| Year |
Citation |
Score |
| 2020 |
Galvez-Aranda DE, Seminario JM. 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: 9000-9015. DOI: 10.1039/C9Ra10984F |
0.308 |
|
| 2020 |
Galvez-Aranda DE, Seminario JM. Li-Metal Anode in Dilute Electrolyte LiFSI/TMP: Electrochemical Stability using Ab Initio Molecular Dynamics Journal of Physical Chemistry C. DOI: 10.1021/Acs.Jpcc.0C04240 |
0.317 |
|
| 2019 |
Alaminsky RJ, Seminario JM. Sigma-holes from iso-molecular electrostatic potential surfaces. Journal of Molecular Modeling. 25: 160. PMID 31089893 DOI: 10.1007/S00894-019-4051-2 |
0.391 |
|
| 2019 |
Galvez-Aranda DE, Verma A, Hankins K, Seminario JM, Mukherjee PP, Balbuena PB. Chemical and mechanical degradation and mitigation strategies for Si anodes Journal of Power Sources. 419: 208-218. DOI: 10.1016/J.Jpowsour.2019.02.054 |
0.301 |
|
| 2018 |
Tillman Austin J, Seminario JM. DFT study of nano zinc/copper voltaic cells. Journal of Molecular Modeling. 24: 103. PMID 29572731 DOI: 10.1007/S00894-017-3577-4 |
0.372 |
|
| 2017 |
Ponce V, Galvez-Aranda DE, Seminario JM. Analysis of a Li-Ion Nanobattery with Graphite Anode Using Molecular Dynamics Simulations The Journal of Physical Chemistry C. 121: 12959-12971. DOI: 10.1021/Acs.Jpcc.7B04190 |
0.311 |
|
| 2016 |
Benitez L, Seminario JM. Electron Transport and Electrolyte Reduction in the Solid-Electrolyte Interphase of Rechargeable Lithium Ion Batteries with Silicon Anodes Journal of Physical Chemistry C. 120: 17978-17988. DOI: 10.1021/Acs.Jpcc.6B06446 |
0.309 |
|
| 2015 |
Ma Y, Martinez de la Hoz JM, Angarita I, Berrio-Sanchez JM, Benitez L, Seminario JM, Son SB, Lee SH, George SM, Ban C, Balbuena PB. Structure and Reactivity of Alucone-Coated Films on Si and LixSiy Surfaces. Acs Applied Materials & Interfaces. 7: 11948-55. PMID 25985821 DOI: 10.1021/Acsami.5B01917 |
0.752 |
|
| 2015 |
Kumar N, Sandi G, Kaminski M, Bobadilla A, Mertz C, Seminario JM. Electron Transport in Graphene-Based Nanosensors for Eu(III) Detection Journal of Physical Chemistry C. 119: 12037-12046. DOI: 10.1021/Acs.Jpcc.5B02944 |
0.332 |
|
| 2015 |
Soto FA, Ma Y, Martinez de la Hoz JM, Seminario JM, Balbuena PB. Formation and Growth Mechanisms of Solid-Electrolyte Interphase Layers in Rechargeable Batteries Chemistry of Materials. 27: 7990-8000. DOI: 10.1021/Acs.Chemmater.5B03358 |
0.307 |
|
| 2014 |
Rodríguez-Jeangros N, Seminario JM. Density functional theory and molecular dynamics study of the uranyl ion (UO₂)²⁺. Journal of Molecular Modeling. 20: 2150. PMID 24573498 DOI: 10.1007/S00894-014-2150-7 |
0.308 |
|
| 2014 |
Aguilera-Segura SM, Seminario JM. Ab Initio Analysis of Silicon Nano-Clusters The Journal of Physical Chemistry C. 118: 1397-1406. DOI: 10.1021/Jp410975S |
0.365 |
|
| 2014 |
Benitez L, Cristancho D, Seminario J, Martinez de la Hoz J, Balbuena P. Electron transfer through solid-electrolyte-interphase layers formed on Si anodes of Li-ion batteries Electrochimica Acta. 140: 250-257. DOI: 10.1016/J.Electacta.2014.05.018 |
0.323 |
|
| 2013 |
Cristancho D, Benitez L, Seminario JM. Coupling of mechanical and electronic properties of carbon nanotubes Journal of Molecular Modeling. 19: 5237-5244. PMID 24126827 DOI: 10.1007/S00894-013-2019-1 |
0.303 |
|
| 2013 |
León-Plata PA, Coan MR, Seminario JM. 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: 4419-32. PMID 23918223 DOI: 10.1007/S00894-013-1956-Z |
0.771 |
|
| 2013 |
Bobadilla AD, Seminario JM. Assembly of a Noncovalent DNA Junction on Graphene Sheets and Electron Transport Characteristics Journal of Physical Chemistry C. 117: 26441-26453. DOI: 10.1021/Jp408692P |
0.35 |
|
| 2013 |
