Charge Densities and Electrostatic Potentials. Nato Asi Series B Physics.
The Application of Charge Density Research to Chemistry and Drug Design.
(pp. 371-381).
Springer Nature.
-
Soto, F. A., Galvez-Aranda, D. E., Seminario, J. M., & Balbuena, P. B.
(2021).
Computational studies for understanding and developing silicon anodes. LITHIUM-ION BATTERIES ENABLED BY SILICON ANODES.
(pp. 169-201).
Institution of Engineering and Technology (IET).
-
conference paper
-
Benitez, L. E., de la Hoz, J., Balbuena, P. B., & Seminario, J. M.
(2014).
Electron transport study through SEI layer formed on Si anodes. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
-
Seminario, J. M.
(2013).
CNT carriers for a high affinity bispecific anti-HER2 antibody based on trastuzumaband pertuzumab Fabs. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
-
Seminario, J. M.
(2013).
Design of sensors of uranium and plutonium using ab initio methods. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
-
Seminario, J. M., & Cristancho, D.
(2013).
Electron conduction through H-bonds in alpha-helix polypeptides. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
-
Bobadilla, A. D., & Seminario, J. M.
(2012).
Silica-supported gapped carbon nanotube for DNA characterization. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
-
Salazar-Salinas, K., & Seminario, J. M.
(2010).
Energetics and Vibronics Analyses of the Enzymatic Coupled Electron-Proton Transfer From NfsA Nitroreductase to Trinitrotoluene. IEEE Transactions On Nanotechnology.
543-553.
-
Gimnez, A. J., Luna-Brcenas, G., & Serninario, J. M.
(2008).
Program for the Analysis of Molecular Arrays of Highly Nonlinear Devices. 715-716.
-
Meka, S., & Seminario, J. M.
(2008).
Single Electron Transistor-Tunable Tunnel Barrier Based Non-Volatile Memory. 711-714.
-
Jauregui, L. A., & seminario, M. J.
(2008).
Transversal Characteristics Of Dna Devices. 725-728.
-
ZHAO, P., WOOLARD, D., SEMINARIO, J. M., & TREW, R.
(2008).
TOWARDS SENSING SINGLE OR A FEW BIO-MOLECULAR ARCHITECTURES: DESIGN OF FUNCTIONAL SURFACES. International Journal of High Speed Electronics and Systems.
187-194.
-
Seminario, J. M., & Rangel, N. L.
(2008).
PHYS 88-Nanomicro interface to read signals from molecular devices. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
-
Yan, L., & Seminario, J. M.
(2007).
Electron transport in nano-gold-silicon interfaces. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY.
440-450.
-
Zhao, P., Woolard, D., Seminario, J. M., & Trew, R.
(2006).
Mixed-valence transition metal complex based integral architecture for molecular computing (I): Attachment of linker molecule to silicon (100)-2x1 surface. FRONTIERS IN ELECTRONICS.
705-+.
-
Yan, L., Ma, Y., & Seminario, J. M.
(2006).
Terahertz signal transmission in molecular systems. FRONTIERS IN ELECTRONICS.
669-+.
-
ZHAO, P., WOOLARD, D., SEMINARIO, J. M., & TREW, R.
(2006).
MIXED-VALENCE TRANSITION METAL COMPLEX BASED INTEGRAL ARCHITECTURE FOR MOLECULAR COMPUTING (I): ATTACHMENT OF LINKER MOLECULE TO SILICON (100) - 21 SURFACE. International Journal of High Speed Electronics and Systems.
705-712.
-
YAN, L., MA, Y., & SEMINARIO, J. M.
(2006).
TERAHERTZ SIGNAL TRANSMISSION IN MOLECULAR SYSTEMS. International Journal of High Speed Electronics and Systems.
669-675.
-
Ma, Y., Yan, L., & Seminario, J. M.
(2006).
Molecular-based processing and transfer of information in the terahertz domain for military and security applications. Proceedings of SPIE.
