Perla B. Balbuena - Publications

Affiliations: 
Materials Science and Engineering Texas A & M University, College Station, TX, United States 
Area:
Materials Science Engineering, Chemical Engineering, Nanotechnology

218 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2019 Ospina-Acevedo FA, Perez Beltran S, Balbuena PB. Mechanisms of alumina growth via atomic layer deposition on nickel oxide and metallic nickel surfaces. Physical Chemistry Chemical Physics : Pccp. 21: 24543-24553. PMID 31663578 DOI: 10.1039/c9cp05688b  0.4
2019 Hao F, Liu Z, Balbuena PB, Mukherjee PP. Mesoscale Elucidation of Self-Discharge Induced Performance Decay in Lithium-Sulfur Batteries. Acs Applied Materials & Interfaces. PMID 30892866 DOI: 10.1021/acsami.9b02282  0.52
2018 Rao R, Pint CL, Islam AE, Weatherup RS, Hofmann S, Meshot ER, Wu F, Zhou C, Dee N, Amama PB, Carpena-Nuñez J, Shi W, Plata DL, Penev ES, Yakobson BI, ... Balbuena PB, et al. Carbon Nanotubes and Related Nanomaterials: Critical Advances and Challenges for Synthesis toward Mainstream Commercial Applications. Acs Nano. PMID 30516055 DOI: 10.1021/acsnano.8b06511  0.48
2018 Han J, Balbuena PB. First-principles calculations of oxidation potentials of electrolytes in lithium-sulfur batteries and their variations with changes in environment. Physical Chemistry Chemical Physics : Pccp. PMID 29964286 DOI: 10.1039/c8cp02912a  1
2018 Liu Z, Deng H, Hu W, Gao F, Zhang S, Balbuena PB, Mukherjee PP. Revealing reaction mechanisms of nanoconfined LiS: implications for lithium-sulfur batteries. Physical Chemistry Chemical Physics : Pccp. PMID 29683168 DOI: 10.1039/c8cp01462k  0.52
2018 Perez Beltran S, Balbuena PB. Formation of Multilayer Graphene Domains with Strong Sulfur-Carbon Interaction and Enhanced Sulfur Reduction Zones for Lithium-Sulfur Battery Cathodes. Chemsuschem. PMID 29432670 DOI: 10.1002/cssc.201702446  0.4
2017 Lin PA, Gomez-Ballesteros JL, Burgos JC, Balbuena PB, Natarajan B, Sharma R. Direct evidence of atomic-scale structural fluctuations in catalyst nanoparticles. Journal of Catalysis. 349: 149-155. PMID 28740274 DOI: 10.1016/j.jcat.2017.03.009  0.44
2017 Gomez-Ballesteros JL, Balbuena PB. Structure of Supported and Unsupported Catalytic Rh Nanoparticles: Effects on Nucleation of Single-Walled Carbon Nanotubes. Langmuir : the Acs Journal of Surfaces and Colloids. PMID 28709379 DOI: 10.1021/acs.langmuir.7b01513  0.4
2017 Gomez-Ballesteros JL, Balbuena PB. Reduction of Electrolyte Components on a Coated Si Anode of Lithium-Ion Batteries. The Journal of Physical Chemistry Letters. PMID 28686447 DOI: 10.1021/acs.jpclett.7b01183  0.4
2017 Yu J, Xie LH, Li JR, Ma Y, Seminario JM, Balbuena PB. CO2 Capture and Separations Using MOFs: Computational and Experimental Studies. Chemical Reviews. PMID 28394578 DOI: 10.1021/acs.chemrev.6b00626  1
2017 Soto FA, Yan P, Engelhard MH, Marzouk A, Wang C, Xu G, Chen Z, Amine K, Liu J, Sprenkle VL, El-Mellouhi F, Balbuena PB, Li X. Tuning the Solid Electrolyte Interphase for Selective Li- and Na-Ion Storage in Hard Carbon. Advanced Materials (Deerfield Beach, Fla.). PMID 28266753 DOI: 10.1002/adma.201606860  0.36
2017 Liu Z, Balbuena PB, Mukherjee PP. Revealing Charge Transport Mechanisms in Li2S2 for Li-Sulfur Batteries. The Journal of Physical Chemistry Letters. PMID 28264563 DOI: 10.1021/acs.jpclett.6b03063  0.52
2017 Sharifi-Asl S, Soto FA, Nie A, Yuan Y, Asayesh-Ardakani H, Foroozan T, Yurkiv V, Song B, Mashayek F, Klie RF, Amine K, Lu J, Balbuena PB, Shahbazian-Yassar R. Facet-Dependent Thermal Instability in LiCoO2. Nano Letters. PMID 28230376 DOI: 10.1021/acs.nanolett.6b04502  0.36
2017 Chen Q, Ma Y, Song WC, Chang Z, Li JR, Zhang J, Sun HW, Balbuena PB, Bu XH. Why Porous Materials Have Selective Adsorptions: A Rational Aspect from Electrodynamics. Inorganic Chemistry. PMID 28199096 DOI: 10.1021/acs.inorgchem.6b02746  0.92
2016 Liu Z, Bertolini S, Balbuena PB, Mukherjee PP. Li2S Film Formation on Lithium Anode Surface of Li-S batteries. Acs Applied Materials & Interfaces. PMID 26836249 DOI: 10.1021/acsami.5b11803  1
2016 Liu Z, Balbuena PB, Mukherjee PP. Evaluating silicene as a potential cathode host to immobilize polysulfides in lithium–sulfur batteries Journal of Coordination Chemistry. 69: 2090-2105. DOI: 10.1080/00958972.2016.1184265  1
2016 Ramos-Sanchez G, Chen G, Harutyunyan AR, Balbuena PB. Theoretical and experimental investigations of the Li storage capacity in single-walled carbon nanotube bundles Rsc Advances. 6: 27260-27266. DOI: 10.1039/c5ra27225d  1
2016 Praserthdam S, Balbuena PB. Effects of oxygen coverage, catalyst size, and core composition on Pt-alloy core-shell nanoparticles for oxygen reduction reaction Catalysis Science and Technology. 6: 5168-5177. DOI: 10.1039/c5cy02287h  1
2016 Yu J, Wu Y, Balbuena PB. Response of Metal Sites toward Water Effects on Postcombustion CO2 Capture in Metal-Organic Frameworks Acs Sustainable Chemistry and Engineering. 4: 2387-2394. DOI: 10.1021/acssuschemeng.6b00080  1
2016 Perez-Beltran S, Balbuena PB, Ramírez-Caballero GE. Surface Structure and Acidity Properties of Mesoporous Silica SBA-15 Modified with Aluminum and Titanium: First-Principles Calculations Journal of Physical Chemistry C. 120: 18105-18114. DOI: 10.1021/acs.jpcc.6b05630  1
2016 Kamphaus EP, Balbuena PB. Long-Chain Polysulfide Retention at the Cathode of Li-S Batteries Journal of Physical Chemistry C. 120: 4296-4305. DOI: 10.1021/acs.jpcc.5b12538  1
2016 Leung K, Soto F, Hankins K, Balbuena PB, Harrison KL. Stability of Solid Electrolyte Interphase Components on Lithium Metal and Reactive Anode Material Surfaces Journal of Physical Chemistry C. 120: 6302-6313. DOI: 10.1021/acs.jpcc.5b11719  1
