PUBLICATIONS

  1. Saul Perez-Beltran, Dacheng Kuai, and Perla B. Balbuena, “SEI Formation and Lithium-Ion Electrodeposition Dynamics in Lithium Metal Batteries via First-Principles kinetic Monte Carlo Modeling,” ACS Energy Letters,  9, 5268-5278. (2024).
  2. Yu Zheng and Perla B. Balbuena, “Exploring the Mechanisms of LiNiO2 Cathode Degradation by the Electrolyte Interfacial Deprotonation Reaction,” ACS Appl. Materials & Interfaces, 16 (41). (2024)
  3. Longsheng Cao, Fernando A. Soto, Dan Li, Tao Deng, Enyuan Hu, Xiner Lu, David A. Cullen, Michael J. Zachman, Nico Eidson, Xiao-Qing Yang, Kai He, Perla B. Balbuena, and Chunsheng Wang, “Pd-Ru pair on Pt surface for promoting hydrogen oxidation and evolution in alkaline media,” Nat. Communications, 15 (1), 7245. (2024).
  4. Sha Tan, Dacheng Kuai,, Zhiao Yu, Saul Perez-Beltran, Muhammad Mominur Rahman, Kangxuan Xia, Nan Wang, Yuelang Chen, Xiao-Qing Yang, Jie Xiao, Jun Liu, Yi Cui,  Zhenan Bao, Perla B. Balbuena, Enyuan Hu, “Evolution and Interplay of Lithium Metal Interphase Components Revealed by Experimental and Theoretical Studies,” J. Am. Chem. Soc. 2024, 146, 17, 11711–11718.
  5. Francisco Ospina-Acevedo, Luis A. Albiter, Kathleen O. Bailey, José Fernando Godínez-Salomón, Christopher P. Rhodes, and Perla B. Balbuena, “Catalytic Activity and Electrochemical Stability of Ru1-xMxO2  (M = Zr, Nb, Ta): Computational and Experimental Study of the Oxygen Evolution Reaction,” ACS Appl. Materials & Interfaces, 2024, 16, 13, 16373–16398.
  6. Dianying Liu, Bingbin Wu, Yaobin Xu, Jacob Ellis, Arthur Baranovskiy, Dongping Lu, Joshua Lochala, Cassidy Anderson, Kevin Baar, Deyang Qu, Jihui Yang, Diego Galvez-Aranda, Katherine-Jaime Lopez, Perla B. Balbuena, Jorge M. Seminario, Jun Liu, and Jie Xiao, “Controlled Large Area Lithium Deposition to Reduce Swelling of High Energy Lithium Metal Pouch Cells in Liquid Electrolytes ,” Nature Energy, 9, 559–569 (2024)
  7. Hao-En Lai, Ray M. S. Yoo, Abdoulaye Djire, Perla B. Balbuena, “Investigation of the Vibrational Properties of 2D Titanium Nitride using DFT,” J. Phys. Chem. C, (2024)
  8. Dacheng Kuai, Shen Wang, Saul Perez-Beltran, Sicen Yu, Gerard A. Real, Ping Liu, and Perla B. Balbuena, “Interfacial Electrochemical Lithiation and Dissolution Mechanisms at Sulfurized Polyacrylonitrile Cathode Surface,” ACS Energy Lett., (2024), 9, 3, 810–818
  9. Kichambare, S. Rodrigues, D. Firsich, W.A. Feld, K. Hankins, P.B. Balbuena, L. Scanlon “Phthalocyanine-based bifunctional soluble hybrid catalyst for rechargeable lithium-oxygen batteries,” Chem. Phys. Lett., 841, 141179, (2024).
  10. Biwei Xiao, Yu Zheng, Miao Song, Xiang Liu, Gi-Hyeok Lee, Fred Omenya, Xin Yang, Mark H. Engelhard, David Reed, Wanli Yang, Khalil Amine, Gui-Liang Xu, Perla B. Balbuena, and Xiaolin Li, “Protonation Stimulates the Layered to Rock Salt Phase Transition of Ni-Rich Sodium Cathodes,” Adv. Mater., 2308380, (2023)
  11. Janika Wagner, Dacheng Kuai, Michail Gerasimov, Fridolin Röder, Perla B. Balbuena, Ulrike Krewer, “Knowledge-driven design of Solid-Electrolyte Interphases on lithium metal: Insights from multiscale modelling,” Nat. Commun., 14(1), 6823 (2023)
  12. Sirisak Singsen, Francisco Ospina-Acevedo, Suwit Suthirakun, Pussana Hirunsit, Perla B. Balbuena, “Role of Inorganic Layers on Polysulfide Decomposition at Sodium-Metal Anode Surfaces for Room Temperature Na/S Batteries,” Phys. Chem. Chem. Phys., 25, 26316 – 26326, (2023).
  13. G. Agbeworvi, W, Zaheer, J. V. Handy,1 J. L. Andrews, S. Perez-Beltran, C. Jaye, C. Weiland, D. A. Fischer, P. B. Balbuena, and S. Banerjee, “Toggling Stereochemical Activity Through Interstitial Positioning of Cations in 2D layered δʹ-V2O5,” Chem. Mater., 35, 17, 7175–7188, (2023).
  14. Yaobin Xu, Hao Jia, Peiyuan Gao, Diego E. Galvez-Aranda, Saul Perez Beltran, Xia Cao, Phung M. L. Le, Jianfang Liu, Mark H Engelhard, Shuang Li, Gang Ren, Jorge M. Seminario, Perla B. Balbuena, Ji-Guang Zhang, Wu Xu, Chongmin Wang,” Direct in-situ measurement of electrical properties of solid electrolyte interphase on lithium metal anode,” Nature Energy, https://doi.org/10.1038/s41560-023-01361-1.
  15. Qiang Hu, Dacheng Kuai, Hyundo Park, Haley Clark, Perla B Balbuena, Joseph Sang-Il Kwon, Hung-Jen Wu, “Advancing Glycan Analysis: A New Platform Integrating SERS, Boronic Acids, and Machine Learning Algorithms”, Adv. Sensors Research, 2300052, (2023).
  16. Sirisak Singsen, Pussana Hirunsit, Suwit Suthirakun, Perla B. Balbuena, “Polysulfide Cluster Formation, Surface Reaction, and Role of Fluorinated Additive on Solid Electrolyte Interphase Formation at Sodium-Metal Anode for Sodium-Sulfur Batteries”,J. Chem. Phys.,158, 124706, (2023).
  17. Michail Gerasimov, Fernando A. Soto, Janika Wagner, Florian Baakes, Ningxuan Guo, Francisco Ospina-Acevedo, Fridolin Röder, Perla B. Balbuena, Ulrike Krewer, “Species Distribution during Solid Electrolyte Interphase Formation on Lithium Using MD/DFT-Parameterized Kinetic Monte Carlo Simulations”, J. Phys. Chem. C, 127, 4872=4886, (2023).
  18. Dacheng Kuai and Perla B. Balbuena, “Inorganic Solid Electrolyte Interphase Engineering Rationales Inspired by Hexafluorophosphate Decomposition Mechanisms”, J. Phys. Chem. C, 127, 1744-1751, (2023).
  19. Stefany Angarita-Gomez and Perla B. Balbuena, “Lithium-ion Transport through Complex Interphases in Lithium Metal Batteries”, ACS Appl. Mater. Interfaces,14, 52, 56758-56766, (2022).
  20. Saul Perez Beltran and Perla B. Balbuena, “SEI Formation Mechanisms and Li+ Dissolution in Lithium Metal Anodes: Impact of the Electrolyte Composition and the Electrolyte-to-Anode Ratio”, J. Power Sources, 551, 232203, (2022).
  21. Fernando A. Soto, Perla B. Balbuena, Sarbajit Banerjee, and Lei Fang, “Emulating Synaptic Behavior in Surface-Functionalized MoS2 through Modulation of Interfacial Charge Transfer via External Stimuli”, Phys. Chem. Chem. Phys., 24, 24116-24122, (2022).
  22. Sirisak Singsen, Suwit Suthirakun, Pussana Hirunsit, Perla B. Balbuena, “Surface Film Formation from Sodium Polysulfide Decomposition on Sodium-Metal Anode Surface”, J. Phys. Chem. C, 126, 16615-16626, (2022).
  23. Jose Fernando Godínez-Salomón, Francisco Ospina-Acevedo, Luis A. Albiter, Kathleen O. Bailey, Zachary G. Naymik, Rubén Mendoza-Cruz, Perla B. Balbuena, and Christopher P. Rhodes, “Titanium Substitution Effects on Structure, Activity, and Stability of Nanoscale Ruthenium Oxide Oxygen Evolution Electrocatalysts: Experimental and Computational Study”, ACS Appl. Nano Materials, 5, 8, 11752–11775, (2022).
  24. Stefany Angarita-Gomez and Perla B. Balbuena, “Ion Motion and Charge Transfer through a Solid-Electrolyte Interphase: An Atomistic View,” J. Solid State Electrochem., 26, 1931–1939 (2022).
  25. Stefany Angarita-Gomez and Perla B. Balbuena, “Ion Mobility and Solvation Complexes at Liquid-Solid Interfaces in Dilute, High Concentrated, and Localized High Concentrated Electrolytes”, Mater. Adv., 3,15, 6352-6363, (2022).
  26. Denis Johnson,  Hao-En Lai, Kyle Hansen, Perla B. Balbuena, and Abdoulaye Djire “Hydrogen evolution reaction mechanism on Ti3C2 MXene revealed by in situ/operando Raman spectroelectrochemistry”, Nanoscale, 14, 5068-5078, (2022).
  27. Padmakar Kichambare, Stanley Rodrigues, Kie Hankins, Perla B. Balbuena, William A. Feld, and Lawrence Scanlon, “Phthalocyanine as catalyst for rechargeable lithium-oxygen batteries”, J. Porphyrins and Phthalocyanines, 26, 308-315, (2022).
  28. Luis E. Camacho-Forero, Fernando Godínez-Salomón, Guadalupe Ramos-Sánchez, Christopher P. Rhodes, and Perla B. Balbuena, “Theoretical and Experimental Study of the Effects of Cobalt and Nickel Doping within IrO2 on the Acidic Oxygen Evolution Reaction”, J. of Catalysis, 408, 64-80, (2022).
  29. Dacheng Kuai and Perla B. Balbuena, “Solvent Degradation and Polymerization in the Li-Metal Battery: Organic Phase Formation in Solid-Electrolyte Interphases,” ACS Applied Materials & Interfaces, 14, 2817-2824, (2022).
  30. Florian Baakes; Maximilian Lüthe; Michail Gerasimov; Vincent Laue; Fridolin Röder; Perla B. Balbuena; and Ulrike Krewer, “Unveiling the interaction of reactions and phase transition during thermal abuse of Li-ion batteries,” J. Power Sources, 522, 230881, (2022).
  31. S. Angarita-Gomez and P. B. Balbuena, “Understanding Solid Electrolyte Interphase Nucleation and Growth on Lithium Metal Surfaces,” Batteries, 7, 73, (2021).
  32. Birger Horstmann, Jiayan Shi, Rachid Amine, Martin Werres, Xin He, Hao Jia, Florian Hausen, Isidora Cekic-laskovic, Simon Wiemers-Meyer, Jeffrey Lopez, Diego Galvez-Aranda, Florian Baakes, Dominic Bresser, Chi-Cheung Su, Yaobin Xu, Wu Xu, Peter Jakes, Rüdiger-A Eichel, Egbert Figgemeier, Ulrike Krewer, Jorge M. Seminario, Perla B. Balbuena, Chongmin Wang, Stefano Passerini, Yang Shao-Horn, Martin Winter, Khalil Amine, Robert Kosteckie, Arnulf Latz, “Strategies towards enabling lithium metal in batteries: interphases and electrodes,” Energy and Environ. Sci., 14, 5289-5314, (2021).