621204-621204-8.
-
Agapito, L. A., & Seminario, J. M.
(2005).
A toolbox for spintronics: Ab-initio evidence of a carbon nanotube-based material for spin-polarized electron transport. 14061-14062.
-
Yan, L., & Seminario, J. M.
(2005).
Design of corrosion inhibitors for carbon steel materials using a combined density functional theory - Green's function approach. 721.
-
Aagapito, L. A., & Seminario, J. M.
(2005).
Effect of metal adsorption on the band structure of semiconducting nanotubes. 900.
-
Agapito, L. A., & Seminario, J. M.
(2005).
Electron transport on metal-molecule-semiconductor interfaces. 1448.
-
Yan, L., & Seminario, J. M.
(2005).
Electronic structure and electron transport characteristics of a cobalt complex. 13812.
-
Ma, Y., Yan, L., & Seminario, J. M.
(2005).
Nanocell: The possible solution for Moore's law. 13908.
-
Ma, Y., Agapito, L., Yan, L., Banerjee, D., & Seminario, J. M.
(2005).
Novel structure to measure single molecule conductance. 13784.
-
Yan, L., & Seminario, J. M.
(2005).
The effects of contact structures on the electron transport characteristics of Au-Si interfaces. 13904.
-
Balbuena, P. B., Wang, Y., Calvo, S. R., Agapito, L. A., Yan, L., & Seminario, J. M.
(2005).
Thermodynamic guidelines for determining efficient oxygen-reduction catalysts. 10625.
-
Ma, Y., Yan, L., & Seminario, J. M.
(2005).
Vibronics: Novel moletronics system operating in terahertz. 13786.
-
Seminario, J. M., Yan, L., & Ma, Y.
(2005).
Nano-detectors using molecular circuits operating at THz frequencies. Proceedings of SPIE.
59950r-59950r-15.
-
Seminario, J. M., Yan, L. M., & Ma, Y. F.
(2005).
Scenarios for molecular-level signal processing. Proceedings of the Institute of Electrical and Electronics Engineers (IEEE).
1753-1764.
-
Ma, Y. F., Yan, L. M., & Seminario, J. M.
(2005).
Terahertz molecular electronics devices and systems. Proceedings of SPIE.
206-218.
-
Seminario, J. M., Yan, L. M., & Ma, Y. F.
(2005).
Encoding and transport of information in molecular and biomolecular systems. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
U1367-U1368.
-
Yan, L., & Seminario, J. M.
(2005).
Design of corrosion inhibitors for carbon steel materials using a combined density functional theory - Green's function approach
-
Seminario, J. M., Yan, L., & Ma, Y.
(2005).
Encoding and transport of information in molecular and biomolecular systems. 65-68.
-
Seminario, J. M.
(2004).
Molecular devices operating at terahertz frequencies: Theoretical simulations and perspectives. Proceedings of SPIE.
103-115.
-
Seminario, J. M., Derosa, P. A., Cordova, L. E., & Bozard, B. H.
(2004).
A molecular device operating at terahertz frequencies: Theoretical simulations. IEEE Transactions On Nanotechnology.
215-218.
-
Seminario, J. M.
(2004).
Practical aspects of electron transport through single molecules. 518-520.
-
Zhao, P. J., Woolard, D., & Seminario, J. M.
(2004).
Theoretical research of mixed-valence transition metal complex for molecular computing. 277-277.
-
Seminario, J. M., Cordova, L. E., & Derosa, P. A.
(2003).
An ab initio approach to the calculation of current-voltage characteristics of programmable molecular devices. Proceedings of the Institute of Electrical and Electronics Engineers (IEEE).
1958-1975.
-
Derosa, P. A., Guda, S., & Seminario, J. M.
(2003).
Dinitropyridine molecule: A potential molecular switch. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
U748-U749.
-
Seminario, J. M.
(2003).