2016 Marzouk A, Balbuena PB, El-Mellouhi F. Open Framework Allotropes of Silicon: Potential Anode Materials for Na and Li-ion Batteries Electrochimica Acta. 207: 301-307. DOI: 10.1016/j.electacta.2016.04.118  1
2015 Gomez-Ballesteros JL, Burgos JC, Lin PA, Sharma R, Balbuena PB. Nanocatalyst shape and composition during nucleation of single-walled carbon nanotubes. Rsc Advances. 5: 106377-106386. PMID 26900454 DOI: 10.1039/C5RA21877B  1
2015 Gomez-Ballesteros JL, Balbuena PB. Structure and dynamics of metallic and carburized catalytic Ni nanoparticles: effects on growth of single-walled carbon nanotubes. Physical Chemistry Chemical Physics : Pccp. 17: 15056-64. PMID 25989515 DOI: 10.1039/c5cp00835b  1
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  1
2015 Liu Z, Hubble D, Balbuena PB, Mukherjee PP. Adsorption of insoluble polysulfides Li2S(x) (x = 1, 2) on Li2S surfaces. Physical Chemistry Chemical Physics : Pccp. 17: 9032-9. PMID 25752296 DOI: 10.1039/c4cp06118g  1
2015 Yu J, Balbuena PB. How impurities affect CO2 capture in metal-organic frameworks modified with different functional groups Acs Sustainable Chemistry and Engineering. 3: 117-124. DOI: 10.1021/sc500607y  1
2015 Martinez De La Hoz JM, Balbuena PB. Small-Molecule Activation Driven by Confinement Effects Acs Catalysis. 5: 215-224. DOI: 10.1021/cs5013798  1
2015 Camacho-Forero LE, Smith TW, Bertolini S, Balbuena PB. Reactivity at the Lithium-Metal Anode Surface of Lithium-Sulfur Batteries Journal of Physical Chemistry C. 119: 26828-26839. DOI: 10.1021/acs.jpcc.5b08254  1
2015 Perez-Beltran S, Ramírez-Caballero GE, Balbuena PB. First-Principles Calculations of Lithiation of a Hydroxylated Surface of Amorphous Silicon Dioxide Journal of Physical Chemistry C. 119: 16424-16431. DOI: 10.1021/acs.jpcc.5b02992  1
2015 Martinez De La Hoz JM, Soto FA, Balbuena PB. Effect of the electrolyte composition on SEI reactions at Si anodes of Li Ion batteries Journal of Physical Chemistry C. 119: 7060-7068. DOI: 10.1021/acs.jpcc.5b01228  1
2014 Picher M, Lin PA, Gomez-Ballesteros JL, Balbuena PB, Sharma R. Nucleation of graphene and its conversion to single-walled carbon nanotubes. Nano Letters. 14: 6104-8. PMID 25329750 DOI: 10.1021/nl501977b  1
2014 Javier A, Li D, Cruz J, Binamira-Soriaga E, Balbuena PB, Soriaga MP. C-H activation and metalation at electrode surfaces: 2,3-dimethyl-1,4-dihydroxybenzene on Pd(pc) and Pd(111) studied by TLE, HREELS and DFT. Dalton Transactions (Cambridge, England : 2003). 43: 14798-805. PMID 25162298 DOI: 10.1039/c4dt02137a  1
2014 Burgos JC, Balbuena PB. Engineering preferential adsorption of single-walled carbon nanotubes on functionalized ST-cut surfaces of quartz. Acs Applied Materials & Interfaces. 6: 12665-73. PMID 25026376 DOI: 10.1021/am5026566  1
2014 Martínez de la Hoz JM, Balbuena PB. Reduction mechanisms of additives on Si anodes of Li-ion batteries. Physical Chemistry Chemical Physics : Pccp. 16: 17091-8. PMID 25005133 DOI: 10.1039/c4cp01948b  1
2014 Weidner JW, Balbuena PB, Weber AZ, Meyers JP, Subramanian V. Mathematical modeling of electrochemical systems at multiple scales Journal of the Electrochemical Society. 161: Y9. DOI: 10.1149/2.038408jes  1
2014 Ma Y, Balbuena PB. DFT study of reduction mechanisms of ethylene carbonate and fluoroethylene carbonate on Li+-adsorbed si clusters Journal of the Electrochemical Society. 161. DOI: 10.1149/2.014408jes  1
2014 Balbuena PB. Electrolyte materials - Issues and challenges Aip Conference Proceedings. 1597: 82-97. DOI: 10.1063/1.4878481  1
2014 Ramos-Sanchez G, Callejas-Tovar A, Scanlon LG, Balbuena PB. DFT analysis of Li intercalation mechanisms in the Fe-phthalocyanine cathode of Li-ion batteries Physical Chemistry Chemical Physics. 16: 743-752. DOI: 10.1039/c3cp53161a  1
2014 Burgos JC, Jones E, Balbuena PB. Dynamics of topological defects in single-walled carbon nanotubes during catalytic growth Journal of Physical Chemistry C. 118: 4808-4817. DOI: 10.1021/jp412708h  1
2014 Mera HA, Gomez-Ballesteros JL, Balbuena PB. Structure and dynamics of carbon dioxide, nitrogen, water, and their mixtures in metal organic frameworks Journal of Chemical and Engineering Data. 59: 2973-2981. DOI: 10.1021/je500100f  1
2014 González-Huerta RG, Ramos-Sánchez G, Balbuena PB. Oxygen evolution in Co-doped RuO2 and IrO2: Experimental and theoretical insights to diminish electrolysis overpotential Journal of Power Sources. 268: 69-76. DOI: 10.1016/j.jpowsour.2014.06.029  1
2014 Ramos-Sánchez G, Balbuena PB. CO adsorption on Pt clusters supported on graphite Journal of Electroanalytical Chemistry. 716: 23-30. DOI: 10.1016/j.jelechem.2013.09.025  1
2013 Martinez de la Hoz JM, Leung K, Balbuena PB. Reduction mechanisms of ethylene carbonate on si anodes of lithium-ion batteries: effects of degree of lithiation and nature of exposed surface. Acs Applied Materials & Interfaces. 5: 13457-65. PMID 24224826 DOI: 10.1021/am404365r  1
2013 Jeon JW, Ma Y, Mike JF, Shao L, Balbuena PB, Lutkenhaus JL. Oxidatively stable polyaniline:polyacid electrodes for electrochemical energy storage. Physical Chemistry Chemical Physics : Pccp. 15: 9654-62. PMID 23666075 DOI: 10.1039/c3cp51620b  1
2013 Li JR, Yu J, Lu W, Sun LB, Sculley J, Balbuena PB, Zhou HC. Porous materials with pre-designed single-molecule traps for CO₂ selective adsorption. Nature Communications. 4: 1538. PMID 23443566 DOI: 10.1038/ncomms2552  1