Cárdenas-Jirón GI, León-Plata P, Cortes-Arriagada D, Seminario JM. Electron Transport Properties through Graphene Oxide–Cobalt Phthalocyanine Complexes Journal of Physical Chemistry C. 117: 23664-23675. DOI: 10.1021/Jp405951P |
0.349 |
|
| 2012 |
Cervantes-Salguero K, Seminario JM. Structure and energetics of small iron clusters. Journal of Molecular Modeling. 18: 4043-52. PMID 22466530 DOI: 10.1007/S00894-012-1395-2 |
0.328 |
|
| 2012 |
Bobadilla AD, Seminario JM. Self-assembly of DNA on a gapped carbon nanotube. Journal of Molecular Modeling. 18: 3291-300. PMID 22252833 DOI: 10.1007/S00894-011-1341-8 |
0.326 |
|
| 2012 |
Bellido EP, Seminario JM. Harmonic force field for nitro compounds. Journal of Molecular Modeling. 18: 2805-11. PMID 22119786 DOI: 10.1007/S00894-011-1273-3 |
0.324 |
|
| 2012 |
Otero-Navas I, Seminario JM. Molecular electrostatic potentials of DNA base-base pairing and mispairing. Journal of Molecular Modeling. 18: 91-101. PMID 21625905 DOI: 10.1007/S00894-011-1028-1 |
0.315 |
|
| 2012 |
Coan MR, León-Plata P, Seminario JM. Ab Initio Analysis of the Interactions of GaN Clusters with Oxygen and Water The Journal of Physical Chemistry C. 116: 12079-12092. DOI: 10.1021/Jp302026N |
0.774 |
|
| 2012 |
Bellido EP, Seminario JM. Molecular Dynamics Simulations of Ion-Bombarded Graphene The Journal of Physical Chemistry C. 116: 4044-4049. DOI: 10.1021/Jp208049T |
0.305 |
|
| 2012 |
Bellido EP, Seminario JM. Graphene-Based Vibronic Devices The Journal of Physical Chemistry C. 116: 8409-8416. DOI: 10.1021/Jp2080429 |
0.345 |
|
| 2011 |
Cárdenas-Jirón GI, Leon-Plata P, Cortes-Arriagada D, Seminario JM. Electrical Characteristics of Cobalt Phthalocyanine Complexes Adsorbed on Graphene Journal of Physical Chemistry C. 115: 16052-16062. DOI: 10.1021/Jp2041026 |
0.304 |
|
| 2011 |
Rangel NL, Gimenez A, Sinitskii A, Seminario JM. Graphene Signal Mixer for Sensing Applications The Journal of Physical Chemistry C. 115: 12128-12134. DOI: 10.1021/Jp202790B |
0.769 |
|
| 2011 |
Perez-Angel EC, Seminario JM. Ab Initio Analysis and Harmonic Force Fields of Gallium Nitride Nanoclusters The Journal of Physical Chemistry C. 115: 6467-6477. DOI: 10.1021/Jp201004W |
0.313 |
|
| 2011 |
Bobadilla AD, Seminario JM. DNA−CNT Interactions and Gating Mechanism Using MD and DFT Journal of Physical Chemistry C. 115: 3466-3474. DOI: 10.1021/Jp110155Z |
0.357 |
|
| 2010 |
Rangel NL, Seminario JM. Vibronics and plasmonics based graphene sensors. The Journal of Chemical Physics. 132: 125102. PMID 20370151 DOI: 10.1063/1.3364863 |
0.788 |
|
| 2010 |
Cristancho D, Seminario JM. Polypeptides in alpha-helix conformation perform as diodes. The Journal of Chemical Physics. 132: 065102. PMID 20151758 DOI: 10.1063/1.3310387 |
0.373 |
|
| 2010 |
Rangel NL, Seminario JM. Single molecule detection using graphene electrodes Journal of Physics B: Atomic, Molecular and Optical Physics. 43: 115101. DOI: 10.1088/0953-4075/43/11/115101 |
0.789 |
|
| 2010 |
Fu ML, Rangel NL, Adams RD, Seminario JM. Synthesis, Crystal Structure, Photophysical Properties, and DFT Calculations of a Bis(tetrathia-calix[4]arene) Tetracadmium Complex Journal of Cluster Science. 21: 867-878. DOI: 10.1007/S10876-010-0347-1 |
0.75 |
|
| 2009 |
Wang K, Rangel NL, Kundu S, Sotelo JC, Tovar RM, Seminario JM, Liang H. Switchable molecular conductivity. Journal of the American Chemical Society. 131: 10447-51. PMID 19722621 DOI: 10.1021/Ja901156X |
0.772 |
|
| 2009 |
Rangel NL, Sotelo JC, Seminario JM. Mechanism of carbon nanotubes unzipping into graphene ribbons. The Journal of Chemical Physics. 131: 031105. PMID 19624173 DOI: 10.1063/1.3170926 |
0.759 |
|
| 2009 |
Rangel NL, Williams KS, Seminario JM. Light-activated molecular conductivity in the photoreactions of vitamin D3. The Journal of Physical Chemistry. A. 113: 6740-4. PMID 19514787 DOI: 10.1021/Jp811224H |