A theory-guided approach to molecular electronics. Proceedings of the ... IEEE Conference on Nanotechnology / co-sponsored by IEEE Robotics and Automation Society (RAS) ... [et al.]. IEEE Conference on Nanotechnology.
75-78.
-
Seminario, J. M., Araujo, R., Yan, L., & Ma, Y.
(2003).
The analysis, design, and simulation of molecular electronic devices using ab initio based methods: The negative differential resistance. 415-416.
-
Balbuena, P. B., Lamas, E. J., Mainardi, D. S., De la Cruz, C., & Seminario, J. M.
(2002).
Theoretical studies of carbon/Pt-X/O2 (X = Ni, Cr, Co) systems for electrocatailysis. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
U433-U433.
-
Seminario, J. M., Cordova, L. E., & Derosa, P. A.
(2002).
Search for minimum molecular programmable units. Proceedings of the ... IEEE Conference on Nanotechnology / co-sponsored by IEEE Robotics and Automation Society (RAS) ... [et al.]. IEEE Conference on Nanotechnology.
421-424.
-
Seminario, J. M., Agapito, L. A., & Figueroa, H. P.
(2002).
Towards the design of programmable self-assembled DNA-carbon nanotubes: An approach to nanobiotronics. Proceedings of the ... IEEE Conference on Nanotechnology / co-sponsored by IEEE Robotics and Automation Society (RAS) ... [et al.]. IEEE Conference on Nanotechnology.
287-290.
-
Seminario, J. M., & Cordova, L. E.
(2001).
Toward multiple-valued configurable random molecular logic units. Proceedings of the ... IEEE Conference on Nanotechnology / co-sponsored by IEEE Robotics and Automation Society (RAS) ... [et al.]. IEEE Conference on Nanotechnology.
146-150.
-
Price, D. W., Dirk, S. M., Rawlett, A. M., Chen, J., Wang, W., Reed, M. A., ... Tour, J. M.
(2000).
Electrochemical Testing of Potential Molecular Devices. MRS Advances.
jj9.4/d7.4.
-
Seminario, J. M.
(1999).
Molecular electronics (moletronics). ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
U391-U391.
-
Seminario, J. M., & Tour, J.
(1999).
Density functional theory for the study of single-molecule electronic systems. 439-450.
-
Seminario, J. M., & Tour, J. M.
(1998).
Ab initio methods for the study of molecular systems for nanometer technology: Toward the first-principles design of molecular computers. Annals of the New York Academy of Sciences.
68-94.
-
Balbuena, P. B., & Seminario, J. M.
(1997).
DFT-MD study of the structure and dynamics of aqueous solutions on metallic surfaces. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
345-COMP.
-
Politzer, P., Seminario, J. M., & Lane, P.
(1997).
Density functional calculations of reaction energetics. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
372-COMP.
-
Seminario, J. M., & Tour, J. M.
(1997).
Systematic study of the lowest energy states of Au-n (n=1-4) using DFT. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY.
749-758.
-
SEMINARIO, J. M., MURRAY, J. S., & POLITZER, P.
(1991).
1ST-PRINCIPLES THEORETICAL METHODS FOR THE CALCULATION OF ELECTRONIC CHARGE-DENSITIES AND ELECTROSTATIC POTENTIALS. 371-381.
-
SEMINARIO, J. M., GRODZICKI, M., & POLITZER, P.
(1991).
APPLICATION OF LOCAL DENSITY FUNCTIONAL THEORY TO THE STUDY OF CHEMICAL-REACTIONS. 419-425.
-
SEMINARIO, J. M., & POLITZER, P.
(1991).
COMPARISON OF PRECISE ELECTRONIC CHARGE-DENSITIES AND ELECTROSTATIC POTENTIALS OBTAINED FROM DIFFERENT ABINITIO APPROACHES. Nato Asi Series B Physics.
383-383.
-
Seminario, J. M.
An overview of density functional theory. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
78-COMP.