  33. Xin He, Dominic Bresser, Stefano Passerini, Florian Baakes, Ulrike Krewer, Jeffrey Lopez, Christopher Mallia, Yang Shao-Horn, Isidora Cekic-Laskovic, Simon Wiemers-Meyer, Fernando Soto, Victor Ponce, Jorge Seminario, Perla B. Balbuena, Hao Jia, Wu Xu, Yaobin Xu, Chongmin Wang, Birger Horstmann, Rachid Amine, Chi-Cheung Su, Jiayan Shi, Khalil Amine, Martin Winter, Arnulf Latz, and Robert Kostecki , “The passivity of lithium electrodes in liquid electrolyte for secondary batteries,” Nat. Rev. Mats., 6, 1036–1052 (2021).
  34. K. Hankins, V. Prabhakaran, S. Wi, V. S. V. Shutthanandan, G. E. Johnson, S. Roy, H. Wang, Y. Shao, S. Thevuthasan, P. B. Balbuena, K. T. Mueller, and V. Murugesan* “Role of Polysulfide Anions in Solid-Electrolyte Interphase Formation at the Lithium Metal Surface in Li–S Batteries,” J. Phys. Chem. Lett., 12, 38, 9360-9367, (2021).
  35. K. Hankins, E. P. Kamphaus, P. B. Balbuena, “Combined Density Functional Theory/Kinetic Monte Carlo Investigation of Surface Morphology during Cycling of Li-Cu Electrodes,” Electrochim. Acta, 397, 139272, (2021).
  36. Ethan P. Kamphaus and Perla B. Balbuena, “Liquid State Properties of SEI Components in Dimethoxyethane,” J. Chem. Phys., 155, 124701, (2021).
  37. Xiangye Liu, Baichang Li, Fernando A. Soto, Xufan Li, Raymond R. Unocic, Perla B. Balbuena, Avetik R. Harutyunyan, James Hone, Daniel V. Esposito, “Enhancing Hydrogen Evolution Activity of Monolayer Molybdenum Disulfide via a Molecular Proton Mediator,” ACS Catalysis, 11, 19, 12159-12169 (2021).
  38. Ethan P. Kamphaus and Perla B. Balbuena, “Localized High Concentration Electrolyte and its Effects on Polysulfide Structure in Solution,” J. Phys. Chem. C,  125, 37, 20157-20179 (2021).
  39. Mauricio C. Diaz and Perla B. Balbuena, “On the Role of Surface Oxygen during Nascent Single-Walled Carbon Nanotube Cap Spreading and Tube Nucleation on Iron Catalysts,” Carbon,  184, 470-478, (2021).
  40. Saul Perez Beltran, Xia Cao, Ji-Guang Zhang, Patrick Z. El-Khoury, and Perla B. Balbuena, “Influence of Diluent Concentration in Localized High Concentration Electrolytes: Elucidation of Hidden Diluent-Li+ Interactions and Li+ Transport Mechanism,” J. Mater. Chem. A, 9, 17459-17473, (2021).
  41. Longsheng Cao, Dan Li, Fernando A. Soto, Bao Zhang, Victor Ponce, Lu Ma, Tao Deng, Jorge M. Seminario, Enyuan Hu, Xiao-Qing Yang, Perla B. Balbuena, and Chunsheng Wang, “Highly reversible aqueous Zn batteries enabled by zincophilic-zincophobic interfacial layer and interrupted hydrogen bond electrolyte,” Angew. Chem. Int. Ed., 60, 18845, (2021).
  42. Stefany Angarita-Gomez and Perla B Balbuena, “Solvation vs. Surface Charge Transfer: An Interfacial Chemistry Game Drives Cation Motion,”Chem. Commun., 57, 6189-6192, (2021).
  43. Saul Perez Beltran and Perla B Balbuena, “Sulfurized Polyacrylonitrile (SPAN): Changes in Mechanical Properties during Electrochemical Lithiation,”J. Phys. Chem. C,  125, 24, 13185–13194, (2021).
  44. Jian Tan, Fernando A. Soto, Juran Noh, Peng Wu, Digvijay Rajendra Yadav, Kelvin Xie, Perla B. Balbuena, and Choongho Yu, “Large areal capacity and dendrite-free anodes with long lifetime enabled by distributed lithium plating with mossy manganese oxides,” J. Mater. Chem. A, 9, 9291-9300, (2021).
  45. Ahmed Badreldin, Muhammad Danyal Imama, Yiming Wubulikasimua, Khaled Elsaida, Aya E. Abusrafaa, Perla B. Balbuena, Ahmed Abdel-Wahab, “Surface microenvironment engineering of black V2O5 nanostructures for visible light photodegradation of methylene blue,”  J. Alloys and Compounds, 871, 159615, (2021).
  46. Saul Perez Beltran and Perla B Balbuena, “A Solid Electrolyte Interphase to Protect the Sulfurized Polyacrylonitrile (SPAN) Composite for Li-S Batteries: Computational Approach Addressing the Electrolyte/SPAN Interfacial Reactivity,” J. Mater. Chem. A, 9, 7888-7902, (2021).
  47. Yu Zheng and Perla B Balbuena, “Localized High Concentration Electrolytes Decomposition under Electron-rich Environments,” J. Chem. Phys., 154, 104702, (2021).
  48. Saul Perez Beltran and Perla B. Balbuena, “Sulfurized Polyacrylonitrile for High-Performance Lithium-Sulfur Batteries: In-Depth Computational Approach Revealing Multiple Sulfur’s Reduction Pathways and Hidden Li+ Storage Mechanisms for Extra Discharge Capacity,” ACS Appl. Mater. & Interfaces, 13, 1, 491-502, (2021).
  49. E. P. Kamphaus and P. B. Balbuena, “Polysulfide Reduction and Li2S Phase Formation in the Presence of Lithium Metal and Solid Electrolyte Interphase Layer,” J. Power Sources, 485, 229289, (2021).
  50. Niranjan Sitapure, Hyeonggeon Lee, Francisco Ospina-Acevedo, Perla B. Balbuena, Sungwon Hwang and Joseph Sang-Il Kwon , “A computational approach to characterize formation of a passivation layer in Lithium metal anodes,” AIChE Journal, 67, e17073, (2021).
  51. Ahmed Badreldin, Ahmed Abdel-Wahab, and Perla B. Balbuena, “Local Surface Modulation Activates Metal Oxide Electrocatalyst for Hydrogen Evolution: Synthesis, Characterization and DFT Study of Novel Black ZnO,” ACS Applied Energy Materials, 3 (11), 10590-10599, (2020).
  52. Hsin-Yun Chao, Hua Jiang, Francisco Ospina-Acevedo, Perla B. Balbuena, Esko I. Kauppinen, John Cumings, and Renu Sharma, “Structure and Activity Relationship for Single-Walled Carbon Nanotube Growth Confirmed by In-Situ Observations and Modeling,” Nanoscale, 12, 21923-21931, (2020).
  53. Stefany Angarita-Gomez and Perla B. Balbuena, “Insights into Lithium Ion Deposition on Lithium Metal Surfaces,” Phys.Chem.Chem.Phys., 22, 21369-21382, (2020).
  54. Jaebeom Han, Yu Zheng, Ningxua Guo, and Perla B. Balbuena, “Calculated Reduction Potentials of Electrolyte Species in Lithium-Sulfur Batteries,” J. Phys. Chem. C, 124, 20654-20670, (2020).
  55. Francisco Ospina-Acevedo, Ningxuan Guo, and Perla B. Balbuena, “Lithium Oxidation and Electrolyte Decomposition at Li-Metal/Liquid Electrolyte Interfaces,”J. Mater. Chem. A, 8, 17036-17055, (2020).
  56. Z. Liu,  X. He,  C. Fang,  L. E. Camacho‐Forero, Y. Zhao, Y. Fu,  J. Feng,  R. Kostecki, P. B. Balbuena,  J. Zhang,  J. Lei,  G. Liu, “Reversible Crosslinked Polymer Binder for Recyclable Lithium Sulfur Batteries with High Performance,” Adv. Funct. Mater., 2003605, (2020).
  57. L. E. Camacho-Forero and P. B. Balbuena, “Effects of Charged Interfaces on Electrolyte Decomposition at the Lithium Metal Anode,” J. Power Sources, 472, 228449, (2020).
  58. Saul Perez Beltran, Xia Cao, Ji-Guang Zhang, and Perla B. Balbuena, “Localized High Concentration Electrolytes for High Voltage Lithium-Metal Batteries: Correlation between the Electrolyte Composition and its Reductive/Oxidative Stability,” Chem. Mater. 32, 5973-5984 (2020).
  59. Ethan P. Kamphaus, Stefany Angarita-Gomez, Xueping Qin, Minhua Shao, Perla B. Balbuena, “Effects of solid electrolyte interphase components on the reduction of LiFSI over lithium metal”, ChemPhysChem, 21, 1310-1317, (2020).
  60. Ana E. Torres, Estrella Ramos, Perla B. Balbuena, “LiOH Formation from Lithium Peroxide Clusters and the Role of Iodide Additive,” J. Phys. Chem. C, 124, 10280-10287, (2020).
  61. Supareak Praserthdam, Siriwimol Somdee, Meena Rittiruam, and Perla B. Balbuena,  “Computational Study of the Evolution of Ni-Based Catalysts during the Dry Reforming of Methane,” Energy & Fuels, 34, 4, 4855-4864, (2020).
  62. D. Tewari; S. Rangarajan; P. B. Balbuena; Y. Barsukov; P. P. Mukherjee, “Mesoscale Anatomy of Dead Lithium Formation” J. Phys. Chem. C, 124, 6502-6511, (2020).
  63. Luis E. Camacho-Forero and Perla B. Balbuena, “Elucidating Interfacial Phenomena between Solid-State Electrolytes and the Sulfur-Cathode of Lithium-Sulfur Batteries,” Chem. Mater., 32, 1, 360-373, (2020).
  64. Ethan P. Kamphaus, Karoline Hight, Micah Dermott, Perla B. Balbuena, “Model Systems for Screening and Investigation of Lithium Metal Electrode Chemistry and Dendrite Formation,” Phys. Chem. Chem. Phys., 22, 575-588 (2020).
  65. Roberto C. Longo, Luis E. Camacho-Forero, Perla B. Balbuena, “Li2S Growth on Graphene: Impact on the Electrochemical Performance of Li-S Batteries,” J. Chem. Phys., 152, 014701 (2020).
  66. Mauricio C. Diaz, Hua Jiang, Esko Kauppinen, Renu Sharma, and Perla B. Balbuena, “Can single-walled carbon nanotube diameter be defined by catalyst particle diameter?,” J. Phys. Chem. C, 123 (50), 30305-30317 (2019).
  67. Behnaz Rahmani Didar and Perla B. Balbuena, “Methane Dehydrogenation on Cu and Ni Surfaces with Low and Moderate Oxygen Coverage,” Int. J. Quantum Chemistry, e26065, (2019).
  68. Yu Zheng, Fernando A. Soto, Victor Ponce, Jorge M. Seminario, Xia Cao, Ji-Guang Zhang, and Perla B. Balbuena, “Localized High Concentration Electrolyte Behavior near a Lithium-Metal Anode Surface,” J. Mater. Chem. A, 7, 25047-25055, (2019).
  69. F. A. Ospina-Acevedo, S. Perez Beltran, P. B. Balbuena, “Mechanisms of Alumina Growth via Atomic Layer Deposition on Nickel Oxide and Metallic Nickel Surfaces,” Phys. Chem. Chem. Phys., 21, 24543-24553, (2019).
  70. Behnaz Rahmani Didar and Perla B. Balbuena, “Reactivity of Cu and Co Nanoparticles Supported on Mo-doped MgO,” Ind. & Eng. Chem. Res., 58, 18213-18222, (2019).
  71. Qin, Xueping; Zhang, Lulu; Xu, Guiliang; Wang, Qi; Gu, Meng; Zhang, Xiaoyi; Sun, Chengjun; Balbuena, Perla; Amine, Khalil; Shao, Minhua, “The Role of Ru in Improving the Activity of Pd toward Hydrogen Evolution and Oxidation Reactions in Alkaline Solutions,” ACS Catalysis, 9, 9614-9621, (2019).