0.751 |
|
| 2009 |
Bobadilla AD, Bellido EP, Rangel NL, Zhong H, Norton ML, Sinitskii A, Seminario JM. DNA origami impedance measurement at room temperature. The Journal of Chemical Physics. 130: 171101. PMID 19425761 DOI: 10.1063/1.3127362 |
0.752 |
|
| 2009 |
Bellido EP, Bobadilla AD, Rangel NL, Zhong H, Norton ML, Sinitskii A, Seminario JM. Current-voltage-temperature characteristics of DNA origami. Nanotechnology. 20: 175102. PMID 19420582 DOI: 10.1088/0957-4484/20/17/175102 |
0.759 |
|
| 2009 |
Jauregui LA, Salazar-Salinas K, Seminario JM. Transverse electronic transport in double-stranded DNA nucleotides. The Journal of Physical Chemistry. B. 113: 6230-9. PMID 19402724 DOI: 10.1021/Jp808790J |
0.303 |
|
| 2009 |
Gimenez AJ, Luna-Bárcenas G, Seminario JM. Emulation of Molecular Programmability Using Microelectronics Programmable Devices Journal of Physical Chemistry C. 113: 16254-16258. DOI: 10.1021/Jp9050325 |
0.362 |
|
| 2009 |
Balbuena PB, Wang Y, Lamas EJ, Calvo SR, Agapito LA, Seminario JM. Reactivity of bimetallic nanoclusters toward the oxygen reduction in acid medium Topics in Applied Physics. 113: 509-532. DOI: 10.1007/978-0-387-78691-9_19 |
0.658 |
|
| 2008 |
Rangel NL, Seminario JM. Graphene terahertz generators for molecular circuits and sensors. The Journal of Physical Chemistry. A. 112: 13699-705. PMID 19093825 DOI: 10.1021/Jp808181N |
0.77 |
|
| 2008 |
Hong S, Jauregui LA, Rangel NL, Cao H, Day BS, Norton ML, Sinitskii AS, Seminario JM. Impedance measurements on a DNA junction. The Journal of Chemical Physics. 128: 201103. PMID 18513002 DOI: 10.1063/1.2937127 |
0.763 |
|
| 2008 |
Rangel NL, Seminario JM. Nanomicrointerface to read molecular potentials into current-voltage based electronics. The Journal of Chemical Physics. 128: 114711. PMID 18361605 DOI: 10.1063/1.2888971 |
0.781 |
|
| 2008 |
Zhao P, Woolard D, Seminario JM, Trew R. Towards Sensing Single Or A Few Bio-Molecular Architectures: Design Of Functional Surfaces International Journal of High Speed Electronics and Systems. 18: 187-194. DOI: 10.1142/S0129156408005266 |
0.345 |
|
| 2008 |
Jauregui LA, Seminario JM. A DNA sensor for sequencing and mismatches based on electron transport through Watson-Crick and non-Watson-Crick base pairs Ieee Sensors Journal. 8: 803-814. DOI: 10.1109/Jsen.2008.923232 |
0.356 |
|
| 2008 |
Balbuena PB, Saenz LR, Herrera C, Seminario JM. Chapter 1 Electrical characteristics of bulk-molecule interfaces Theoretical and Computational Chemistry. 18: 1-33. DOI: 10.1016/S1380-7323(06)80003-8 |
0.392 |
|
| 2008 |
Tovar RM, Johnson KP, Ashline K, Seminario JM. Effects of Substituents on Molecular Devices International Journal of Quantum Chemistry. 108: 1546-1554. DOI: 10.1002/Qua.21664 |
0.358 |
|
| 2007 |
Sotelo JC, Seminario JM. Biatomic substrates for bulk-molecule interfaces: the PtCo-oxygen interface. The Journal of Chemical Physics. 127: 244706. PMID 18163694 DOI: 10.1063/1.2799997 |
0.373 |
|
| 2007 |
Salazar PF, Seminario JM. Simple energy corrections for precise atomization energies of CHON molecules. The Journal of Physical Chemistry. A. 111: 11160-5. PMID 17927162 DOI: 10.1021/Jp074940I |
0.324 |
|
| 2007 |
Miao L, Seminario JM. Molecular dynamics simulations of signal transmission through a glycine peptide chain. The Journal of Chemical Physics. 127: 134708. PMID 17919044 DOI: 10.1063/1.2786078 |
0.341 |
|
| 2007 |
Ortiz DO, Seminario JM. Direct approach for the electron transport through molecules. The Journal of Chemical Physics. 127: 111106. PMID 17887821 DOI: 10.1063/1.2781386 |
0.351 |
|
| 2007 |