2013 Martínez de la Hoz JM, Balbuena PB. Local surface structure effect on reactivity of molecules confined between metallic surfaces. Physical Chemistry Chemical Physics : Pccp. 15: 1647-54. PMID 23247727 DOI: 10.1039/c2cp43517a  1
2013 Martínez de la Hoz JM, Balbuena PB. Vibrational spectra of an RDX film over an aluminum substrate from molecular dynamics simulations and density functional theory. Journal of Molecular Modeling. 19: 2773-8. PMID 23086462 DOI: 10.1007/s00894-012-1623-9  1
2013 Ramos-Sanchez G, Balbuena PB. Interactions of platinum clusters with a graphite substrate Physical Chemistry Chemical Physics. 15: 11950-11959. DOI: 10.1039/c3cp51791h  1
2013 Martinez De La Hoz JM, Ramirez-Caballero GE, Balbuena PB. Characterization of electronic states inside metallic nanopores Journal of Physical Chemistry C. 117: 18406-18413. DOI: 10.1021/jp404288f  1
2013 Gómez-Gualdrón DA, Beetge JM, Burgos JC, Balbuena PB. Effects of precursor type on the CVD growth of single-walled carbon nanotubes Journal of Physical Chemistry C. 117: 10397-10409. DOI: 10.1021/jp3125236  1
2013 Gómez-Gualdrón DA, Beetge JM, Balbuena PB. Characterization of metal nanocatalyst state and morphology during simulated single-walled carbon nanotube growth Journal of Physical Chemistry C. 117: 12061-12070. DOI: 10.1021/jp312520v  1
2013 Burgos JC, Balbuena PB. Preferential adsorption of zigzag single-walled carbon nanotubes on the ST-cut surface of quartz Journal of Physical Chemistry C. 117: 4639-4646. DOI: 10.1021/jp311771s  1
2013 Yu J, Balbuena PB. Water effects on postcombustion Co2 capture in Mg-MOF-74 Journal of Physical Chemistry C. 117: 3383-3388. DOI: 10.1021/jp311118x  1
2013 Cabrales-Navarro FA, Gómez-Ballesteros JL, Balbuena PB. Molecular dynamics simulations of metal-organic frameworks as membranes for gas mixtures separation Journal of Membrane Science. 428: 241-250. DOI: 10.1016/j.memsci.2012.10.058  1
2013 Gómez-Gualdrón DA, Balbuena PB. Characterization of carbon atomistic pathways during single-walled carbon nanotube growth on supported metal nanoparticles Carbon. 57: 298-309. DOI: 10.1016/j.carbon.2013.01.077  1
2013 Callejas-Tovar R, Balbuena PB. Understanding activity and durability of Core/Shell nanocatalysts for fuel cells Lecture Notes in Energy. 9: 589-611. DOI: 10.1007/978-1-4471-4911-8_20  1
2012 Ramírez-Caballero G, Martínez de la Hoz JM, Balbuena PB. p-n Junction at the Interface between Metallic Systems. The Journal of Physical Chemistry Letters. 3: 818-25. PMID 26286403 DOI: 10.1021/jz300111c  1
2012 Cui P, Ma YG, Li HH, Zhao B, Li JR, Cheng P, Balbuena PB, Zhou HC. Multipoint interactions enhanced CO2 uptake: a zeolite-like zinc-tetrazole framework with 24-nuclear zinc cages. Journal of the American Chemical Society. 134: 18892-5. PMID 23113600 DOI: 10.1021/ja3063138  0.92
2012 Wriedt M, Sculley JP, Yakovenko AA, Ma Y, Halder GJ, Balbuena PB, Zhou HC. Low-energy selective capture of carbon dioxide by a pre-designed elastic single-molecule trap. Angewandte Chemie (International Ed. in English). 51: 9804-8. PMID 22945893 DOI: 10.1002/anie.201202992  0.92
2012 Park J, Li JR, Chen YP, Yu J, Yakovenko AA, Wang ZU, Sun LB, Balbuena PB, Zhou HC. A versatile metal-organic framework for carbon dioxide capture and cooperative catalysis. Chemical Communications (Cambridge, England). 48: 9995-7. PMID 22935998 DOI: 10.1039/c2cc34622b  1
2012 Yu J, Ma Y, Balbuena PB. Evaluation of the impact of H2O, O2, and SO2 on postcombustion CO2 capture in metal-organic frameworks. Langmuir : the Acs Journal of Surfaces and Colloids. 28: 8064-71. PMID 22545572 DOI: 10.1021/la3009514  1
2012 Ma Y, Hernández L, Guadarrama-Pérez C, Balbuena PB. Ethanol reforming on Co(0001) surfaces: a density functional theory study. The Journal of Physical Chemistry. A. 116: 1409-16. PMID 22250968 DOI: 10.1021/jp208179e  1
2012 Gómez-Gualdrón DA, McKenzie GD, Alvarado JF, Balbuena PB. Dynamic evolution of supported metal nanocatalyst/carbon structure during single-walled carbon nanotube growth. Acs Nano. 6: 720-35. PMID 22133430 DOI: 10.1021/nn204215c  1
2012 Callejas-Tovar R, Balbuena PB. Effect of subsurface vacancies on oxygen reduction reaction activity of Pt-based alloys Journal of Physical Chemistry C. 116: 14414-14422. DOI: 10.1021/jp303135j  1
2012 Ma Y, Balbuena PB. Window effect on CO 2/N 2 selectivity in metal organic framework materials Chemical Physics Letters. 552: 136-140. DOI: 10.1016/j.cplett.2012.09.069  1
2011 Gomez-Gualdrón DA, Burgos JC, Yu J, Balbuena PB. Carbon nanotubes: engineering biomedical applications. Progress in Molecular Biology and Translational Science. 104: 175-245. PMID 22093220 DOI: 10.1016/B978-0-12-416020-0.00005-X  1
2011 Callejas-Tovar R, Balbuena PB. Molecular dynamics simulations of surface oxide-water interactions on Pt(111) and Pt/PtCo/Pt3Co(111). Physical Chemistry Chemical Physics : Pccp. 13: 20461-70. PMID 21997769 DOI: 10.1039/c1cp22490e  1
2011 Gómez-Gualdrón DA, Zhao J, Balbuena PB. Nanocatalyst structure as a template to define chirality of nascent single-walled carbon nanotubes. The Journal of Chemical Physics. 134: 014705. PMID 21219018 DOI: 10.1063/1.3509387  1
2011 Yu J, Balbuena PB, Budzien J, Leung K. Hybrid DFT functional-based static and molecular dynamics studies of excess electron in liquid ethylene carbonate Journal of the Electrochemical Society. 158. DOI: 10.1149/1.3545977  1
2011 Callejas-Tovar R, Liao W, Mera H, Balbuena PB. Molecular dynamics simulations of surface oxidation on Pt and Pt/PtCo/Pt3Co nanoparticles supported over carbon Journal of Physical Chemistry C. 115: 23768-23777. DOI: 10.1021/jp208286g  1