  72. Ethan P. Kamphaus, Stefany Angarita-Gomez, Xueping Qin, Minhua Shao, Mark Engelhard, Karl T. Mueller, Vijayakumar Murugesan, and Perla  B. Balbuena, “Role of inorganic surface layer on solid electrolyte interphase evolution at Li-metal anodes,” ACS Appl. Mater. Interfaces, 11, 31467-31476, (2019).
  73. R. Bernaola-Flores, D. Silva-Quiñones, P. B. Balbuena, J. C. F. Rodríguez-Reyes, F. Tarazona-Vasquez, “Atomic scale study of silver sulphide leaching with cyanide and thiourea,” Physicochem. Probl. Miner. Process., 55(4):969–980, (2019).
  74. Qin, Xueping; Balbuena, Perla; Shao, Minhua, “First-Principles Study on the Initial Oxidative Decompositions of Ethylene Carbonate on Layered Cathode Surfaces of Lithium Ion Batteries,” J. Phys. Chem. C, 123, 14449-14458, (2019).
  75. C. Ardila-Suárez, A. M. Díaz- Lasprilla, L. A. Díaz- Vaca, P. B. Balbuena, V. G. Baldovino-Medrano, and G. E. Ramírez-Caballero, “Synthesis, Characterization, and Post-Synthetic Modification of a Micro/Mesoporous Zirconium-Tricarboxylate Metal-Organic Framework: Towards the Addition of Acid Active Sites”, Crystal Eng. Comm., 21, 3014-3030, (2019).
  76. Soto, F. A., Bernaola-Flores, R., Rodriguez-Reyes, J. C. , Balbuena, P. B., Tarazona-Vasquez, F., “Atomistic Simulations of the Reactivity of Acanthite Facets toward Cyanidation,” J. Phys. Chem. C, J. Phys. Chem. C, 123, 11888-11898, (2019).
  77. Ethan P. Kamphaus and Perla B. Balbuena, “Effects of Dimethyl Disulfide Cosolvent on Li-S Battery Chemistry and Performance,” Chem. Mater., 31, 2377-2389, (2019).
  78. S. Sharifi-Asl, F. A. Soto, Y. Yuan, T. Foroozan, P. Abbasi, R. Deivanayagam, R. Rojaee, B. Song, A. Salehi-khojin, K. Amine, J. Lu, P. B. Balbuena, R. Shahbazian-Yassar, “Anti-Oxygen Leaking LiCoO2,” Adv. Funct. Mater., 1901110, (2019).
  79. F. Hao, Z. Liu, P. B. Balbuena, P. P. Mukherjee, “Mesoscale Elucidation of Self-Discharge Induced Performance Decay in Lithium-Sulfur Batteries,” ACS Appl. Mater. Interfaces, 11, 13326-13333, (2019).
  80. Roberto C. Longo, Luis E. Camacho-Forero, and Perla B. Balbuena, “Charge-Mediated Cation Deposition on Metallic Surfaces,” J. Mater. Chem. A, 7, 8527-8539, (2019).
  81. D. E. Galvez-Aranda, A. Varma, K. Hankins, J. M. Seminario, P. P. Mukherjee, and P. B. Balbuena, “Chemical and Mechanical Degradation and Mitigation Strategies for Si Anodes”, J. Power Sources, 419, 208-218, (2019).
  82. M. Zschornak, F. Meutzner, J. Luck, A. Latz, T. Leisegang, J. Hanzig, M. Nentwich, J. Zosel, P. B. Balbuena, “Fundamental principles of battery design,” Phys. Sci. Rev., 3, 11, UNSP 20170111, (2018).
  83. R. Rao, C. L. Pint, A. E. Islam, R. S. Weatherup, S. Hofmann, E. R. Meshot, F. Wu, C. Zhou, N Dee, P. B. Amama, J. Carpena-Nuñez, W. Shi, D. L. Plata, E. S. Penev, B. I. Yakobson, P. B. Balbuena, C. Bichara, D. N. Futaba, S. Noda, H. Shin, K. Su Kim, B. Simard, F. Mirri, M. Pasquali, F. Fornasiero, E. I. Kauppinen, M. Arnold, B. A. Cola, P. Nikolaev, S. Arepalli, H.-M. Cheng, D. N. Zakharov, E. A. Stach, J. Zhang, F. Wei, M. Terrones, D. B. Geohegan, B. Maruyama, S. Maruyama, Y. Li, W. W. Adams, and A. J. Hart, “Carbon Nanotubes and Related Nanomaterials: Critical Advances and Challenges for Synthesis toward Mainstream Commercial Applications,” ACS Nano, 12, 12, 11756-11784, (2018).
  84. A. Marzouk, V. Ponce, L. Benitez, F. A. Soto, K. Hankins, J. M. Seminario, P. B. Balbuena, and F. El-Mellouhi, “Unveiling the First Nucleation and Growth Steps of Inorganic Solid Electrolyte Interphase Components,” J. Phys. Chem. C, 122, 25858-25868, (2018).
  85. Saul Perez Beltran and Perla B. Balbuena, “First-Principles Explorations of the Electrochemical Lithiation Dynamics of a Multilayer Graphene Nanosheet-based Sulfur-Carbon Composite,” J. Mater. Chem. A, 6, 18084-18094, (2018).
  86. D. Tewari, Z. Liu, P. B. Balbuena, and P. P. Mukherjee, “Mesoscale Understanding of Lithium Electrodeposition for Intercalation Electrodes,” J. Phys. Chem. C, 122, 37, 21097-21107, (2018).
  87. F. Godínez-Salomón, L. Albiter, S. Alia, B. Pivovar, L. E. Camacho-Forero, P. B. Balbuena, R. Mendoza Cruz, M. J. Arellano-Jimenez, and C. P. Rhodes. “Self-Supported Hydrous Iridium-Nickel Oxide Two-dimensional Nanoframes for High Activity Oxygen Evolution Electrocatalysts,” ACS Catalysis, 8, 10498-10520, (2018).
  88. Biwei Xiao, Fernando A. Soto, Meng Gu, Kee Sung Han, Junhua Song, Hui Wang, Mark H. Engelhard, Vijayakumar Murugesan,  Karl T. Mueller, David Reed, Vincent L. Sprenkle, Perla B. Balbuena, Xiaolin Li, “Lithium-Pretreated Hard Carbon as High-Performance Sodium-ion Battery Anodes,” Advanced Energy Materials,1801441, (2018).
  89. Xueping Qin, Minhua Shao, and Perla B. Balbuena, “Elucidating Mechanisms of Li Plating on Li Anodes of Lithium-Based Batteries,” Electrochim. Acta, 264, 485-494, (2018).
  90. Behnaz Rahmani-Didar, Perla B. Balbuena, and Homa Khosravian, “Temperature effect on the nucleation of graphene on Cu (111),” RSC Advances, 8, 27825-27831, (2018).
  91. Luis E. Camacho-Forero and Perla B. Balbuena, “Exploring Interfacial Stability of Solid-State Electrolytes at the Lithium-Metal Anode Surface,” J. Power Sources, 396, 782-790, (2018).
  92. Jaebeom Han and Perla B Balbuena, “First-Principles Calculations of Oxidation Potentials of Electrolytes in Lithium-Sulfur Batteries and Their Variations with Changes in Environment,” Phys. Chem. Chem. Phys., 20, 18811-18827, (2018).
  93. S. Perez Beltran and P. B. Balbuena, “Formation of Multi-layer Graphene Domains with Strong Sulfur-Carbon Interaction and Enhanced Sulfur Reduction Zones for Lithium-Sulfur Battery Cathodes,” ChemSusChem, 11, 1970-1980, (2018).
  94. S. Praserthdam and P. B. Balbuena, “Evaluation of dry reforming reaction catalysts via computational screening,” Catal. Today, 312, 23-34, (2018).
  95. Zhixiao Liu, Huiqiu Deng, Wangyu Hu, Fei Gao, Shiguo Zhang, Perla B. Balbuena, Partha P. Mukherjee, “Revealing Reaction Mechanisms of Nanoconfined Li2S: Implications for Lithium-Sulfur Batteries,”Phys. Chem. Chem. Phys., 20, 11713-11721, (2018).
  96. Fernando Soto, Asma Marzouk, Fadwa El-Mellouhi, and Perla B. Balbuena, “Understanding Ionic Diffusion through SEI Components for Lithium-ion and Sodium-ion Batteries: Insights from First-Principles Calculations,” Chem. Mater., 30, 3315-3322, (2018).
  97. Samuel Bertolini and Perla B. Balbuena, “Buildup of Solid Electrolyte Interphase on Lithium-Metal Anode: Reactive Molecular Dynamics Study,” J. Phys. Chem. C, 122, 10783-10791, (2018).
  98. M. M. Garnica, A. E Torres, G. E. Ramirez-Caballero, and P. B Balbuena, ”Exploring the acid catalyzed isomerization of phenanthrene under confinement in Mordenite,” Microporous Mesoporous Mater.,  265, 241-249, (2018).
  99. Y. Horowitz, H-L. Han, F. A. Soto, W. T. Ralston, P. B. Balbuena, and G. A. Somorjai, “Fluoroethylene Carbonate as a Directing Agent in Amorphous Silicon Anodes – Electrolyte Interface Structure Probed by Sum Frequency Vibrational Spectroscopy and Ab-initio Molecular Dynamics,”NanoLetters, 18, 2, 1145-1151, (2018).
  100. A. E. Torres and P. B. Balbuena, “Exploring the LiOH Formation Reaction Mechanism in Lithium-Air Batteries,” Chem. Mater., 30, 3, 708-717, (2018).
  101. C. Ardila-Suarez, S. Perez-Beltran, G. E. Ramirez-Caballero, and P. B. Balbuena, “Enhanced Acidity of Defective MOF 808: Effects of Activation Process and Missing Linker Defects,” Cat. Sci. and Tech., 8, 847-857, (2018).
  102. B. Rahmani Didar and P. B. Balbuena, “Adsorption of Carbon on Partially Oxidized Low-Index Cu Surfaces,” Langmuir, 34, 1311-1320, (2018).
  103. T. Foroozan, F. A. Soto, V. Yurkiv, S. Sharifi-Asl, R. Deivanayagam, Z. Huang, R. Rojaee , F. Mashayek, P. B. Balbuena, R. Shahbazian-Yassar, “Synergistic Effect of Graphene Oxide for Impeding the Dendritic Plating of Li,” Adv. Funct. Mater., 1705917, (2018).
  104. C. Roman-Vicharra, F. Franco-Gallo, R. J. Alaminsky, D. E. Galvez-Aranda, P. B. Balbuena, J. M. Seminario “Sigma-Holes in Battery Materials Using Iso-Electrostatic Potential Surfaces,” Crystals, 8, 33, (2018).
  105. A. Aviles, A. E. Torres; P. B. Balbuena, F. Colmenares, “Explaining the singlet complexes detected for the reaction Zr(3F) + CH3CH3 through a non-spin flip scheme,” J. Mol. Modeling, 24:12 (2018).
  106. S. Bertolini and P. B. Balbuena, “Effect of Solid Electrolyte Interphase on the Reactivity of Polysulfide over Lithium-Metal Anode,” Electrochimica Acta, 258, 1320-1328, (2017).
  107. O. X. Guerrero Gutierrez, O. Solorza Feria, and P. B. Balbuena, “First-principles investigation of Pd3Bi as a catalyst for the oxygen reduction reaction,” Int. J. Hydrogen Energy, 42, 30359-30363, (2017).
  108. F. Hao, Z. Liu, P. B. Balbuena, and P. P. Mukherjee, “Mesoscale Elucidation of Solid Electrolyte Interphase Layer Formation in Li-ion Battery Anode,” J. Phys. Chem. C, 121, 26233–26240 (2017).
  109. Luis E. Camacho-Forero and Perla B. Balbuena, “Elucidating Electrolyte Decomposition under Electron-Rich Environments at the Lithium-Metal Anode,” Phys. Chem. Chem. Phys., 19, 30861 – 30873, (2017).