Miao L, Seminario JM. Electronic and structural properties of oligophenylene ethynylenes on Au(111) surfaces. The Journal of Chemical Physics. 126: 184706. PMID 17508823 DOI: 10.1063/1.2734545 |
0.347 |
|
| 2007 |
Herrera C, Seminario JM. Study of nano-structured silicon-phenyl nanoclusters towards single molecule sensing International Journal of High Speed Electronics and Systems. 17: 327-338. DOI: 10.1142/S0129156407004539 |
0.352 |
|
| 2007 |
Agapito LA, Bautista EJ, Seminario JM. Conductance model of gold-molecule-silicon and carbon nanotube-molecule-silicon junctions Physical Review B. 76. DOI: 10.1103/Physrevb.76.115316 |
0.732 |
|
| 2007 |
Seminario JM, Herrera C. Transfer of signatures from the vibrational spectrum of benzene to a silicon complex Physical Review a - Atomic, Molecular, and Optical Physics. 75. DOI: 10.1103/Physreva.75.063202 |
0.361 |
|
| 2007 |
Sotelo JC, Yan L, Wang M, Seminario JM. Field-induced conformational changes in bimetallic oligoaniline junctions Physical Review A. 75. DOI: 10.1103/Physreva.75.022511 |
0.35 |
|
| 2007 |
Yan L, Bautista EJ, Seminario JM. Ab initioanalysis of electron currents through benzene, naphthalene, and anthracene nanojunctions Nanotechnology. 18: 485701. DOI: 10.1088/0957-4484/18/48/485701 |
0.401 |
|
| 2007 |
Bautista EJ, Yan L, Seminario JM. Ab Initio Analysis of Electron Transport in Oligoglycines The Journal of Physical Chemistry C. 111: 14552-14559. DOI: 10.1021/Jp0749930 |
0.414 |
|
| 2007 |
Miao L, Seminario JM. Molecular dynamics simulations of the vibrational signature transfer from a glycine peptide chain to nanosized gold clusters Journal of Physical Chemistry C. 111: 8366-8371. DOI: 10.1021/Jp068797P |
0.378 |
|
| 2007 |
Ma Y, Seminario JM. Chapter 4 Analysis of programmable molecular electronic systems Theoretical and Computational Chemistry. 17: 96-140. DOI: 10.1016/S1380-7323(07)80022-7 |
0.766 |
|
| 2007 |
Agapito LA, Seminario JM. Chapter 1 Metal—molecule—semiconductor junctions:An ab initio analysis Theoretical and Computational Chemistry. 17: 1-54. DOI: 10.1016/S1380-7323(07)80019-7 |
0.755 |
|
| 2007 |
Bautista EJ, Seminario JM. Harmonic force field for glycine oligopeptides International Journal of Quantum Chemistry. 108: 180-188. DOI: 10.1002/Qua.21413 |
0.305 |
|
| 2006 |
Seminario JM, Saenz LR. Intensity enhancement of the vibrational spectrum of oxygen when attached to a platinum nanocluster. The Journal of Chemical Physics. 125: 174302. PMID 17100434 DOI: 10.1063/1.2352754 |
0.348 |
|
| 2006 |
Rangel NL, Seminario JM. Molecular electrostatic potential devices on graphite and silicon surfaces. The Journal of Physical Chemistry. A. 110: 12298-302. PMID 17078628 DOI: 10.1021/Jp064766I |
0.772 |
|
| 2006 |
Saenz LR, Balbuena PB, Seminario JM. Platinum testbeds: interaction with oxygen. The Journal of Physical Chemistry. A. 110: 11968-74. PMID 17064185 DOI: 10.1021/Jp064691I |
0.362 |
|
| 2006 |
Ma Y, Seminario JM. Transient behavior at the nanoscale. The Journal of Chemical Physics. 124: 171102. PMID 16689560 DOI: 10.1063/1.2198541 |
0.74 |
|
| 2006 |
Ma Y, Seminario JM. Atomistic nature of transient and steady-state responses. The Journal of Physical Chemistry. B. 110: 9708-12. PMID 16686522 DOI: 10.1021/Jp060875L |
0.756 |
|
| 2006 |
Yan L, Ma Y, Seminario JM. Encoding information using molecular vibronics. Journal of Nanoscience and Nanotechnology. 6: 675-84. PMID 16573120 DOI: 10.1166/Jnn.2006.087 |
0.755 |
|
| 2006 |
Yan L, Balbuena PB, Seminario JM. Perfluorobutane sulfonic acid hydration and interactions with O2 adsorbed on Pt3. The Journal of Physical Chemistry. A. 110: 4574-81. PMID 16571065 DOI: 10.1021/Jp056748R |
0.301 |
|
| 2006 |