2011 Martínez De La Hoz JM, Balbuena PB. Geometric and electronic confinement effects on catalysis Journal of Physical Chemistry C. 115: 21324-21333. DOI: 10.1021/jp207548k  1
2011 Burgos JC, Jones E, Balbuena PB. Effect of the metal-substrate interaction strength on the growth of single-walled carbon nanotubes Journal of Physical Chemistry C. 115: 7668-7675. DOI: 10.1021/jp200919j  1
2011 Ramirez-Caballero GE, Mathkari A, Balbuena PB. Confinement-induced polymerization of ethylene Journal of Physical Chemistry C. 115: 2134-2139. DOI: 10.1021/jp1097124  1
2011 Sitthisa S, Sooknoi T, Ma Y, Balbuena PB, Resasco DE. Kinetics and mechanism of hydrogenation of furfural on Cu/SiO2 catalysts Journal of Catalysis. 277: 1-13. DOI: 10.1016/j.jcat.2010.10.005  1
2011 Ramírez-Caballero GE, Balbuena PB. Confinement-induced changes in magnetic behavior of a Ti monolayer on Pt Chemical Physics Letters. 507: 117-121. DOI: 10.1016/j.cplett.2011.03.047  1
2011 Callejas-Tovar R, Balbuena PB. Molecular simulations of the oxidation of platinum-based alloy catalysts for fuel cells 11aiche - 2011 Aiche Annual Meeting, Conference Proceedings 1
2010 Ramirez-Caballero GE, Hirunsit P, Balbuena PB. Shell-anchor-core structures for enhanced stability and catalytic oxygen reduction activity. The Journal of Chemical Physics. 133: 134705. PMID 20942553 DOI: 10.1063/1.3481482  1
2010 Ramírez-Caballero GE, Balbuena PB. Confinement effects on alloy reactivity. Physical Chemistry Chemical Physics : Pccp. 12: 12466-71. PMID 20721369 DOI: 10.1039/c0cp00464b  1
2010 Ritter JA, Pan H, Balbuena PB. Adsorption of binary gas mixtures in heterogeneous carbon predicted by density functional theory: on the formation of adsorption azeotropes. Langmuir : the Acs Journal of Surfaces and Colloids. 26: 13968-75. PMID 20712330 DOI: 10.1021/la101865m  1
2010 Ramírez-Caballero GE, Ma Y, Callejas-Tovar R, Balbuena PB. Surface segregation and stability of core-shell alloy catalysts for oxygen reduction in acid medium. Physical Chemistry Chemical Physics : Pccp. 12: 2209-18. PMID 20165770 DOI: 10.1039/b917899f  1
2010 Guadarrama-Pérez C, Martínez de La Hoz JM, Balbuena PB. Theoretical infrared and terahertz spectra of an RDX/aluminum complex. The Journal of Physical Chemistry. A. 114: 2284-92. PMID 20102217 DOI: 10.1021/jp909976d  1
2010 Ma Y, Balbuena PB. Role of iridium in pt-based alloy catalysts for the ORR: Surface adsorption and stabilization studies Journal of the Electrochemical Society. 157. DOI: 10.1149/1.3409559  1
2010 Ramírez-Caballero GE, Balbuena PB. Dissolution-resistant core-shell materials for acid medium oxygen reduction electrocatalysts Journal of Physical Chemistry Letters. 1: 724-728. DOI: 10.1021/jz1000165  1
2010 Burgos JC, Reyna H, Yakobson BI, Balbuena PB. Interplay of catalyst size and metal-carbon interactions on the growth of single-walled carbon nanotubes Journal of Physical Chemistry C. 114: 6952-6958. DOI: 10.1021/jp911905p  1
2010 Hirunsit P, Balbuena PB. Stability of Pt monolayers on Ir-Co cores with and without a Pd interlayer Journal of Physical Chemistry C. 114: 13055-13060. DOI: 10.1021/jp1033728  1
2010 Javier A, Li D, Balbuena PB, Soriaga MP. Density Functional Study of Benzoquinone Sulfonate Adsorbed on a Pd(111) Electrode Surface Electrocatalysis. 1: 159-162. DOI: 10.1007/s12678-010-0024-z  1
2010 Callejas-Tovar R, Balbuena PB. Stability studies of platinum-based alloy catalysts for fuel cells using kinetic Monte Carlo simulations 10aiche - 2010 Aiche Spring Meeting and 6th Global Congress On Process Safety 1
2010 Martinez-De La Hoz JM, Balbuena PB. Evolution of the Pt (111) surface under the presence of oxygen, chlorine and hydronium species 10aiche - 2010 Aiche Spring Meeting and 6th Global Congress On Process Safety 1
2009 Ribas MA, Ding F, Balbuena PB, Yakobson BI. Nanotube nucleation versus carbon-catalyst adhesion--probed by molecular dynamics simulations. The Journal of Chemical Physics. 131: 224501. PMID 20001051 DOI: 10.1063/1.3266947  1
2009 Gómez-Gualdrón DA, Balbuena PB. Growth of chiral single-walled carbon nanotube caps in the presence of a cobalt cluster. Nanotechnology. 20: 215601. PMID 19423932 DOI: 10.1088/0957-4484/20/21/215601  1
2009 Ma Y, Balbuena PB. Surface adsorption and stabilization effect of Iridium in Pt-based alloy catalysts for PEM fuel cell cathodes Ecs Transactions. 25: 1037-1044. DOI: 10.1149/1.3210656  1
2009 Martinez De La Hoz JM, Callejas Tovar R, Balbuena PB. Size effect on the stability of Cu-Ag nanoalloys Molecular Simulation. 35: 785-794. DOI: 10.1080/08927020902748673  1
2009 Ramírez-Caballero GE, Burgos JC, Balbuena PB. Growth of carbon structures on stepped (211)Co surfaces Journal of Physical Chemistry C. 113: 15658-15666. DOI: 10.1021/jp902878q  1
2009 Ramirez-Caballero GE, Balbuena PB. Effects of confinement on oxygen adsorbed between pt(111) surfaces Journal of Physical Chemistry C. 113: 7851-7856. DOI: 10.1021/jp9012812  1
2009 Gómez-Gualdrón DA, Balbuena PB. Effect of metal cluster-cap interactions on the catalyzed growth of single-wall carbon nanotubes Journal of Physical Chemistry C. 113: 698-709. DOI: 10.1021/jp808457j  1
2009 Hirunsit P, Balbuena PB. Effects of water and electric field on atomic oxygen adsorption on Pt-Co alloys Surface Science. 603: 3239-3248. DOI: 10.1016/j.susc.2009.09.011  1
2009 Hirunsit P, Balbuena PB. Surface atomic distribution and water adsorption on Pt-Co alloys Surface Science. 603: 912-920. DOI: 10.1016/j.susc.2009.02.004  1
2009 Ma Y, Balbuena PB. Surface segregation in bimetallic Pt3M (M = Fe, Co, Ni) alloys with adsorbed oxygen Surface Science. 603: 349-353. DOI: 10.1016/j.susc.2008.11.036  1