  110. Jose L. Gomez-Ballesteros and Perla B. Balbuena, “Structure of Supported and Unsupported Catalytic Rh Nanoparticles: Effects on Nucleation of Single-Walled Carbon Nanotubes,” Langmuir, 33, 1109-11119, (2017).
  111. T. Pitakbunkate, T. Blasingame, G. Moridis, and P. B. Balbuena, “Phase Behavior of Methane-Ethane Mixtures in Nanopores,” Ind. and Eng. Chem. Res., 56, 11634-11643, (2017).
  112. Ethan P. Kamphaus and Perla B. Balbuena, “First Principles Investigation of Lithium Polysulfide Structure and Behavior in Solution,” J. Phys. Chem. C, 121, 21105-21117, (2017).
  113. Zhixiao Liu, Perla B. Balbuena, and Partha P. Mukherjee, ”Mesoscale Evaluation of Titanium Silicide Monolayer as a Cathode Host Material in Lithium-Sulfur Batteries,” J. Minerals, Metals, and Materials Society, 69, 1532-1536, (2017).
  114. Juan Carlos Burgos, Perla B. Balbuena, and Javier Montoya, “Structural Dependence of the Sulfur Reduction Mechanism in Carbon-Based Cathodes for Lithium Sulfur Batteries,” J. Phys. Chem. C, 121, 18369-18377, (2017).
  115. Supareak Praserthdam and Perla B. Balbuena, “Performance evaluation of catalysts in the dry reforming reaction of methane via the ratings concept,” Reaction Kinetics, Mechanisms, and Catalysis, 122, 1, 53-68, (2017).
  116. Jose L. Gomez-Ballesteros and Perla B. Balbuena, “Reduction of Electrolyte Components on a Coated Si Anode of Lithium-Ion Batteries,” J. Phys. Chem. Lett, 8, 3404-3408, (2017).
  117. Zhixiao Liu, Perla B. Balbuena, and Partha P. Mukherjee, “Hole Polaron Diffusion in the Final Discharge Product of Lithium–Sulfur Batteries,” J. Phys. Chem. C, 121, 17169-17175, (2017).
  118. Jiamei Yu, Lin-Hua Xie, Jian-Rong Li, Yuguang Ma, Jorge M. Seminario, and Perla B. Balbuena, “CO2 Capture and Separations using MOFs: Computational and Experimental Studies,” Chem. Rev., 117, 9674-9754, (2017).
  119. Kie Hankins, Fernando A. Soto, and Perla B. Balbuena, “Insights into the Li Intercalation and SEI Formation on LiSi Nanoclusters,”J. Electrochem. Soc., 164, (11), E3457-E3464, (2017).
  120. Asma Marzouk, Fernando A. Soto, Juan Carlos Burgos, Perla B. Balbuena, Fedwa El-Mellouhi “Dynamics of the Lithiation and Sodiation of Silicon Allotropes: From the Bulk to the Surface,” J. Electrochem. Soc., 164, (7), A1644-A1650, (2017).
  121. M. J. Nandasiri, L. E. Camacho-Forero, A. M. Schwarz, V. Sutthanandan, S. Thevuthasan, P. B. Balbuena, K. T. Mueller, M. Vijayakumar, “In-situ chemical imaging of solid-electrolyte interphase layer evolution in Li-S batteries,”  Chem. Mater., 29 (11), 4728–4737, (2017).
  122. Behnaz Rahmani-Didar and Perla B. Balbuena, “Growth of Carbon Nanostructures on Cu Nanocatalysts,” J. Phys. Chem. C, 121 (13), 7232–7239, (2017).
  123. Pin Ann Lin, Jose L. Gomez-Ballesteros, Juan C. Burgos, Perla B. Balbuena, Bharath Natarajan, and Renu Sharma, “Direct evidence of atomic-scale structural fluctuations in catalyst nanoparticles,” J. of Catalysis, 349, 149-155, (2017).
  124. Soroosh Sharifi-Asl, Fernando A. Soto, Anmin Nie, Yifei Yuan, Hasti Asayesh-Ardakani, Tara Foroozan, Vitaliy Yurkiv, Boao Song, Farzad Mashayek, Robert Klie, Khalil Amine, Jun Lu, Perla B. Balbuena, and Reza Shahbazian-Yassar, “Facet-Dependent Thermal Instability in LiCoO2,” Nano Lett., 17 (4), 2165–2171, (2017).
  125. Q. Chen, Y. Ma, W-C. Song, Z. Chang, J-R. Li, J. Zhang, H-W. Sun, P. B. Balbuena, and X-H. Bu, “Why Porous Materials Have Selective Adsorptions: New Aspects from Electrodynamics,” Inorg. Chem., 56 (5), 2614-2620, (2017).
  126. Zhixiao Liu, Perla B. Balbuena, and Partha P. Mukherjee, “Revealing Charge Transport Mechanisms in Li2S2 for Li-Sulfur Batteries,” J. Phys. Chem. Lett., 8, 1324-1330, (2017).
  127. Fernando A. Soto, Pengfei Yan, Mark H. Engelhard, Asma Marzouk, Chongmin Wang, Guiliang Xu,  Zonghai Chen, Khalil Amine, Jun Liu, Vincent L. Sprenkle, Fedwa El-Mellouhi, Perla B. Balbuena, Xiaolin Li, “Tuning the Solid Electrolyte Interphase for Selective Li and Na-Ion Storage in Hard Carbon,” Adv. Mater., 1606860, (2017).
  128. L. E. Camacho-Forero, T. W. Smith, and P. B. Balbuena, “Effects of High and Low Salt Concentration in Electrolytes at Lithium-Metal Anode Surfaces,” J. Phys. Chem. C, 121 (1), 182–194, (2017).
  129. 245 T. Pitakbunkate, P. B. Balbuena, T. A. Blasingame, and G. J. Moridis, “Effect of Confinement on PVT     Properties of Hydrocarbons in Shale Reservoirs,” Soc. Petrol. Eng. J., 621-634, (2016).
  130. F. A. Soto and P. B. Balbuena, “Elucidating Oligomer-Surface and Oligomer-Oligomer Interactions at a Lithiated Silicon Surface,” Electrochimica Acta, 220, 312-321, (2016)
  131. Mangesh Chaudhari, Jijeesh Nair, Lawrence Pratt, Fernando A. Soto, Perla B. Balbuena, and Susan Rempe, “Scaling Atomic Partial Charges of Carbonate Solvents for Lithium ion (Li+) Solvation and Diffusion,” J. Chem. Theory and Comp. 12, 5709-5718, (2016).
  132. F. A. Soto, J. M. Martinez de la Hoz, J. M. Seminario, and P. B. Balbuena “Modeling Solid-Electrolyte Interfacial Phenomena in Silicon Anodes,” Chem. Eng. Comm., 13, 179-185, (2016).
  133. G. Ramos-Sanchez, F. A. Soto, J. M. Martinez de la Hoz, Z. Liu, P. P. Mukherjee, F. El-Mellouhi, J. M. Seminario, and P. B. Balbuena, “Computational Studies of Interfacial Reactions at Anode Materials: Initial Stages of the Solid-Electrolyte-Interphase Layer Formation”, J. Electrochem. En. Conv. Stor.. 13(3):031002-031002-10, (2016).
  134. C.A. Campos-Roldán, G. Ramos-Sánchez, R.G. Gonzalez-Huerta, J. Vargas García, P. B. Balbuena, N. Alonso-Vante, “Influence of sp3-sp2 Carbon Nano-Domains on Metal/Support Interaction, Catalysts Durability and Catalytic Activity for the Oxygen Reduction Reaction,” ACS Appl. Mater. Interf., 8, (35), 23260-23269, (2016).
  135. Saul Perez Beltran, Perla B. Balbuena, and Gustavo E. Ramirez-Caballero, “Surface Structure and Acidity Properties of Mesoporous Silica SBA-15 Modified with Aluminum and Titanium: First Principles Calculations,” J. Phys. Chem. C, 120, 18105-18114, (2016).
  136. S. Perez Beltran, G. E. Ramirez-Caballero, and P. B. Balbuena, “Ethylene Carbonate Reduction on Lithiated Surfaces of Hydroxylated Amorphous Silicon Dioxide,” J. Electrochem. Soc., 167, (10), A2197-A2202, (2016).
  137. Shaima Nahreen, Supareak Praserthdam, Saul Perez Beltran, Perla B. Balbuena, Sushil Adhikari and Ram B. Gupta “Catalytic upgrading of methane to higher hydrocarbon in a non-oxidative chemical conversion,” J of Energy and Fuels, 30, 2584-2593 (2016).
  138. S. Praserthdam and P. B. Balbuena, “Effects of oxygen coverage, catalyst size, and core composition on Pt-alloy core-shell nanoparticles for the oxygen reduction reaction,” Catal. Sci. and Tech., 6, 5168-5177 (2016).
  139. Z. Liu, P. Balbuena, and P. P. Mukherjee, “Evaluating Silicene as a Potential Cathode Host to Immobilize Polysulfides in Lithium-Sulfur Batteries,”  J. Coord. Chem., 69, (11-13), 2090-2105, (2016).
  140. J. Ren, L. E. Camacho-Forero, D. Rossi, Y. Park, P. B. Balbuena, and D. H. Son, “In-situ Optical Measurement of the Rapid Li Intercalation and Deintercalation Dynamics in Colloidal 2D Layered TiS2 nanodiscs,” Nanoscale, 8, 11248-11255, (2016).
  141. A. Marzouk, P. B. Balbuena, F. El-Mellouhi, “Open Framework Allotropes of Silicon: Potential Anode materials for Na and Li-ion Batteries,” Electrochim. Acta, 207, 301-307 (2016).
  142. Kevin Leung, Fernando Soto, Kie Hankins, P. B. Balbuena, and Katharine L. Harrison, “Stability of Solid Electrolyte Interphase Components on Li metal and Reactive Anode Material Surfaces,” J. Phys. Chem. C, 120, 6302-6313, (2016).
  143. G. Ramos-Sanchez, G. Chen, A. R. Harutyunyan, and P. B. Balbuena, “Theoretical and experimental investigations of the Li storage capacity in single-walled carbon nanotube bundles,” RSC Advances, 6, 27260-27266, (2016).
  144. Jiamei Yu, Yufeng Wu, and Perla B. Balbuena, “Response of Metal Sites towards Water Effects on Post-Combustion CO2 Capture in Metal-Organic Frameworks,” ACS Sustainable Chemistry and Engineering, 4 (4), 2387-2394, (2016).
  145. Ethan Kamphaus and Perla B. Balbuena, “Long-Chain Polysulfide Retention at the Cathode of Li-S Batteries,”  J. Phys. Chem. C, 120 (8), 4296-4305, (2016).
  146. Zhixiao Liu, Samuel Bertolini, Partha Mukherjee, and Perla B. Balbuena, “Li2S Film Formation on Lithium Anode Surface of Li-S batteries,” ACS Appl. Mater. Interfaces, 8, (7), 4700-4708, (2016).
  147. Arthur D. Dysart, Juan C. Burgos, Aashutosh Mistry, Chien-Fan Chen, Zhixiao Liu, Perla B. Balbuena, Partha P. Mukherjee, Vilas G. Pol, “Towards Next Generation Lithium-Sulfur Batteries: Non-conventional Carbon Compartments/Sulfur Electrodes and Multi-scale Analysis,” J. Electrochem. Soc., 163, 5, A730-741, (2016).
  148. M.D. Forti, P.R. Alonso, P.H. Gargano, P.B. Balbuena, G.H. Rubiolo, “A DFT study of atomic structure and adhesion at the Fe(BCC)/Fe3O4 interfaces,” Surf. Sci., 647, 55–65, (2016).
  149. Jose L. Gomez-Ballesteros, Juan C. Burgos, Pin Ann Lin, Renu Sharma, and Perla B. Balbuena, “Nanocatalyst shape and composition during nucleation of single-walled carbon nanotubes,” RSC Advances, 5, 106377-106386, (2015).