Agapito LA, Maffei MG, Salazar PF, Seminario JM. Performance of multiplicity-based energy correctors for molecules containing second-row elements. The Journal of Physical Chemistry. A. 110: 4260-5. PMID 16553379 DOI: 10.1021/Jp057235N |
0.734 |
|
| 2006 |
Seminario JM, Maffei MG, Agapito LA, Salazar PF. Energy correctors for accurate prediction of molecular energies. The Journal of Physical Chemistry. A. 110: 1060-4. PMID 16420008 DOI: 10.1021/Jp055460Z |
0.733 |
|
| 2006 |
Zhao P, Woolard D, Seminario JM, Trew R. Mixed-valence transition metal complex based integral architecture for molecular computing (I): Attachment of linker molecule to silicon (100) - 2×1 surface International Journal of High Speed Electronics and Systems. 16: 705-712. DOI: 10.1142/S0129156406003953 |
0.342 |
|
| 2006 |
Yan L, Ma Y, Seminario JM. Terahertz Signal Transmission In Molecular Systems International Journal of High Speed Electronics and Systems. 16: 669-675. DOI: 10.1142/S0129156406003928 |
0.748 |
|
| 2006 |
Seminario JM, Yan L, Ma Y. Encoding and Transport of Information in Molecular and Biomolecular Systems Ieee Transactions On Nanotechnology. 5: 436-440. DOI: 10.1109/Tnano.2006.880905 |
0.334 |
|
| 2006 |
Seminario JM, Ma Y, Tarigopula V. The Nanocell: A Chemically Assembled Molecular Electronic Circuit Ieee Sensors Journal. 6: 1614-1626. DOI: 10.1109/Jsen.2006.884163 |
0.37 |
|
| 2006 |
Seminario JM, Yan L. Cascade configuration of logical gates processing information encoded in molecular potentials International Journal of Quantum Chemistry. 107: 754-761. DOI: 10.1002/Qua.21173 |
0.306 |
|
| 2006 |
Yan L, Seminario JM. Electron transport in Nano-Gold-Silicon interfaces International Journal of Quantum Chemistry. 107: 440-450. DOI: 10.1002/Qua.21074 |
0.368 |
|
| 2006 |
Yan L, Seminario JM. Moletronics modeling toward molecular potentials International Journal of Quantum Chemistry. 106: 1964-1969. DOI: 10.1002/Qua.20949 |
0.357 |
|
| 2005 |
Yan L, Seminario JM. Electronic structure and electron transport characteristics of a cobalt complex. The Journal of Physical Chemistry. A. 109: 6628-33. PMID 16834014 DOI: 10.1021/Jp052798K |
0.37 |
|
| 2005 |
Seminario JM, Yan L, Ma Y. Transmission of vibronic signals in molecular circuits. The Journal of Physical Chemistry. A. 109: 9712-5. PMID 16833283 DOI: 10.1021/Jp054995P |
0.769 |
|
| 2005 |
Seminario JM, Derosa PA, Bozard BH, Chagarlamudi K. Vibrational study of a molecular device using molecular dynamics simulations. Journal of Nanoscience and Nanotechnology. 5: 484-95. PMID 15913260 DOI: 10.1166/Jnn.2005.044 |
0.368 |
|
| 2005 |
Seminario JM. Molecular electronics: approaching reality. Nature Materials. 4: 111-3. PMID 15689945 DOI: 10.1038/Nmat1313 |
0.342 |
|
| 2005 |
Seminario JM, Agapito LA, Yan L, Balbuena PB. Density functional theory study of adsorption of OOH on Pt-based bimetallic clusters alloyed with Cr, Co, and Ni Chemical Physics Letters. 410: 275-281. DOI: 10.1016/J.Cplett.2005.05.077 |
0.707 |
|
| 2005 |
Seminario JM, Yan L. Ab initio analysis of electron currents in thioalkanes International Journal of Quantum Chemistry. 102: 711-723. DOI: 10.1002/Qua.20384 |
0.388 |
|
| 2004 |
Seminario JM, Ma Y, Agapito LA, Yan L, Araujo RA, Bingi S, Vadlamani NS, Chagarlamudi K, Sudarshan TS, Myrick ML, Colavita PE, Franzon PD, Nackashi DP, Cheng L, Yao Y, et al. Clustering effects on discontinuous gold film NanoCells. Journal of Nanoscience and Nanotechnology. 4: 907-17. PMID 15570981 DOI: 10.1166/Jnn.2004.104 |
0.769 |
|
| 2004 |
Seminario JM, Derosa PA, Cordova LE, Bozard BH. A Molecular Device Operating at Terahertz Frequencies: Theoretical Simulations Ieee Transactions On Nanotechnology. 3: 215-218. DOI: 10.1109/Tnano.2004.824012 |
0.378 |
|
| 2004 |