2008 Ma Y, Balbuena PB. Kinetic Model of Surface Segregation in Pt-Based Alloys. Journal of Chemical Theory and Computation. 4: 1991-5. PMID 26620471 DOI: 10.1021/ct8004062  1
2008 Gómez-Gualdrón DA, Balbuena PB. The role of cap chirality in the mechanism of growth of single-wall carbon nanotubes. Nanotechnology. 19: 485604. PMID 21836305 DOI: 10.1088/0957-4484/19/48/485604  1
2008 Lamonte K, Gómez Gualdrón DA, Cabrales-Navarro FA, Scanlon LG, Sandi G, Feld W, Balbuena PB. Molecular dynamics simulations of H2 adsorption in tetramethyl ammonium lithium phthalocyanine crystalline structures. The Journal of Physical Chemistry. B. 112: 15775-82. PMID 19367822 DOI: 10.1021/jp8050998  1
2008 Balbuena PB, Blocker W, Dudek RM, Cabrales-Navarro FA, Hirunsit P. Vibrational spectra of anhydrous and monohydrated caffeine and theophylline molecules and crystals. The Journal of Physical Chemistry. A. 112: 10210-9. PMID 18816035 DOI: 10.1021/jp805499m  1
2008 Hirunsit P, Balbuena PB. Addition reactions of alkyl and carboxyl radicals to vinylidene fluoride. The Journal of Physical Chemistry. A. 112: 4483-9. PMID 18396852 DOI: 10.1021/jp711101b  1
2008 Tarazona-Vasquez F, Balbuena PB. Pt(II) uptake by dendrimer outer pockets: 2. Solvent-mediated complexation. The Journal of Physical Chemistry. B. 112: 4182-93. PMID 18341316 DOI: 10.1021/jp076152z  1
2008 Tarazona-Vasquez F, Balbuena PB. Pt(II) uptake by dendrimer outer pockets: 1. Solventless ligand exchange reaction. The Journal of Physical Chemistry. B. 112: 4172-81. PMID 18341315 DOI: 10.1021/jp0761517  1
2008 Ma Y, Balbuena PB. Surface properties and dissolution trends of Pt3M alloys in the presence of adsorbates Journal of Physical Chemistry C. 112: 14520-14528. DOI: 10.1021/jp8046888  1
2008 Zhao J, Balbuena PB. Effect of nanotube cap on the aromaticity of single-wall carbon nanotubes Journal of Physical Chemistry C. 112: 13175-13180. DOI: 10.1021/jp8037158  1
2008 Gu Z, Balbuena PB. Atomic oxygen absorption into Pt-based alloy subsurfaces Journal of Physical Chemistry C. 112: 5057-5065. DOI: 10.1021/jp711875e  1
2008 Zhao J, Balbuena PB. Effect of nanotube length on the aromaticity of single-wall carbon nanotubes Journal of Physical Chemistry C. 112: 3482-3488. DOI: 10.1021/jp075742u  1
2008 Zhang Y, Scanlon LG, Balbuena PB. Chapter 6 Hydrogen adsorption in corannulene-based materials Theoretical and Computational Chemistry. 18: 127-166. DOI: 10.1016/S1380-7323(06)80008-7  1
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  1
2008 Balbuena PB, Seminario JM. Preface Theoretical and Computational Chemistry. 18. DOI: 10.1016/S1380-7323(06)80002-6  1
2008 Callejas-Tovar R, Balbuena PB. Oxygen adsorption and surface segregation in (2 1 1) surfaces of Pt(shell)/M(core) and Pt3M (M = Co, Ir) alloys Surface Science. 602: 3531-3539. DOI: 10.1016/j.susc.2008.09.023  1
2008 Ma Y, Balbuena PB. Pt surface segregation in bimetallic Pt3M alloys: A density functional theory study Surface Science. 602: 107-113. DOI: 10.1016/j.susc.2007.09.052  1
2008 Ramirez-Caballero GE, Balbuena PB. Surface segregation of core atoms in core-shell structures Chemical Physics Letters. 456: 64-67. DOI: 10.1016/j.cplett.2008.03.008  1
2008 Gomez-Gualdron DA, Balbuena PB. Catalyzed growth of nascent caps of single-wall carbon nanotubes of various chiralities Aiche Annual Meeting, Conference Proceedings 1
2008 Sultan A, Balbuena PB, Hill AD, Nasr-El-Din HA. Ab initio and molecular simulation of viscoelastic surfactants solutions: Effect of counter ions Aiche Annual Meeting, Conference Proceedings 1
2007 Hirunsit P, Balbuena PB. Effects of confinement on small water clusters structure and proton transport. The Journal of Physical Chemistry. A. 111: 10722-31. PMID 17914778 DOI: 10.1021/jp074818j  1
2007 Martinez-Limia A, Zhao J, Balbuena PB. Molecular dynamics study of the initial stages of catalyzed single-wall carbon nanotubes growth: force field development. Journal of Molecular Modeling. 13: 595-600. PMID 17347824 DOI: 10.1007/s00894-007-0188-5  1
2007 Ma Y, Balbuena PB. Catalytic activity tuning of a biomimetic HO-FeV=O oxidant for methane hydroxylation by substituents on aromatic rings: theoretical study. The Journal of Physical Chemistry. B. 111: 2711-8. PMID 17315920 DOI: 10.1021/jp067429i  1
2007 Tarazona-Vasquez F, Balbuena PB. Dendrimer-tetrachloroplatinate precursor interactions. 2. Noncovalent binding in PAMAM outer pockets. The Journal of Physical Chemistry. A. 111: 945-53. PMID 17266236 DOI: 10.1021/jp065016b  1
2007 Tarazona-Vasquez F, Balbuena PB. Dendrimer-tetrachloroplatinate precursor interactions. 1. Hydration of Pt(II) species and PAMAM outer pockets. The Journal of Physical Chemistry. A. 111: 932-44. PMID 17266235 DOI: 10.1021/jp065014r  1
2007 Gu Z, Balbuena PB. Chemical environment effects on the atomic oxygen absorption into Pt(111) subsurfaces Journal of Physical Chemistry C. 111: 17388-17396. DOI: 10.1021/jp074948s  1
2007 Gómez Gualdrón DA, Balbuena PB. Classical molecular dynamics of clathrate-methane-water-kinetic inhibitor composite systems Journal of Physical Chemistry C. 111: 15554-15564. DOI: 10.1021/jp071959c  1
2007 Gu Z, Balbuena PB. Absorption of atomic oxygen into subsurfaces of Pt(111) and Pt(111): Density functional theory study Journal of Physical Chemistry C. 111: 9877-9883. DOI: 10.1021/jp0711693  1
2007 Hirunsit P, Balbuena PB. Effects of confinement on water structure and dynamics: A molecular simulation study Journal of Physical Chemistry C. 111: 1709-1715. DOI: 10.1021/jp063718v  1