  150. Fernando A. Soto, Yuguang Ma, Julibeth M. Martinez de la Hoz, Jorge M. Seminario, and Perla B. Balbuena, “Formation and Growth Mechanisms of Solid-Electrolyte Interphase Layers in Rechargeable Batteries,” Chem. Mater., 27 (23) 7990-8000 (2015).
  151. L. E. Camacho-Forero, T. W. Smith, S. Bertolini, and P. B. Balbuena, “Reactivity at the Lithium-Metal Anode Surface of Lithium-Sulfur Batteries,” J. Phys. Chem. C, 119 (48) 26828-26839 (2015).
  152. G. Ramos-Sanchez, S. Praserthdam, F. Godinez-Salomon, C. Barker, M. Moerbe, H.A. Calderon, L.A. Lartundo, M.A. Leyva, O. Solorza-Feria, and P.B. Balbuena “Challenges of modelling real nanoparticles: Ni@Pt Electrocatalysts for the Oxygen Reduction Reaction,” Phys. Chem. Chem. Phys., 17, 28286-28297, (2015).
  153. K. Omichi, G. Ramos-Sanchez, R. Rao, N. Pierce, G. Chen, P. B. Balbuena, and A. R. Harutyunyan “Origin of Excess Capacity in Lithium-Ion Batteries Based on Carbon Nanostructures ,” J. Electrochem. Soc., 162, A2106-A2115 (2015).
  154. S. Perez-Beltrán, G. E. Ramirez-Caballero, and P. B. Balbuena, “First Principles Calculations of Lithiation of a Hydroxylated Surface of Amorphous Silicon Dioxide,” J. Phys. Chem. C, 119, 16424-16431, (2015).
  155. Y. Ma, J. M. Martinez de la Hoz, I. Angarita, J. M. Berrio-Sanchez, L. Benitez, J. M. Seminario, Seoung-Bum Son, Se-Hee Lee, Steven M. George, C. M. Ban, and P. B. Balbuena, “Structure and Reactivity of Alucone-Coated Films on Si and LixSiy Surfaces,” ACS Appl. Mater. Inter., 7, 11948-11955, (2015).
  156. Jose L. Gomez-Ballesteros and Perla B. Balbuena, “Structure and Dynamics of Metallic and Carburized Catalytic Ni Nanoparticles: Effects on Growth of Single-Walled Carbon Nanotubes,” Phys. Chem. Chem. Phys., 17, 15056-15064, (2015).
  157. J. Ma, A. Habrioux, Y. Luo; G. Ramos-Sanchez, L. Calvillo, G. Granozzi, P. B. Balbuena, N. Alonso-Vante, “Electronic Interaction between Platinum Nanoparticles and Nitrogen-doped Reduced Graphene Oxide: Effect on the Oxygen Reduction Reaction,” J. of Mater. Chem. A, 3, 11891-11904, (2015).
  158. Daniel Rossi, Luis E. Camacho-Forero, Guadalupe Ramos-Sánchez, Jae Hyo Han, Jinwoo Cheon, Perla B. Balbuena and  Dong Hee Son,  “Anisotropic Electron-phonon Coupling in Colloidal Layered TiS2 Nanodiscs Observed via Coherent Acoustic Phonon,” J. Phys. Chem. C, 19, (13), 7436-7442, (2015).
  159. Z. Liu, D. Hubble, P. B. Balbuena, and P. P. Mukherjee, “Adsorption of Insoluble Polysulfides Li2Sx (x = 1, 2) on Li2S Surfaces,” Phys. Chem. Chem. Phys., 17, 9032-9039, (2015).
  160. Julibeth M. Martinez de la Hoz, Fernando A. Soto, and Perla B. Balbuena, “Effect of the Electrolyte Composition on SEI Reactions at Si Anodes of Li-Ion Batteries,” J. Phys. Chem. C, 119, 7060-7068, (2015).
  161. Julibeth M. Martinez de la Hoz and Perla B. Balbuena, “Small-Molecule Activation driven by Confinement Effects,” ACS Catalysis, 1, 215-224, (2015).
  162. Jiamei Yu and Perla B. Balbuena, “How impurities affect CO2 capture in metal-organic frameworks modified with different functional groups,” ACS Sustainable Chemistry and Engineering, 3 (1), 117-124, (2015).
  163. M. Picher, P. A. Linn, J. L. Gomez-Ballesteros, P. B. Balbuena, and R. Sharma, “Nucleation of Graphene and its Conversion to Single-Walled Carbon Nanotubes,” Nano Lett., 14, 6104-6108, (2014).
  164. G. Ramos-Sanchez, M. Albornoz, Y-H. Yu, Z. Cheng, V. Vasiraju, S. Vaddiraju, F. El Mellouhi, and P. B. Balbuena, “Organic Molecule-Functionalized Zn3P2 Nanowires for Photochemical H2 Production: DFT and Experimental Analyses,” Int. J. of Hydrogen Energy, 39, 19887-19898, (2014).
  165. H. A. Mera, J. L. Gomez-Ballesteros, and P. B. Balbuena, “Structure and Dynamics of Carbon Dioxide, Nitrogen, Water, and Their Mixtures in Metal Organic Frameworks,” J. Chem. Eng. Data, 59, 2973-2981, (2014).
  166. L. Benitez, D. Cristancho, J. M. Seminario, J. M. Martinez de la Hoz, and P. B. Balbuena, “Electron transfer through SEI layers formed on Si anodes of Li-ion batteries,” Electrochim.  Acta, 140, 250-257, (2014).
  167. J. C. Burgos and P. B. Balbuena, “Engineering Preferential Adsorption of Single-Walled Carbon Nanotubes on Functionalized ST-cut Surfaces of Quartz,” ACS Appl. Mater. Inter., ACS Appl. Mater. Inter., 6 (15) 12665-12673, (2014).
  168. A. Javier, D. Li, J. Cruz, E. Binamira-Soriaga, P. B. Balbuena, and M. P. Soriaga,   “Electrode-Surface C-H Activation/Metalation: 2,3-Dimethyl-1,4-Dihydroxybenzene on Pd(pc) and Pd(111) Studied by TLE, HREELS and DFT,” Dalton Transactions, 43, 14798-14805, (2014).
  169. Julibeth M. Martinez de la Hoz and Perla B. Balbuena, “Reduction Mechanisms of Additives on Si Anodes of Li-Ion Batteries,” Phys. Chem. Chem. Phys., 16, 17091-17098 (2014).
  170. R. Gonzalez-Huerta, G. Ramos-Sanchez, and P. B. Balbuena, “Oxygen Evolution in Co-doped RuO2 and IrO2: Experimental and DFT Insights to Diminish PEM Electrolysis Overpotential,” J. Power Sources,268, 69-76 (2014).
  171. Perla B. Balbuena, “Electrolyte Materials: Issues and Challenges,” Review on Electrochemical Storage Materials and Technology, AIP Conf. Proc.  1597, 82-97 (2014).
  172. Yuguang Ma and Perla B. Balbuena, “DFT Study of Reduction Mechanisms of Ethylene Carbonate and Fluoroethylene Carbonate on Li+-adsorbed Si Clusters” J. Electrochem. Soc., 161, (8), E3097-E3109, (2014).
  173. Guadalupe Ramos-Sanchez and Perla B. Balbuena, “CO adsorption on Pt clusters supported on graphite,” J. Electroanal. Chem., 716, 23-30 (2014).
  174. J. C. Burgos, E. Jones, and P. B. Balbuena, “Dynamics of Topological Defects in Single-Walled Carbon Nanotubes during Catalytic Growth,” J. Phys. Chem. C, 118, 4808-4817, (2014).
  175. K. Leung, S. B. Rempe, M. E. Foster, Y. Ma, J. M. Martinez de la Hoz, N. Sai, and P. B. Balbuena, “Modeling Electrochemical Decomposition of Fluoroethylene Carbonate on Silicon Anode Surfaces in Lithium Ion Batteries,” J. Electrochem. Soc.,161, 3 A213-A221, (2014).
  176. G. Ramos-Sanchez, A. Callejas-Tovar, L. G. Scanlon, and P. B. Balbuena, “DFT  Analysis of Li Intercalation Mechanisms in Fe-Phthalocyanine Cathode of Li-ion Batteries,” Phys. Chem. Chem. Phys., 16, 743-752, (2014).
  177. J. M. Martinez de la Hoz, K. Leung, and P. B. Balbuena, “Reduction Mechanisms of Ethylene Carbonate on Si Anodes: Effects of Degree of Lithiation and Nature of Exposed Surface,” ACS Appl. Mat. and Interfaces, 5, 13457-13465, (2013).
  178. W. Lu, W. M. Verdegaal, J. Yu, P. B. Balbuena, H-K Jeong, and H-C Zhou, “Building multiple adsorption sites in porous polymer networks for carbon capture applications”, Energy and Environmental Science, 6, 3559-3564, (2013).
  179. Y. Ma, P. B. Balbuena, S.C. Ball, R. O’Malley, B. R. C. Theobald, E. L. Izzo, V. S. Murthi, and L. V. Protsailo, “Evolution of Structure and Activity of Alloy Electrocatalysts During Electrochemical Cycles- Combined Activity, Stability and Modelling Analysis of PtIrCo(7:1:7) and Comparison with PtCo(1:1),” J Phys. Chem. C, 117, 23224-23234, (2013).
  180. J. M. Martinez de la Hoz, G. E. Ramirez Caballero, and P. B. Balbuena, “Characterization of Electronic States inside Metallic Nanopores,”, J. Phys. Chem. C, 117, 18406-18413, (2013).
  181. M. E. Cervantes-Gaxiola, M. Arroyo-Albiter, A. Perez-Larios, P. B. Balbuena, and J. Espino-Valencia, “Experimental and theoretical study of NiMoW, NiMo, and NiW sulfide catalysts supported on an Al-Ti-Mg mixed oxide during the hydrodesulfurization of dibenzothiophene,” Fuel, 113, 733-743, (2013).
  182. J. Ma, A. Habrioux, C. Morais, A. Lewera, W. Vogel, Y. Verde-Gomez, G. Ramos-Sanchez, P. B. Balbuena, and N. Alonso-Vante, “Spectroelectrochemical probing of the strong interaction between platinum nanoparticles and graphitic domains of carbon,” ACS Catalysis, 3, 1940-1950, (2013).
  183. G. Ramos Sanchez and P. B. Balbuena, “Interactions of Platinum Clusters with a Graphite Substrate,” Phys. Chem. Chem. Phys., 15, (28), 11950-11959, (2013).
  184. D. A. Gomez-Gualdron, J. M. Beetge, and P. B. Balbuena, “Characterization of metal nanocatalyst state and morphology during simulated single-walled carbon nanotube growth,” J. Phys. Chem. C, 117, 12061-12070 (2013).
  185. Ju-Won Jeon, Yuguang Ma, Jared F. Mike, Lin Shao, Perla B. Balbuena, Jodie L. Lutkenhaus, “ Oxidatively Stable Polyaniline: Polyacid Electrodes for Pseudocapacitors,”  Phys. Chem. Chem. Phys. 15, 9654-9662, (2013).
  186. D. A. Gomez-Gualdron, J. M. Beetge, J. C. Burgos, and P. B. Balbuena, “Effects of precursor type on the CVD growth of single-walled carbon nanotubes,” J. Phys. Chem. C, 117, 10397-10409, (2013).
  187. Julibeth M. Martinez de la Hoz and Perla B. Balbuena, “Vibrational spectra of an RDX film over an aluminum substrate from molecular dynamics simulations and density functional theory,” J. Mol. Model., 19, 2773-2778, (2013).
  188. Rafael Callejas-Tovar, C. Alex Diaz, Julibeth M. Martinez de la Hoz, and Perla B. Balbuena, “Dealloying of Platinum-Based Alloy Catalysts: Kinetic Monte Carlo Simulations,” Electrochim. Acta, 101, 326-333, (2013).