Balbuena PB, Altomare D, Vadlamani N, Bingi S, Agapito LA, Seminario JM. Adsorption of O, OH, and H2O on Pt-Based Bimetallic Clusters Alloyed with Co, Cr, and Ni The Journal of Physical Chemistry A. 108: 6378-6384. DOI: 10.1021/Jp0489572 |
0.702 |
|
| 2004 |
Seminario JM, Cordova LE. Theoretical interpretation of intrinsic line widths observed in inelastic electron tunneling scattering experiments Journal of Physical Chemistry A. 108: 5142-5144. DOI: 10.1021/Jp048311+ |
0.317 |
|
| 2004 |
Seminario JM, Cruz CDL, Derosa PA, Yan L. Nanometer-Size Conducting and Insulating Molecular Devices Journal of Physical Chemistry B. 108: 17879-17885. DOI: 10.1021/Jp046554W |
0.347 |
|
| 2004 |
Seminario JM, Araujo RA, Yan L. Negative differential resistance in metallic and semiconducting clusters Journal of Physical Chemistry B. 108: 6915-6918. DOI: 10.1021/Jp037781L |
0.349 |
|
| 2003 |
Derosa PA, Guda S, Seminario JM. A programmable molecular diode driven by charge-induced conformational changes. Journal of the American Chemical Society. 125: 14240-1. PMID 14624548 DOI: 10.1021/Ja035071N |
0.327 |
|
| 2003 |
Balbuena PB, Altomare D, Agapito L, Seminario JM. Theoretical analysis of oxygen adsorption on Pt-based clusters alloyed with Co, Ni, or Cr embedded in a Pt matrix Journal of Physical Chemistry B. 107: 13671-13680. DOI: 10.1021/Jp035729J |
0.72 |
|
| 2002 |
Seminario JM, Derosa PA, Bastos JL. Theoretical interpretation of switching in experiments with single molecules. Journal of the American Chemical Society. 124: 10266-7. PMID 12197714 DOI: 10.1021/Ja0176090 |
0.345 |
|
| 2002 |
Seminario JM, Zacarias AG, Derosa PA. Analysis of a dinitro-based molecular device The Journal of Chemical Physics. 116: 1671-1683. DOI: 10.1063/1.1429236 |
0.358 |
|
| 2001 |
Seminario JM, Cruz CEDL, Derosa PA. A theoretical analysis of metal-molecule contacts. Journal of the American Chemical Society. 123: 5616-5617. PMID 11389661 DOI: 10.1021/Ja015661Q |
0.305 |
|
| 2001 |
Derosa PA, Seminario JM, Balbuena PB. Properties of small bimetallic Ni-Cu clusters Journal of Physical Chemistry A. 105: 7917-7925. DOI: 10.1021/Jp0104637 |
0.314 |
|
| 2001 |
Seminario JM, Zacarias AG, Derosa PA. Theoretical Analysis of Complementary Molecular Memory Devices The Journal of Physical Chemistry A. 105: 791-795. DOI: 10.1021/Jp003283Q |
0.366 |
|
| 2001 |
Derosa PA, Seminario JM. Electron Transport through Single Molecules: Scattering Treatment Using Density Functional and Green Function Theories The Journal of Physical Chemistry B. 105: 471-481. DOI: 10.1021/Jp003033+ |
0.399 |
|
| 2000 |
Price DW, Dirk SM, Rawlett AM, Chen J, Wang W, Reed MA, Zacarias AG, Seminario JM, Tour JM. Electrochemical Testing of Potential Molecular Devices Mrs Proceedings. 660. DOI: 10.1557/Proc-660-Jj9.41/D7.4 |
0.342 |
|
| 2000 |
Harrison BC, Seminario JM, Bunz UHF, Myrick ML. Lowest Electronic Excited States of Poly(para-cyclobutadienylenecyclopentadienylcobalt)butadiynylene The Journal of Physical Chemistry A. 104: 5937-5941. DOI: 10.1021/Jp9930200 |
0.314 |
|
| 2000 |
Seminario JM, Zacarias AG, Tour JM. Theoretical Study of a Molecular Resonant Tunneling Diode Journal of the American Chemical Society. 122: 3015-3020. DOI: 10.1021/Ja992936H |
0.406 |
|
| 1999 |
Seminario JM, Zacarias AG, Tour JM. Molecular Current−Voltage Characteristics The Journal of Physical Chemistry A. 103: 7883-7887. DOI: 10.1021/Jp991570S |
0.371 |
|
| 1999 |
Balbuena PB, Derosa PA, Seminario JM. Density Functional Theory Study of Copper Clusters Journal of Physical Chemistry B. 103: 2830-2840. DOI: 10.1021/Jp982775O |
0.357 |
|
| 1999 |
Seminario JM, Zacarias AG, Tour JM. Molecular Alligator Clips for Single Molecule Electronics. Studies of Group 16 and Isonitriles Interfaced with Au Contacts Journal of the American Chemical Society. 121: 411-416. DOI: 10.1021/Ja982234C |