2007 Gualdrón DAG, Aparicio-Martínez S, Balbuena PB. Computational Studies of Structure and Dynamics of Clathrate Inhibitor Monomers in Solution Industrial and Engineering Chemistry Research. 46: 131-142. DOI: 10.1021/ie061123g  1
2007 Calvo SR, Balbuena PB. Theoretical analysis of reactivity on Pt(1 1 1) and Pt-Pd(1 1 1) alloys Surface Science. 601: 4786-4792. DOI: 10.1016/j.susc.2007.07.024  1
2007 Calvo SR, Balbuena PB. Density functional theory analysis of reactivity of PtxPdy alloy clusters Surface Science. 601: 165-171. DOI: 10.1016/j.susc.2006.09.017  1
2007 Ma Y, Balbuena PB. OOH dissociation on Pt clusters Chemical Physics Letters. 447: 289-294. DOI: 10.1016/j.cplett.2007.09.034  1
2007 Ma Y, Balbuena PB. Designing oxygen reduction catalysts: Insights from metalloenzymes Chemical Physics Letters. 440: 130-133. DOI: 10.1016/j.cplett.2007.04.022  1
2006 Lamas EJ, Balbuena PB. Oxygen Reduction on Pd0.75Co0.25 (111) and Pt0.75Co0.25 (111) Surfaces:  An ab Initio Comparative Study. Journal of Chemical Theory and Computation. 2: 1388-94. PMID 26626846 DOI: 10.1021/ct6002059  1
2006 Zhang Y, Scanlon LG, Rottmayer MA, Balbuena PB. Computational investigation of adsorption of molecular hydrogen on lithium-doped corannulene. The Journal of Physical Chemistry. B. 110: 22532-41. PMID 17091998 DOI: 10.1021/jp063963e  1
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  1
2006 Balbuena PB, Calvo SR, Lamas EJ, Salazar PF, Seminario JM. Adsorption and dissociation of H2O2 on Pt and Pt-alloy clusters and surfaces. The Journal of Physical Chemistry. B. 110: 17452-9. PMID 16942084 DOI: 10.1021/jp063027z  1
2006 Gu Z, Balbuena PB. Dissolution of oxygen reduction electrocatalysts in an acidic environment: density functional theory study. The Journal of Physical Chemistry. A. 110: 9783-7. PMID 16898677 DOI: 10.1021/jp063447o  1
2006 Balbuena PB, Zhao J, Huang S, Wang Y, Sakulchaicharoen N, Resasco DE. Role of the catalyst in the growth of single-wall carbon nanotubes. Journal of Nanoscience and Nanotechnology. 6: 1247-58. PMID 16792351 DOI: 10.1166/jnn.2006.141  1
2006 Scanlon LG, Balbuena PB, Zhang Y, Sandi G, Back CK, Feld WA, Mack J, Rottmayer MA, Riepenhoff JL. Investigation of corannulene for molecular hydrogen storage via computational chemistry and experimentation. The Journal of Physical Chemistry. B. 110: 7688-94. PMID 16610862 DOI: 10.1021/jp0574403  1
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  1
2006 Zhao J, Balbuena PB. Structural and reactivity properties of finite length cap-ended single-wall carbon nanotubes. The Journal of Physical Chemistry. A. 110: 2771-5. PMID 16494388 DOI: 10.1021/jp0570418  1
2006 Gu Z, Wang Y, Balbuena PB. Does the decomposition of peroxydicarbonates and diacyl peroxides proceed in a stepwise or concerted pathway? The Journal of Physical Chemistry. A. 110: 2448-54. PMID 16480304 DOI: 10.1021/jp055472k  1
2006 Ramirez Caballero GE, Balbuena PB. Surface segregation phenomena in Pt-Pd nanoparticles: Dependence on nanocluster size Molecular Simulation. 32: 297-303. DOI: 10.1080/08927020600684337  1
2006 Aparicio-Martínez S, Hall KR, Balbuena PB. Theoretical study on the properties of linear and cyclic amides in gas phase and water solution Journal of Physical Chemistry A. 110: 9183-9193. DOI: 10.1021/jp0611166  1
2006 Ma Y, Balbuena PB. Density functional theory approach for improving the catalytic activity of a biomimetic model based on the Fe-only hydrogenase active site Journal of Electroanalytical Chemistry. 598: 15-21. DOI: 10.1016/j.jelechem.2006.10.029  1
2006 Lamas EJ, Balbuena PB. Molecular dynamics studies of a model polymer-catalyst-carbon interface Electrochimica Acta. 51: 5904-5911. DOI: 10.1016/j.electacta.2006.03.033  1
2006 Lamas EJ, Balbuena PB. Ab initio and MD studies of the catalyst - Nafion interfacial region in Pem fuel cells Aiche Annual Meeting, Conference Proceedings 1
2005 Wang Y, Balbuena PB. Potential Energy Surface Profile of the Oxygen Reduction Reaction on a Pt Cluster:  Adsorption and Decomposition of OOH and H2O2. Journal of Chemical Theory and Computation. 1: 935-43. PMID 26641909 DOI: 10.1021/ct0500794  1
2005 Zhao J, Martinez-Limia A, Balbuena PB. Understanding catalysed growth of single-wall carbon nanotubes. Nanotechnology. 16: S575-81. PMID 21727479 DOI: 10.1088/0957-4484/16/7/035  1
2005 Wang Y, Balbuena PB. Design of oxygen reduction bimetallic catalysts: ab-initio-derived thermodynamic guidelines. The Journal of Physical Chemistry. B. 109: 18902-6. PMID 16853433 DOI: 10.1021/jp0543779  1
2005 Wang Y, Balbuena PB. Ab initio molecular dynamics simulations of the oxygen reduction reaction on a Pt(111) surface in the presence of hydrated hydronium (H3O)(+)(H2O)2: direct or series pathway? The Journal of Physical Chemistry. B. 109: 14896-907. PMID 16852887 DOI: 10.1021/jp050241z  1
2005 Tarazona-Vasquez F, Balbuena PB. Complexation of Cu(II) Ions with the lowest generation poly(amido-amine)-OH dendrimers: a molecular simulation study. The Journal of Physical Chemistry. B. 109: 12480-90. PMID 16852543 DOI: 10.1021/jp051469p  1
2005 Zhang Y, Wang Y, Scanlon LG, Balbuena PB. Ab initio and classical molecular dynamics studies of the dilithium phthalocyanine/pyrite interfacial structure Journal of the Electrochemical Society. 152. DOI: 10.1149/1.2008979  1
2005 Calvo SR, Balbuena PB. Molecular dynamics studies of phonon spectra in mono- and bimetallic nanoclusters Surface Science. 581: 213-224. DOI: 10.1016/j.susc.2005.02.042  1
2005 Balbuena PB, Lamas EJ, Wang Y. Molecular modeling studies of polymer electrolytes for power sources Electrochimica Acta. 50: 3788-3795. DOI: 10.1016/j.electacta.2005.02.063  1