  189. Juan C. Burgos and Perla B. Balbuena, “Preferential Adsorption of Zigzag Single-Walled Carbon Nanotubes on the ST-cut Surface of Quartz,” J. Phys. Chem. C, 117, 4639-4646, (2013).
  190. Diego Gomez-Gualdron and Perla B. Balbuena, “Characterization of Carbon Atomistic Pathways during Single-Walled Carbon Nanotube Growth on Supported Metal Nanoparticles,” Carbon,57, 298-309 (2013).
  191. Jiamei Yu and Perla B. Balbuena, “Water effects on post-combustion CO2 capture in Mg-MOF-74,” J. Phys. Chem. C, 117, 3383-3388, (2013).
  192. Jian-Rong Li, Jiamei Yu, Weigang Lu, Lin-Bing Sun, Julian Sculley, Perla B. Balbuena, and Hong-Cai Zhou, “Porous Materials with Pre-Designed Single-Molecular Traps for CO2 Capture,” Nature Comm., 4:1538, (2013).
  193. Julibeth M. Martinez de la Hoz and Perla B. Balbuena, “’Local surface structure effect on reactivity of molecules confined between metallic surfaces,” Phys. Chem. Chem. Phys., DOI: 10.1039/c2cp43517a, 15, 1647-1654, (2013).
  194. A. Javier, D. Li, P. B. Balbuena, and M. P. Soriaga, “Simulation of scanning      tunneling microscope image of benzene chemisorbed on a Pd(111) electrode surface by density functional theory,” Reports in Electrochemistry, 3, 1-5 (2013).
  195. F. A. Cabrales-Navarro, J. L. Gomez-Ballesteros, and P. B. Balbuena, “Molecular Dynamics Simulations of Metal-Organic Frameworks as Membranes for Gas Mixtures Separation,” J. Memb. Sci., 428, 241-250, (2013).
  196. M. Forti, P. B. Balbuena, and P. R. Alonso, ”Ab-initio studies on carburisation of Fe3Al based alloys,” Proc. Mat. Sci., 1, 191-198, (2012).
  197. A. Javier, Y-G Kim, J. H. Baricuatro, P. B. Balbuena, and M. P. Soriaga, “ The structure of benzoquinone chemisorbed on Pd(111): Simulation of EC-STM images and HREELS spectra by density functional theory,” Electrocatalysis, 3, 353-359, (2012).
  198. Ping Cui, Yuguang Ma, Huan-Huan Li, Bin Zhao, Jian-Rong Li, Peng Cheng,  Perla B. Balbuena, and Hong-Cai Zhou, “Multipoint Interactions Enhanced CO2 Uptake: A Zeolite-like Zinc-Tetrazole Framework with 24-Nuclear Zinc-Cages,” JACS, 134,18892-18895, (2012).
  199. Yuguang Ma and Perla B. Balbuena, “Window Effect on CO2/N2 Selectivity in Metal Organic Framework Materials,” Chem. Phys. Lett., 552, 136-140, (2012).
  200. Mario Wriedt, Julian P. Sculley, Andrey A. Yakovenko, Yuguang Ma, Gregory J. Halder, Perla B. Balbuena and Hong-Cai Zhou, “Low-energy selective capture of CO2 by predesigned elastic, single molecule receptor,” Angew. Chem. Int. Ed., 51, 9804-9808, (2012).
  201. Jinhee Park, Ying-Pin Chen, Jiamei Yu, Zhiyong U. Wang, Lin-Bing Sun, Perla B. Balbuena, and Hong-Cai Zhou, “A Versatile Metal-Organic Framework for Carbon Dioxide Capture as well as Excellent Cooperative Catalytic Activity,” Chem. Comm., 48, 9995-9997, (2012).
  202. Rafael Callejas-Tovar and Perla B. Balbuena, “Effect of Subsurface Vacancies on Oxygen Reduction Reaction Activity of Pt-Based Alloys,” J. Phys. Chem. C, 116, 14414-14422, (2012).
  203. Jiamei Yu, Yuguang Ma, and Perla B. Balbuena, “Evaluation of the Impact of H2O, O2, and SO2 on Post-combustion CO2 Capture in Metal-Organic Frameworks,” Langmuir, 28, 8064-8071, (2012).
  204. P. B. Balbuena, R. Callejas-Tovar, P. Hirunsit, J. M. Martínez de la Hoz, Y. Ma, and G. E. Ramírez-Caballero, “Evolution of Pt and Pt-alloy catalytic surfaces under oxygen reduction reaction in acid medium,” Top. Catal., 55, 322-335, (2012).
  205. G. E. Ramirez-Caballero, J. M. Martinez de la Hoz, and P. B. Balbuena, “p-n Junction at the Interface between Metallic Systems,” J. Phys. Chem. Lett.,3, 818-825, (2012). Slide share presentation can be viewed at http://www.slideshare.net/jpcoffice/jpcl-jz300111c-balbuena-presentation
  206. Rafael Callejas-Tovar, Wenta Liao, Julibeth M. Martinez de la Hoz, and Perla B. Balbuena, “Modeling oxidation of Pt-based alloy surfaces for fuel cell cathode electrocatalysts,” Royal Society of Chemistry, Catalysis Books Series, J. J. Spivey and M. Gupta, Eds., Vol. 24, 323-357, (2012).
  207. Yuguang Ma, Liliana Hernandez, Carlos Guadarrama Perez and Perla B. Balbuena, “Ethanol Reforming on Co (0001) Surfaces: A Density Functional Theory Study,” J. Phys: Chem. A, 116, 1409-1416 (2012).
  208. Diego A. Gómez-Gualdrón, Gilbert D. McKenzie, Juan F. J. Alvarado, and Perla B. Balbuena, “Dynamic Evolution of Supported Metal Nanocatalyst/Carbon Structure during Single-Walled Carbon Nanotube Growth,” ACS Nano, 6, 720-735 (2012).
  209. Rafael Callejas-Tovar, Wenta Liao, Hilda Mera, and Perla B. Balbuena, “Molecular dynamics simulations of surface oxidation on Pt and Pt/PtCo/Pt3Co nanoparticles supported over carbon,” J. Phys. Chem. C,115, 23768-23777, (2011).
  210. Rafael Callejas-Tovar and Perla B. Balbuena, “Molecular dynamics simulations of surface oxide-water interactions on Pt(111) and Pt/PtCo/Pt3Co(111),” Phys. Chem. Chem. Phys., 13, 20461-20470, (2011).
  211. Diego A. Gómez-Gualdrón, Juan C. Burgos, Jiamei Yu, and Perla B. Balbuena, “Carbon nanotubes: Engineering biomedical applications,” in A. Villaverde Editors, Nanoparticles in Translational Science and Medicine, Progress in Molecular Biology and Translational Science, Burlington: Academic Press, Vol. 104, pp.175-245, (2011).
  212. Julibeth M. Martínez de la Hoz and Perla B. Balbuena, “Geometric and electronic confinement effects on catalysis,” J. Phys. Chem. C, 115, 21324-21333, (2011).
  213. P. R. Alonso, P. H. Gargano, P.B. Bozzano, G.E. Ramírez-Caballero, P.B. Balbuena, and G. H. Rubiolo, “Combined ab initio and experimental study of A2 + L21 coherent equilibria in the Fe-Al-X (X = Ti, Nb, V) systems,” Intermetallics, 19, 1157-1167 (2011).
  214. Alnald C. Javier, Youn-Geun Kim, Joseph B. Soriaga, Perla B. Balbuena, and Manuel P. Soriaga, “STM and DFT studies of anion adsorption at well-defined surfaces: Pd(111) in sulfuric acid solution” Phil. Sci. Lett., 4, 18-23, (2011).
  215. Jian-Rong Li, Yuguang Ma, M. Colin McCarthy, Julian Sculley, Jiamei Yu, Hae-Kwon Jeong, Perla B. Balbuena, and Hong-Cai Zhou, “Carbon Dioxide Capture-Related Gas Adsorption and Separation in Metal-Organic Frameworks,” Coord. Chem. Rev.,255, 1791-1823, (2011).
  216. Juan C. Burgos, Erick Jones, and Perla B. Balbuena, “Effect of the metal-substrate interaction strength on the growth of single-walled carbon nanotubes,” J. Phys. Chem. C., 115, 7668-7675, (2011).
  217. Gustavo E. Ramírez-Caballero and Perla B. Balbuena, “Confinement-induced changes in magnetic behavior of a Ti monolayer on Pt,” Chem. Phys. Lett., 507, 117-121, (2011).
  218. Rafael Callejas-Tovar, Wenta Liao, Julibeth Martínez de la Hoz, and Perla B. Balbuena, “Molecular dynamics simulations of surface oxidation on Pt(111) and Pt/PtCo/Pt3Co(111)” J. Phys. Chem C.,115, 4104-4113, (2011).
  219. Jiamei Yu, Perla B. Balbuena, Joanne Budzien, and Kevin Leung, “Hybrid DFT functional-based static and molecular dynamics studies of excess electron in liquid ethylene carbonate,” J. Electrochem. Soc.,158, A400-410, (2011).
  220. Gustavo E. Ramírez-Caballero, Ashish Mathkari, and Perla B. Balbuena, “Confinement-induced polymerization of ethylene,” J. Phys. Chem C.,115, 2134-2139, (2011).
  221. S. Sitthisa, T. Sooknoi, Y. Ma, P. B. Balbuena, and D. E. Resasco, “Kinetics and mechanism of hydrogenation of furfuraldehyde on Cu/SiO2 catalysts,” J. of Catalysis, 277, 1-13 (2011).
  222. Diego A. Gómez-Gualdrón, Jin Zhao, and Perla B. Balbuena, “Nanocatalyst structure as a template to define chirality of nascent single-wall carbon nanotubes,” J. Chem. Phys.,134, 014705, (2011). Selected for the January 10, 2011 issue of Virtual Journal of Nanoscale Science & Technology, published by the American Institute of Physics and the American Physical Society, http://www.vjnano.org
  223. Kuanping Gong, Wei-Fu Chen, Kotaro Sasaki, Dong Su, Miomir B. Vukmirovic, Weiping Zhu, Elise L. Izzo, Carmen Perez-Acosta, Pussana Hirunsit, Perla B. Balbuena, and Radoslav R. Adzic, “Platinum monolayer electrocatalysts: Improving the activity for the oxygen reduction reaction with palladium interlayer on IrCo alloy core,” J. Electronal. Chem., 649,232-237, (2010) .
  224. Perla B. Balbuena, Sergio R. Calvo, Rafael Callejas-Tovar, Zhihui Gu, Gustavo Ramirez-Caballero, Pussana Hirunsit, and Yuguang Ma, “Challenges in the design of active and durable alloy nanocatalysts for fuel cells,” In “Theory and Experiment in Electrocatalysis,” Modern Aspects of Electrochemistry, Eds. P. B. Balbuena and V. R. Subramanian, Springer Science, NY, V. 50, p.351-396, (2010).
  225. G. E. Ramirez-Caballero, P. Hirunsit, and P. B. Balbuena, “Shell-anchor-core structures for enhanced stability and catalytic oxygen reduction activity,” J. Chem. Phys.,133, 134705, (2010).
  226. Julibeth M. Martinez de la Hoz, Diego F. Leon-Quintero, Pussana Hirunsit, and Perla B. Balbuena, “Evolution of a Pt(111) surface at high oxygen coverage in acid medium,” Chem. Phys. Lett., 498, 328-333, (2010).
  227. Gustavo E. Ramirez-Caballero and Perla B. Balbuena, “Confinement effects on alloy reactivity,” Phys. Chem. Chem. Phys.,12, 12466-12471, (2010).
  228. J. A. Ritter, H. Pan, and P. B. Balbuena, “Adsorption of binary gas mixtures in heterogenous carbon predicted by density functional theory: On the formation of adsorption azeotropes,” Langmuir, 26, 13968-13975 (2010).