0.38 |
|
| 1999 |
Seminario JM. Chapter 6 - Ab initio and DFT for the strength of classical molecular dynamics Theoretical and Computational Chemistry. 7: 187-229. DOI: 10.1016/S1380-7323(99)80039-9 |
0.319 |
|
| 1998 |
SEMINARIO JM, TOUR JM. 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. 852: 68-94. DOI: 10.1111/J.1749-6632.1998.Tb09865.X |
0.363 |
|
| 1998 |
Tour JM, Kozaki M, Seminario JM. Molecular Scale Electronics: A Synthetic/Computational Approach to Digital Computing Journal of the American Chemical Society. 120: 8486-8493. DOI: 10.1021/Ja9808090 |
0.357 |
|
| 1998 |
Seminario JM, Zacarias AG, Tour JM. Theoretical Interpretation of Conductivity Measurements of a Thiotolane Sandwich. A Molecular Scale Electronic Controller Journal of the American Chemical Society. 120: 3970-3974. DOI: 10.1021/Ja973639K |
0.4 |
|
| 1998 |
Boudreaux EA, Seminario JM. SCMEH-MO calculations on lanthanide systems V. A comparison of DFT and SCMEH-MO methods on Nd(CO)6 Journal of Molecular Structure: Theochem. 425: 25-28. DOI: 10.1016/S0166-1280(97)00131-0 |
0.34 |
|
| 1996 |
Seminario JM, Politzer P, Soscun M. HJ, Zacar�as AG, Castro M. Reaction energetics of tetrahedrane and other hydrocarbons: Ab initio and density functional treatments International Journal of Quantum Chemistry. 60: 1351-1360. DOI: 10.1002/(Sici)1097-461X(1996)60:7<1351::Aid-Qua17>3.0.Co;2-7 |
0.305 |
|
| 1995 |
Seminario JM, Concha MC, Politzer P. A density functional/molecular dynamics study of the structure of liquid nitromethane The Journal of Chemical Physics. 102: 8281-8282. DOI: 10.1063/1.468960 |
0.346 |
|
| 1995 |
Balbuena PB, Seminario JM. Density functional theory: Further applications Theoretical and Computational Chemistry. 2: 383-401. DOI: 10.1016/S1380-7323(05)80042-1 |
0.329 |
|
| 1995 |
Politzer P, Seminario JM, Grice ME. Density functional studies of decomposition processes of energetic molecules Theoretical and Computational Chemistry. 2: 371-382. DOI: 10.1016/S1380-7323(05)80041-X |
0.355 |
|
| 1995 |
Seminario JM. An introduction to density functional theory in chemistry Theoretical and Computational Chemistry. 2: 1-27. DOI: 10.1016/S1380-7323(05)80031-7 |
0.311 |
|
| 1995 |
Seminario JM, Concha MC, Politzer P. Molecular dynamics simulation of liquid nitromethane shocked to 143 kbar International Journal of Quantum Chemistry. 56: 621-625. DOI: 10.1002/Qua.560560867 |
0.327 |
|
| 1994 |
Seminario JM. A study of small systems containing H and O atoms using nonlocal functionals: comparisons withab initio and experiment International Journal of Quantum Chemistry. 52: 655-666. DOI: 10.1002/Qua.560520858 |
0.314 |
|
| 1994 |
Murray JS, Seminario JM, Politzer P. Does antiaromaticity imply net destabilization? International Journal of Quantum Chemistry. 49: 575-579. DOI: 10.1002/Qua.560490503 |
0.359 |
|
| 1993 |
Politzer P, Grice ME, Murray JS, Seminario JM. Anomalous stabilizing and destabilizing effects in some cyclic π-electron systems Canadian Journal of Chemistry. 71: 1123-1127. DOI: 10.1139/V93-148 |
0.328 |
|
| 1993 |
Seminario JM. Energetics using DFT: comparions to precise ab initio and experiment Chemical Physics Letters. 206: 547-554. DOI: 10.1016/0009-2614(93)80181-N |
0.316 |
|
| 1993 |
Politzer P, Seminario JM, Concha MC, Murray JS. Some applications of local density functional theory to the calculation of reaction energetics Theoretica Chimica Acta. 85: 127-136. DOI: 10.1007/Bf01374583 |
0.346 |
|
| 1992 |
Politzer P, Murray JS, Seminario JM, Miller RS. Computational analysis of the dinitramine and chlorine derivatives of benzene and s-tetrazine Journal of Molecular Structure: Theochem. 262: 155-170. DOI: 10.1016/0166-1280(92)85106-U |