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  1
2005 Gu Z, Balbuena PB. Structural characterization of Pt nanoclusters deposited on graphite: Effects of substrate and surrounding medium Catalysis Today. 105: 152-161. DOI: 10.1016/j.cattod.2005.04.012  1
2005 Wang Y, Balbuena PB. Theoretical studies on cosolvation of Li ion and solvent reductive decomposition in binary mixtures of aliphatic carbonates International Journal of Quantum Chemistry. 102: 724-733. DOI: 10.1002/qua.20466  1
2005 Zhao J, Balbuena PB. Effects of substrate, temperature, and pressure on catalyzed Swnt growth stages Aiche Annual Meeting, Conference Proceedings. 13983.  1
2005 Lamas EJ, Balbuena PB. Theoretical studies of oxygen reduction intermediates on Pt-Co alloys Aiche Annual Meeting Conference Proceedings. 2005.  1
2005 Calvo SR, Balbuena PB. Dft studies of the decomposition of the radical Ooh on Pt-based clusters and surfaces Aiche Annual Meeting, Conference Proceedings. 11525.  1
2005 Lamas EJ, Balbuena PB. Theoretical studies of oxygen reduction intermediates on Pt - Co alloys Aiche Annual Meeting, Conference Proceedings. 11523.  1
2005 Tarazona-Vasquez F, Balbuena PB. Structure and dynamics of dendrimer encapsulated nanoparticles in aqueous solutions Aiche Annual Meeting, Conference Proceedings. 1510.  1
2005 Gu Z, Wang Y, Balbuena PB. Theoretical study of the decomposition mechanism of a free radical initiator and solvent effects on the reaction Aiche Annual Meeting, Conference Proceedings. 9602.  1
2005 Zhang Y, Scanlon LG, Balbuena PB. Lithium-ion conducting channels for solid state lithium ion batteries Aiche Annual Meeting, Conference Proceedings. 1450.  1
2005 Zhang Y, Scanlon LG, Balbuena PB. Hydrogen adsorption in self-assembled LI-doped corannulene Aiche Annual Meeting Conference Proceedings. 2005.  1
2005 Zhang Y, Scanlon LG, Balbuena PB. Hydrogen adsorption in self-assembled LI-doped corannulene Aiche Annual Meeting Conference Proceedings. 2005.  1
2005 Calvo S, Mainardi DS, Jansen APJ, Lukkien JJ, Balbuena PB. Test of a mechanism for O2 electroreduction on Pt (111) via dynamic Monte Carlo simulations Proceedings - Electrochemical Society. 239-249.  1
2004 Tarazona-Vasquez F, Balbuena PB. Ab initio study of the lowest energy conformera and IR spectra of poly(amidoamine)-G0 dendrimers Journal of Physical Chemistry B. 108: 15982-15991. DOI: 10.1021/jp049325i  1
2004 Tarazona-Vasquez F, Balbuena PB. Complexation of the lowest generation poly(amidoamine)-NH 2 dendrimers with metal ions, metal atoms, and Cu(II) hydrates: An ab initio study Journal of Physical Chemistry B. 108: 15992-16001. DOI: 10.1021/jp049324q  1
2004 Wang Y, Balbuena PB. Combined ab initio quantum mechanics and classical molecular dynamics studies of polyphosphazene polymer electrolytes: Competitive solvation of Li + and LiCF 3SO 3 Journal of Physical Chemistry B. 108: 15694-15702. DOI: 10.1021/jp047782t  1
2004 Calvo SR, LeBlanc RJ, Williams CT, Balbuena PB. Molecular dynamics simulations of cinchonidine-modified platinum in ethanol: Comparisons with surface studies Surface Science. 563: 57-73. DOI: 10.1016/j.susc.2004.05.139  1
2004 Wang Y, Balbuena PB. Roles of Proton and Electric Field in the Electroreduction of O 2 on Pt(1 1 1) Surfaces: Results of an Ab-Initio Molecular Dynamics Study Journal of Physical Chemistry B. 108: 4376-4384.  1
2004 Gu Z, Sandí G, Balbuena PB. Molecular Dynamics Characterization of Polymer Confinement in Nanocomposite Catalytic Membranes Journal of New Materials For Electrochemical Systems. 7: 7-12.  1
2004 Zhang Y, Alonso PR, Martinez-Limia A, Scanlon LG, Balbuena PB. Crystalline Structure and Lithium-Ion Channel Formation in Self-Assembled Di-lithium Phthalocyanine: Theory and Experiments Journal of Physical Chemistry B. 108: 4659-4668.  1
2003 Mainardi DS, Balbuena PB. Hydrogen and oxygen adsorption on Rhn (n = 1-6) clusters Journal of Physical Chemistry A. 107: 10370-10380. DOI: 10.1021/jp036093z  1
2003 Li T, Balbuena PB. Oxygen reduction on a platinum cluster Chemical Physics Letters. 367: 439-447. DOI: 10.1016/S0009-2614(02)01755-4  1
2003 Huang SP, Mainardi DS, Balbuena PB. Structure and dynamics of graphite-supported bimetallic nanoclusters Surface Science. 545: 163-179. DOI: 10.1016/j.susc.2003.08.050  1
2003 Lamas EJ, Balbuena PB. Adsorbate effects on structure and shape of supported nanoclusters: A molecular dynamics study Journal of Physical Chemistry B. 107: 11682-11689.  1
2003 Wang Y, Balbuena PB. Adsorption and 2-dimensional association of lithium alkyl dicarbonates on the graphite surface through O-⋯Li+⋯π (arene) interactions Journal of Physical Chemistry B. 107: 5503-5510.  1
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.  1
2002 Wang Y, Nakamura S, Tasaki K, Balbuena PB. Theoretical studies to understand surface chemistry on carbon anodes for lithium-ion batteries: how does vinylene carbonate play its role as an electrolyte additive? Journal of the American Chemical Society. 124: 4408-21. PMID 11960470 DOI: 10.1021/ja017073i  1
2002 Huang SP, Balbuena PB. Platinum nanoclusters on graphite substrates: A molecular dynamics study Molecular Physics. 100: 2165-2174. DOI: 10.1080/0026897021012127  1
2002 Wang Y, Balbuena PB. Associations of lithium alkyl dicarbonates through O⋯Li⋯O interactions Journal of Physical Chemistry A. 106: 9582-9594. DOI: 10.1021/jp026329j  1
2002 Huang SP, Balbuena PB. Melting of bimetallic Cu-Ni nanoclusters Journal of Physical Chemistry B. 106: 7225-7236. DOI: 10.1021/jp0204206  1