  229. A. Javier, D. Li, P. B. Balbuena, and M. Soriaga, “Density functional study of benzoquinone     sulfonate adsorbed on a Pd(111) surface,” Electrocatalysis, 1, 159-162, (2010).
  230. Pussana Hirunsit and Perla B. Balbuena, “Stability of Pt monolayers on Ir-Co cores with and without a Pd interlayer,” J. Phys. Chem. C, 114, 13055-13060, (2010).
  231. L. G. Scanlon, L. R. Lucente, M. F. Lawson, J. W. Lawson, J. P. Fellner, W. A. Feld, P. B. Balbuena, N. Munichandraiah and H. Xiao, “Low energy of activation lithium-ion conducting channel,” ECS Transactions, 25, 163-167, (2010).
  232. Yuguang Ma and Perla B. Balbuena, “Role of Iridium in Pt-based Alloy Catalysts for the ORR: Surface Adsorption and Stabilization Studies,” J. Electrochem. Soc.,157 (6), B959-B963, (2010).
  233. Juan C. Burgos, Humberto Reyna, Boris I. Yakobson and Perla B. Balbuena, “Interplay of Catalyst Size and Metal-Carbon Interactions on the Growth of Single-Wall Carbon Nanotubes,” J. Phys. Chem. C, 114, 6952-6958, (2010).
  234. Gustavo  E. Ramirez-Caballero, Yuguang Ma, Rafael Callejas-Tovar, and Perla B. Balbuena, “Surface segregation and stability of core-shell alloy catalysts for oxygen reduction in acid medium,” Phys. Chem. Chem. Phys., 12, 2209-2218, (2010).
  235. Carlos Guadarrama-Perez, Julibeth Martinez de la Hoz, and Perla B. Balbuena, “Theoretical Infrared and Terahertz Spectra of an RDX/Aluminum Complex,” J. Phys. Chem. A., 2284-2292, (2010).
  236. Gustavo E. Ramirez-Caballero and Perla B. Balbuena, “Dissolution-resistant core-shell materials for acid medium oxygen reduction electrocatalysts,” J. Phys. Chem. Letters,1, 724-728, (2010).
  237. Morgana A. Ribas, Ding Feng, Perla B. Balbuena, and Boris I. Yakobson, “Nanotube Nucleation versus Carbon-Catalyst Adhesion—Probed by MD,”J. Chem. Phys., 131, 224501, (2009).
  238. Yuguang Ma and Perla B. Balbuena, “Surface adsorption and stabilization effect of Iridium in Pt-based alloy catalysts for PEM fuel cell cathodes,” ECS Transactions, 25, 1, 1037-1044, (2009).
  239. Pussana Hirunsit and Perla B. Balbuena, “Effects of water and electric field on atomic oxygen adsorption on PtCo alloys,” Surf. Sci.,603, 3239-3248, (2009).
  240. Gustavo E. Ramirez-Caballero, Perla B. Balbuena, Paula R. Alonso, Pablo H. Gargano, and Gerardo H. Rubiolo “Carbon adsorption and absorption in the (111) L12 Fe3Al surface,” J. Phys Chem. C., 113, 18321-18330, (2009).
  241. Paula R. Alonso, Pablo H. Gargano, Gustavo E. Ramirez-Caballero, Perla B. Balbuena, and Gerardo H. Rubiolo, “First principles calculation of L21 +A2 coherent equilibria in the Fe-Al-Ti system,” Physica B,404, 2845-2847, (2009).
  242. Gustavo E. Ramirez-Caballero, Juan C. Burgos, and Perla B. Balbuena, “Growth of carbon structures on stepped (211) cobalt surfaces,” J. Phys. Chem. C,113, 15658-15666, (2009).
  243. Julibeth M. Martinez De La Hoz, Rafael Callejas-Tovar and Perla B. Balbuena, “Size effect on the stability of Cu-Ag nanoalloys,” Mol. Sim., 35, 785-794, (2009).
  244. Diego A. Gómez-Gualdrón and Perla B. Balbuena, “Growth of chiral single-walled carbon nanotubes in the presence of a cobalt cluster,” Nanotechnology, 20, 215601, (2009).
  245. Gustavo Ramirez-Caballero and Perla B. Balbuena, “Effect of confinement on oxygen adsorbed between Pt(111) surfaces,” J. Phys. Chem. C, 113, 7851-7856, (2009).
  246. L. G. Scanlon, W. A. Feld, P. B. Balbuena, G. Sandi, X. Duan, K. A. Underwood, N. Hunter, J. Mack, M. A. Rottmayer, and M. Tsao, “Hydrogen storage based on physisorption,” J. Phys. Chem. B.,113, 4708-4717, (2009).
  247. Pussana Hirunsit and Perla B. Balbuena, “Surface atomic distribution and water adsorption on PtCo alloys,” Surf. Sci., 603, 911-919, (2009).
  248. Yuguang Ma and Perla B. Balbuena, “Surface segregation in bimetallic Pt3M (M=Fe, Co, Ni) alloys with adsorbed oxygen,” Surf. Sci., 603, 349-353, (2009).
  249. Diego A. Gómez-Gualdrón and Perla B. Balbuena, “Effect of metal cluster-cap interactions on the catalyzed growth of single-wall carbon nanotubes,” J. Phys. Chem. C,113, 698-709, (2009).
  250. P. B. Balbuena, Y. Wang, E. J. Lamas, S. R. Calvo, L. A. Agapito, J. M. Seminario, “Reactivity of bimetallic nanoclusters toward the oxygen reduction in acid medium.”  In “Device and Materials Modelling in PEM Fuel Cells”, S. J. Paddison , K. S. Promislow, Editor, Topics in Applied Physics, Vol. 113, pp. 509-532, Springer, (2009). http://www.springer.com/engineering/power+engineering/book/978-0-387-78690-2
  251. Yuguang Ma and Perla B. Balbuena, “Kinetic model of surface segregation in Pt-based alloys,” J. Chem. Theory and Comp., 4, 1991-1995, (2008).
  252. Kevin Lamonte, Diego A. Gómez Gualdrón, Fredy A. Cabrales-Navarro, Lawrence G. Scanlon, Giselle Sandi, William Feld, and Perla B. Balbuena, “Molecular dynamics simulations of H2 adsorption in tetramethyl ammonium lithium phthalocyanine crystalline structures,” J. Phys. Chem. B,112, 15775-15782, (2008).
  253. Diego A. Gómez-Gualdrón and Perla B. Balbuena, “The role of cap chirality on the mechanism of growth of single-wall carbon nanotubes,” Nanotechnology, 19, 485604 (2008). Highlighted article: http://nanotechweb.org/cws/article/lab/36963
  254. Rafael Callejas-Tovar and Perla B. Balbuena, “Oxygen adsorption and surface segregation in (211) surfaces of Pt(shell)/M(core) and Pt3M (M=Co, Ir) alloys,” Surf. Science, 602, 3531-3539, (2008).
  255. Perla B. Balbuena, Wendy Blocker, Rachel M. Dudek, Fredy A. Cabrales Navarro, and Pussana Hirunsit, “Vibrational spectra of anhydrous and monohydrated caffeine and theophylline molecules and crystals,” J. Phys.Chem A, 112, 10210-10219, (2008).
  256. Yuguang Ma and P. B. Balbuena, “Surface properties and dissolution trends of Pt3M alloys in the presence of adsorbates,” J. Phys. Chem. C, 112, 14520-14528, (2008).
  257. Jin Zhao and P. B. Balbuena, “Effect of nanotube cap on the aromaticity of single-wall carbon nanotubes,” J. Phys. Chem. C, 112, 13175-13180, (2008).
  258. P. Hirunsit and P. B. Balbuena, “Addition reactions of alkyl and carboxyl radicals to vinylidene fluoride,”J. Phys. Chem. A, 112, 4483-4489, (2008).
  259. G. E. Ramirez-Caballero and P. B. Balbuena, “Surface segregation of core atoms in core-shell structures,” Chem. Phys. Lett., 456, 64-67, (2008).
  260. F. Tarazona-Vasquez and P. B. Balbuena, “Pt(II) uptake by dendrimer outer pockets: 2. Solvent-mediated complexation,” J. Phys. Chem. B., 112, 4182-4193, (2008).
  261. F. Tarazona-Vasquez and P. B. Balbuena, “Pt(II) uptake by dendrimer outer pockets: 1. Solventless ligand exchange reaction,” J. Phys. Chem. B., 112, 4172-4181, (2008).
  262. Z. Gu and P. B. Balbuena, “Atomic oxygen absorption into Pt-based alloy subsurfaces,” J. Phys. Chem. C, 112, 5057-5065, (2008).
  263. J. Zhao and P. B. Balbuena, “Effect of nanotube length on the aromaticity of single-wall carbon nanotubes,” J. Phys. Chem. C, 112, 3482-3488, (2008).
  264. Y. Ma and P. B. Balbuena, “Pt-surface segregation in bimetallic Pt3M alloys: A density functional theory study,” Surf. Sci., 602, 107-113, (2008).
  265. Z. Gu and P. B. Balbuena, “Chemical environment effects on the atomic oxygen absorption into Pt(111) subsurfaces,” J. Phys. Chem  C, 111, 17388-17396, (2007).
  266. Santiago Aparicio-Martinez and Perla B. Balbuena, “On the properties of Aqueous Amide Solutions through Classical Molecular Dynamics Simulations ,” Mol. Sim., 33, 925-938, (2007).
  267. Sergio R Calvo and Perla B. Balbuena, “Theoretical analysis of reactivity on Pt(111) and Pt-Pd(111) alloys,” Surf. Sci.,601, 4786-4792, (2007).
  268. P. Hirunsit and P. B. Balbuena, “Effects of confinement on small water clusters structure and proton transfer,” J. Phys. Chem  A, 111, 10722-10731, (2007).
  269. Diego A. Gómez Gualdrón and Perla B. Balbuena, “Classical Molecular Dynamics of Clathrate- Methane-Water-Kinetic Inhibitor Composite Systems,” J. Phys. Chem. C, 111, 15554-15564, (2007).
  270. Y. Ma and P. B. Balbuena, “OOH dissociation on Pt clusters,” Chem. Phys. Lett., 447,289-294, (2007).
  271. Y. Ma and P. B. Balbuena, “Density Functional Theory Approach for Improving the Catalytic Activity of a Biomimetic Model based on the Fe-Only Hydrogenase Active Site,” J. Electroanal. Chem., 607, 3-9 (2007).
  272. Zhihui Gu and Perla B. Balbuena, “Absorption of atomic oxygen into subsurfaces of Pt(100) and Pt(111): Density functional theory study,” J. Phys. Chem. C., 111, 9877-9883, (2007).
  273. A. Martinez-Limia, J. Zhao, and P. B. Balbuena, “Molecular dynamics study of the initial stages of catalyzed single-wall carbon nanotubes growth: Force field development ,”J. Mol. Modeling, 13, 595-600 (2007).
  274. Yuguang Ma and Perla B. Balbuena, “Designing Oxygen Reduction Catalysts: Insights from Metalloenzymes,” Chem. Phys. Lett., 440, 130-133, (2007).
  275. Yuguang Ma and Perla B. Balbuena, “Catalytic Activity Tuning of a Biomimetic HO-FeV=O Oxidant for Methane Hydroxylation by Substituents on Aromatic Rings: A Theoretical Study,” J. Phys. Chem. B., 111, 2711-2718, (2007).
  276. F. Tarazona-Vasquez and P. B. Balbuena, “Dendrimer-Tetrachloroplatinate Precursor Interactions. 2. Non Covalent Binding in PAMAM Outer Pockets,” J. Phys. Chem. A, 111, 945-953, (2007).
  277. F. Tarazona-Vasquez and P. B. Balbuena, “Dendrimer-Tetrachloroplatinate Precursor Interactions. 1. Hydration of Pt(II) Species in PAMAM Outer Pockets,” J. Phys. Chem. A, 111, 932-944, (2007).
  278. P. Hirunsit and P. B. Balbuena, “The effects of confinement on water structure and dynamics: A molecular simulation study,” J. Phys. Chem. C, 111, 1709-1715, (2007).