-
Benitez, L. E., de la Hoz, J., Balbuena, P. B., & Seminario, J. M.
(2014).
Electron transport study through SEI layer formed on Si anodes. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
-
institutional repository document
-
Xu, Y., Jia, H., Gao, P., Galvez-Aranda, D. E., Beltran, S. P., Cao, X., ... Wang, C.
(2023).
Direct in-situ measurement of electrical properties of solid electrolyte interphase on lithium metal anode
-
Ayala-Orozco, C., Galvez-Aranda, D., Corona, A., Seminario, J. M., Rangel, R., Myers, J. N., & Tour, J. M.
(2023).
Molecular Jackhammers Eradicate Cancer Cells by Vibronic-Driven Action
-
Xu, Y., Jia, H., Gao, P., Galvez-Aranda, D. E., Beltran, S. P., Cao, X., ... Wang, C.
(2023).
Direct in-situ measurement of electrical properties of solid electrolyte interphase on lithium metal anode
Research
principal investigator on
co-principal investigator on
- Identification of Efficient and Stable Solid-Solid Electrochemical Interfaces for Li-S Batteries awarded by United States Department of Energy - (Washington D.C., District of Columbia, United States) 2017 - 2021
- Understanding and Strategies for Controlled Interfacial Phenomena in Lithium-Ion Batteries and Beyond awarded by United States Department of Energy - (Washington D.C., District of Columbia, United States) 2016 - 2020
Teaching
teaching activities
- CHEN313 Chem Engr Materials Instructor
- CHEN322 Chem Engr Materials Instructor
- CHEN491 Hnr - Research Instructor
- CHEN491 Hnr-research Instructor
- CHEN604 Chen Process Analy I Instructor
- CHEN662 Molecular Modeling Instructor
- CHEN684 Professional Internship Instructor
- CHEN685 Directed Studies Instructor
- CHEN691 Research Instructor
- ECEN685 Directed Studies Instructor
- ECEN691 Research Instructor
- MSEN685 Directed Studies Instructor
- MSEN691 Research Instructor
Works By Students
chaired theses and dissertations
-
Agapito, Luis Alberto (2009-06). Conductance states of molecular junctions for encoding binary information: a computational approach.
-
Bellido Sosa, Edson (2012-02). Computational Study of the Development of Graphene Based Devices.
-
Bobadilla Llerena, Alfredo Douglas (2014-12). On The Assembly of Nanodevices.
-
Coan, Mary (2012-10). Impact of Chemical States on the Effective Work Function of Metal Gate and High-kappa Dielectric Materials on Novel Heterostructures.
-
Cristancho Albarracin, Dahiyana (2014-05). Ab Initio Study of Nanostructures for Energy Storage.
-
Kumar, Narendra (2016-04). Atomistic Approaches for the Analysis, Design, and Simulation of Nanosensors and Nanocatalysts.
-
Ma, Yuefei (2007-09). Analysis of programmable molecular electronic systems.
-
Rangel, Norma Lucia (2012-07). Theoretical-Experimental Molecular Engineering to Develop Nanodevices for Sensing Science.
-
Salazar Zarzosa, Pablo F. (2010-07). Analysis of Binding Affinity in Drug Design Based on an Ab-initio Approach.
-
Shenoy, Sukesh (2007-09). Design, simulation and analysis of a molecular nano-sensor operating at terahertz frequencies for energetic materials..
-
Wang, Michael Wei-Lueng (2007-09). An ab-initio analysis of bimetallic oligoaniline molecular junctions.
Background
education and training
- Ph.D. in Molecular Science, Southern Illinois University Carbondale - (Carbondale, Illinois, United States) 1988
Contact
first name
- Jorge
has last name
- Seminario
mailing address
-
Texas A&M University
Chemical Engineering
3122 TAMU
College Station, TX 77843-3122
USA
Other
In the News
- Designing A Better Battery News Release
- seminario@tamu.edu