0.338 |
|
| 1992 |
Seminario JM, Politzer P. Gaussian-2 and density functional studies of H2N?NO2 dissociation, inversion, and isomerization International Journal of Quantum Chemistry. 44: 497-504. DOI: 10.1002/Qua.560440845 |
0.303 |
|
| 1992 |
Murray JS, Seminario JM, Concha MC, Politzer P. An analysis of molecular electrostatic potentials obtained by a local density functional approach International Journal of Quantum Chemistry. 44: 113-122. DOI: 10.1002/Qua.560440204 |
0.351 |
|
| 1992 |
Habibollahzadeh D, Murray JS, Grodzicki M, Seminario JM, Politzer P. C?H Bond dissociation of acetylene: Local density functional calculations International Journal of Quantum Chemistry. 42: 267-272. DOI: 10.1002/Qua.560420203 |
0.312 |
|
| 1991 |
Murray JS, Concha M, Seminario JM, Politzer P. 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: 1601-1605. DOI: 10.1021/J100157A018 |
0.324 |
|
| 1991 |
Seminario JM, Concha MC, Politzer P. Calculation of molecular geometries and energies by a local density functional approach International Journal of Quantum Chemistry. 40: 249-259. DOI: 10.1002/Qua.560400825 |
0.357 |
|
| 1990 |
Murray JS, Redfern PC, Seminario JM, Politzer P. Anomalous energy effects in some aliphatic and alicyclic aza systems and their nitro derivatives The Journal of Physical Chemistry. 94: 2320-2323. DOI: 10.1021/J100369A024 |
0.334 |
|
| 1990 |
Grodzicki M, Seminario JM, Politzer P. 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: 359-367. DOI: 10.1007/Bf01374527 |
0.308 |
|
| 1990 |
Politzer P, Seminario JM. Calculated structures, relative energies and electrostatic potentials of some tetraaza cyclic systems Structural Chemistry. 1: 325-332. DOI: 10.1007/Bf01374479 |
0.362 |
|
| 1990 |
Sen KD, Seminario JM. Isoelectronic changes in energy of quark atoms and molecules via the Levy equation Theoretica Chimica Acta. 77: 57-60. DOI: 10.1007/Bf01114652 |
0.331 |
|
| 1990 |
Murray JS, Seminario JM, Politzer P, Sjoberg P. Average local ionization energies computed on the surfaces of some strained molecules International Journal of Quantum Chemistry. 38: 645-653. DOI: 10.1002/Qua.560382462 |
0.336 |
|
| 1989 |
Sen KD, Seminario JM, Politzer P. Electronegativities and isoelectronic energy and electronegativity differences for monatomic systems with nonintegral nuclear charges: Local-spin-density-functional calculations. Physical Review. A. 40: 2260-2264. PMID 9902398 DOI: 10.1103/Physreva.40.2260 |
0.309 |
|
| 1989 |
Sen KD, Seminario JM, Politzer P. Z‐transition state calculations of energy changes and electrostatic potentials in isoelectronic atoms and molecules The Journal of Chemical Physics. 90: 4373-4378. DOI: 10.1063/1.456623 |
0.359 |
|
| 1989 |
Politzer P, Seminario JM. Computational analysis of the structures, bond properties, and electrostatic potentials of some nitrotetrahedranes and nitroazatetrahedranes The Journal of Physical Chemistry. 93: 4742-4745. DOI: 10.1021/J100349A013 |
0.319 |
|
| 1989 |
Seminario JM, Politzer P. Analysis of different computational treatments of highly strained molecules Chemical Physics Letters. 159: 27-31. DOI: 10.1016/S0009-2614(89)87447-0 |
0.311 |
|
| 1989 |
Murry JS, Seminario JM, Politzer P. A computational study of the structures and electrostatic potentials of some azines and nitroazines Journal of Molecular Structure: Theochem. 187: 95-108. DOI: 10.1016/0166-1280(89)85152-8 |
0.309 |
|
| 1989 |
Politzer P, Seminario JM, Bolduc PR. A proposed interpretation of the destabilizing effect of hydroxyl groups on nitroaromatic molecules Chemical Physics Letters. 158: 463-469. DOI: 10.1016/0009-2614(89)87371-3 |
0.309 |
|
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