2002 Wang Y, Balbuena PB. Theoretical insights into the reductive decompositions of propylene carbonate and vinylene carbonate: Density functional theory studies Journal of Physical Chemistry B. 106: 4486-4495. DOI: 10.1021/jp014371t  1
2001 Wang Y, Nakamura S, Ue M, Balbuena PB. Theoretical studies to understand surface chemistry on carbon anodes for lithium-ion batteries: Reduction mechanisms of ethylene carbonate Journal of the American Chemical Society. 123: 11708-11718. PMID 11716728 DOI: 10.1021/ja0164529  1
2001 Márquez A, Balbuena PB. Molecular Dynamics Study of Graphite/Electrolyte Interfaces Journal of the Electrochemical Society. 148. DOI: 10.1149/1.1372216  1
2001 Mainardi DS, Balbuena PB. Monte Carlo simulation of Cu-Ni nanoclusters: Surface segregation studies Langmuir. 17: 2047-2050. DOI: 10.1021/la0014306  1
2001 Wang Y, Balbuena PB. Associations of alkyl carbonates: Intermolecular C-H⋯O interactions Journal of Physical Chemistry A. 105: 9972-9982. DOI: 10.1021/jp0126614  1
2001 Li T, Balbuena PB. Computational studies of the interactions of oxygen with platinum clusters Journal of Physical Chemistry B. 105: 9943-9952. DOI: 10.1021/jp0118219  1
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  1
2001 Mainardi DS, Balbuena PB. Surface segregation in bimetallic nanoclusters: Geometric and thermodynamic effects International Journal of Quantum Chemistry. 85: 580-591. DOI: 10.1002/qua.1524  1
2001 Li T, Wlaschin A, Balbuena PB. Theoretical studies of proton transfer in water and model polymer electrolyte systems Industrial and Engineering Chemistry Research. 40: 4789-4800.  1
2000 Li T, Balbuena PB. Theoretical studies of the reduction of ethylene carbonate Chemical Physics Letters. 317: 421-429.  1
2000 Coelho LAF, Marchut A, De Oliveira JV, Balbuena PB. Theoretical studies of energetics and diffusion of aromatic compounds in supercritical carbon dioxide Industrial and Engineering Chemistry Research. 39: 227-235.  1
1999 Li T, Balbuena PB. Theoretical studies of lithium perchlorate in ethylene carbonate, propylene carbonate, and their mixtures Journal of the Electrochemical Society. 146: 3613-3622. DOI: 10.1149/1.1392523  1
1999 Balbuena PB. An eye for the abstract Science. 286: 430-432. DOI: 10.1126/science.286.5439.430  1
1999 Pan H, Ritter JA, Balbuena PB. Binary isosteric heats of adsorption in carbon predicted from density functional theory Langmuir. 15: 4570-4578. DOI: 10.1021/la981511q  1
1999 Balbuena PB, Wang L, Li T, Derosa PA. Chapter 11 Ab initio and molecular dynamics studies of cation-water interactions Theoretical and Computational Chemistry. 7: 431-469. DOI: 10.1016/S1380-7323(99)80044-2  1
1999 Derosa PA, Balbuena PB. A lattice-gas model study of lithium intercalation in graphite Journal of the Electrochemical Society. 146: 3630-3638.  1
1999 Balbuena PB, Derosa PA, Seminario JM. Density Functional Theory Study of Copper Clusters Journal of Physical Chemistry B. 103: 2830-2840.  1
1998 Márquez A, Vargas A, Balbuena PB. Computational studies of lithium intercalation in model graphite in the presence of tetrahydrofuran Journal of the Electrochemical Society. 145: 3328-3334.  1
1998 Balbuena PB, Johnston KP, Rossky PJ, Hyun JK. Aqueous ion transport properties and water reorientation dynamics from ambient to supercritical conditions Journal of Physical Chemistry B. 102: 3806-3814.  1
1997 Flanagin LW, Balbuena PB, Johnston KP, Rossky PJ. Ion solvation in supercritical water based on an adsorption analogy Journal of Physical Chemistry B. 101: 7998-8005.  1
1996 Johnston KP, Bennett GE, Balbuena PB, Rossky PJ. Continuum electrostatics model for ion solvation and relative acidity of HCl in supercritical water Journal of the American Chemical Society. 118: 6746-6752. DOI: 10.1021/ja953558t  1
1996 Balbuena PB, Seminario JM. DFT study of nickel: Towards the MD simulation of the nickel-water interface Theoretical and Computational Chemistry. 4: 649-677. DOI: 10.1016/S1380-7323(96)80099-9  1
1996 Balbuena PB, Johnston KP, Rossky PJ. Molecular dynamics simulation of electrolyte solutions in ambient and supercritical water. 1. Ion solvation Journal of Physical Chemistry. 100: 2706-2715.  1
1996 Balbuena PB, Johnston KP, Rossky PJ. Molecular dynamics simulation of electrolyte solutions in ambient and supercritical water. 2. Relative acidity of HCl Journal of Physical Chemistry. 100: 2716-2722.  1
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  1
1995 Balbuena PB, Johnston KP, Rossky PJ. Computer simulation study of an SN2 reaction in supercritical water Journal of Physical Chemistry. 99: 1554-1565.  1
1995 Flanagin LW, Balbuena PB, Johnston KP, Rossky PJ. Temperature and density effects on an SN2 reaction in supercritical water Journal of Physical Chemistry. 99: 5196-5205.  1
1994 Jiang S, Gubbins KE, Balbuena PB. Theory of adsorption of trace components Journal of Physical Chemistry. 98: 2403-2411.  1
1994 Balbuena PB, Johnston KP, Rossky PJ. Molecular simulation of a chemical reaction in supercritical water Journal of the American Chemical Society. 116: 2689-2690.  1
1993 Balbuena PB, Berry D, Gubbins KE. Solvation pressures for simple fluids in micropores Journal of Physical Chemistry. 97: 937-943.  1
1992 Balbuena PB, Gubbins KE. Classification of adsorption behavior: simple fluids in pores of slit-shaped geometry Fluid Phase Equilibria. 76: 21-35. DOI: 10.1016/0378-3812(92)85075-J  1
1988 Balbuena PB, McQuarrie DA. Second virial coefficients of molecules absorbed in spherical cavities and slitlike micropores Journal of Physical Chemistry. 92: 4165-4171.  1
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