  279. Diego A. Gomez Gualdron, Santiago Aparicio-Martinez, and Perla B. Balbuena, “Computational studies of structure and dynamics of clathrate inhibitor monomers in solution,” Ind. and Eng. Chem. Res., 46, 131-142, (2007).
  280. S. R. Calvo and P. B. Balbuena, “Density functional theory analysis of reactivity of PtxPdy alloy clusters,” Surf. Sci., 601, 165-171, (2007).
  281. Y. Zhang, L. G. Scanlon, M. A. Rottmayer, and P. B. Balbuena, “Computational investigation of adsorption of molecular hydrogen on lithium-doped corannulene ,” J. Phys. Chem. B, 110, 22532-22541, (2006).
  282. L. R. Saenz, P. B. Balbuena, and J. M. Seminario, “Platinum testbeds: Interaction with oxygen,” J. Phys. Chem., 110, 11968-11974, (2006).
  283. E. J. Lamas and P. B. Balbuena “Oxygen Reduction on Pd0.75Co0.25 (111) and Pt0.75Co0.25 (111) Surfaces: an Ab Initio Comparative Study,” J. Chem. Theory and Comp., 2, 1388-1394, (2006).
  284. P. B. Balbuena, S. R. Calvo, E. J. Lamas, P. F. Salazar, and J. M. Seminario, “Adsorption and dissociation of H2O2 on Pt and Pt alloy clusters and surfaces,” J. Phys. Chem. B, 110, 17452-17459, (2006).
  285. Z. Gu and P. B. Balbuena “Dissolution of oxygen reduction electrocatalysts in acidic environment: Density functional theory study,” J. Phys. Chem. A, 110, 9783-9787, (2006).
  286. E. J. Lamas and P. B. Balbuena ” Molecular Dynamics Studies of a Model Polymer-Catalyst-Carbon Interface,” Electrochim. Acta, 51, 5904-5911, (2006).
  287. S. Aparicio-Martinez, K. R. Hall, and P. B. Balbuena ” Theoretical Study on the Properties of Linear and Cyclic Amides in Gas Phase and Water Solution,” J. Phys. Chem. A, 110, 9183-9193, (2006).
  288. Gustavo E. Ramirez Caballero and Perla B. Balbuena ” Surface segregation phenomena in Pt-Pd nanoparticles: Dependence on nanocluster size,” Molecular Simulation, 32, 297-303, (2006).
  289. L. G. Scanlon, P. B. Balbuena, Y. Zhang, G. Sandi, C. K. Back, W. A. Feld, J. Mack, M. A. Rottmayer, and J. L. Riepenhoff ” Investigation of corannulene for molecular hydrogen storage via computational chemistry and experimentation,” J. Phys. Chem. B, 110, 7688-7694, (2006).
  290. L. Yan, P. B. Balbuena, and J. M. Seminario ” Perfluorobutane Sulfonic Acid Hydration and Interactions with O2 Adsorbed on Pt3,” J. Phys. Chem. A., 110, 4574-4581, (2006).
  291. Perla B. Balbuena, Jin Zhao, Shiping Huang, Yixuan Wang, Nataphan Sakulchaicharoen, and Daniel E. Resasco, “Role of the catalyst in the growth of single-wall carbon nanotubes,” J. of Nanoscience and Nanotechnology, 6, 1247-1258, (2006).JNN-cover page.pdf
  292. J. Zhao and P. B. Balbuena ” Structural and reactivity properties of finite length cap-ended single-wall carbon nanotubes,” J. Phys. Chem. A., 110, 2771-2775, (2006).
  293. Z. Gu, Y. Wang, and P. B. Balbuena, ” Does the decomposition of peroxydicarbonates and diacyl peroxides proceed in a stepwise or concerted pathway?,” J. Phys. Chem. A., 110, 2448-2454, (2006).
  294. Y. Wang and P. B. Balbuena, “Design of Oxygen Reduction Bimetallic Catalysts: Ab initio-Derived Thermodynamic Guidelines,” J. Phys. Chem. B., 109, 18902-18906, (2005).
  295. J. M. Seminario, L. A. Agapito, L. Yan, and P. B. Balbuena, “Density Functional Theory Study of Adsorption of OOH on Pt-Based Bimetallic Clusters Alloyed with Cr, Co, and Ni,” Chem. Phys. Lett., 410, 275-281, (2005).
  296. Y. Wang and P. B. Balbuena, “Potential Energy Surface Profile of the Oxygen Reduction Reaction on a Pt Cluster: Adsorption and Decomposition of OOH and H2O2,” J. Chem. Theory and Comp.,1, 935-943, (2005).
  297. F. Tarazona-Vasquez and P. B. Balbuena, “Complexation of Cu(II) ions with the Lowest Generation Poly(amidoamine)-OH Dendrimers: A Molecular Simulation Study,” J. Phys. Chem. B, 109, 12480-12490, (2005).
  298. Y. Zhang, Y. Wang, L. G. Scanlon, and P. B. Balbuena, “Ab initio and classical molecular dynamics studies of the dilithium phthalocyanine/pyrite interfacial structure,” J. Electrochem. Soc., 152, 10, A1955-A1962, (2005).
  299. J. Zhao, A. Martinez-Limia, and P. B. Balbuena, “Understanding catalysed growth of single-wall carbon nanotubes,” Nanotechnology, 16, S575-S581, (2005).
  300. Z. Gu and P. B. Balbuena, “Structural characterization of Pt nanoclusters deposited on graphite: Effects of substrate and surrounding medium,” Cat. Today, 105, 152-161 (2005).
  301. S. R. Calvo and P. B. Balbuena, “Molecular dynamics studies of phonon spectra in mono- and bimetallic nanoclusters,” Surf. Sci, 581, 213-224, (2005).
  302. Y. Wang and P. B. Balbuena, “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?,” J. Phys.Chem B, 109, 14896-14907, (2005).
  303. P. B. Balbuena, E. J. Lamas, and Y. Wang “Molecular modeling studies of polymer electrolytes for power sources,” Electrochimica Acta, 50, 3788-3795 (2005).
  304. Y. Wang and P. B. Balbuena, “Theoretical studies on co-solvation of Li-ion and solvent reductive decomposition in binary mixtures of aliphatic carbonates,” Int. J. Quantum Chem. 102, 724-733, (2005).
  305. S. Calvo, D. S. Mainardi, A. P. J. Jansen, J. J. Lukkien, and P. B. Balbuena, “Test of a Mechanism for O2 Electroreduction on Pt(111) via Dynamic Monte Carlo Simulations.”  In “Power Sources Modeling”, R. G. Jungst, J. W. Weidner, B. W. Liaw, and K. Nechev , Eds., Pennington, NJ, p. 238, (2005).
  306. Y. Wang and P. B. Balbuena, “Combined ab initio quantum mechanics and classical molecular dynamics studies of polymer electrolytes: Competitive solvation of Li+ and LiCF3SO3,” J. Phys. Chem. B, 108, 15694-15702, (2004).
  307. S. R. Calvo,  R. J. LeBlanc,  C. T. Williams, and P. B. Balbuena, “Molecular dynamics simulations of cinchonidine-modified platinum in ethanol: Comparisons with surface studies,” Surf. Sci., 563, 57-73, (2004).
  308. P. B. Balbuena, D. Altomare, N. Vadlamani, S. Bingi, L. A. Agapito, and J. M. Seminario, “Adsorption of O, OH, and H2O on Pt-based bimetallic clusters alloyed with Co, Cr, and Ni,” J. Phys. Chem. A, 108, 6378, (2004).
  309. F. Tarazona-Vasquez and P. B. Balbuena, “Complexation of the Lowest Generation Poly(amidoamine)-NH2 Dendrimers with Metal Ions, Metal Atoms, and Cu(II)-Hydrates: An ab Initio Study,” J. Phys. Chem. B, 108, 15982-15991, (2004).
  310. F. Tarazona-Vasquez and P. B. Balbuena, “Ab Initio Study of the Lowest Energy Conformers and IR spectra of Poly(amidoamine)-G0 Dendrimers,” J.  Phys. Chem. B, 108, 15992-16001, (2004).
  311. Y. Wang and P. B. Balbuena, “Roles of proton and electric field in the electroreduction of O2 on Pt(111) surfaces: Results of an ab initio molecular dynamics study ,” J. Phys. Chem. B, 108, 4376-4384, (2004).
  312. Y. Zhang, P. R. Alonso, A. Martinez-Limia, L. G. Scanlon, and P. B. Balbuena,  “Crystalline structure and Lithium-Ion Channel Formation in Self-Assembled Di-lithium Phtalocyanine: Theory and Experiments,”  J. Phys. Chem. B., 108, 4659-4668, (2004).
  313. L. G. Scanlon, L. R. Lucente, W. A. Feld, G. Sandi, P. B. Balbuena, P. R. Alonso, and A. Turner,  “Composite cathode with Li2Pc,” J. Electrochem. Soc., 151, A1338, (2004).
  314. Y. Wang and P. B. Balbuena, “Theoretical Studies on the Structure, Association, and Solvation: Implication to SEI Layer Phenomena.”  In “Lithium-Ion Batteries: Solid-Electrolyte Interphase”, P. B. Balbuena and Y. Wang, Eds., Imperial College Press, London, 2004, p.365.
  315. Y. Wang and P. B. Balbuena, “Theoretical Insights into the SEI Components and Formation Mechanism: Density Functional Theory Studies.”  In “Lithium-Ion Batteries: Solid-Electrolyte Interphase”, P. B. Balbuena and Y. Wang, Eds., Imperial College Press, London, 2004, p. 227.
  316. H. Ploehn, P. Ramadass, R. E. White, D. Altomare, and P. B. Balbuena, “Continuum and Statistical Mechanics-Based Models for Solid Electrolyte Interfaces in Lithium-Ion Batteries.” In “Lithium-Ion Batteries: Solid-Electrolyte Interphase”, P. B. Balbuena and Y. Wang, Eds., Imperial College Press, London, 2004, p.276.
  317. D. S. Mainardi and P. B. Balbuena, “Hydrogen and Oxygen Adsorption on Rhn (n =1-6) Clusters” J. Phys. Chem. A., 107, 10370-10380, (2003).
  318. Z. Gu, G. Sandi, and P. B. Balbuena, “Molecular dynamics characterization of polymer confinement in nanocomposite catalytic membranes,” J. New Mat. Electrochem. Sys., 7, 7-12, (2004).
  319. D. S. Mainardi, S. Calvo, A. P. J. Jansen, J. J. Lukkien, and P. B. Balbuena, “Dynamic Monte Carlo Simulations of O2 Adsorption and Reaction on Pt (111),” Chem. Phys. Lett., 382, 553-560, (2003).
  320. P. B. Balbuena, D. Altomare, L. A. Agapito, and J. M. Seminario, “Theoretical analysis of oxygen adsorption on Pt-based clusters alloyed with Co, Ni, or Cr embedded in a Pt matrix,” J. Phys. Chem. B, 107, 13671-13680, (2003).
  321. E. J. Lamas and P. B. Balbuena, “Adsorbate effects on structure and shape of supported nanoclusters: A molecular dynamics study,” J. Phys. Chem. B, 107, 11682-11689, (2003).
  322. S-P. Huang, D. S. Mainardi,  and P. B. Balbuena, “Structure and dynamics of graphite-supported nanoclusters,” Surf. Sci., 545, 163-179, (2003).
  323. Y. Wang and P. B. Balbuena, “Adsorption and 2-Dimensional Association of Lithium Alkyl Dicarbonates on the Graphite Surface through O-•••Li+••••p (arene) Interactions,” J. Phys. Chem. B, 107, 5503-5510, (2003).
  324. T. Li and P. B. Balbuena, “Oxygen Reduction on a Platinum Cluster,” Chem. Phys. Lett., 367, 439-447, (2003).
  325. Y. Wang and P. B. Balbuena, “Association of Lithium Alkyl Dicarbonates through O..Li..O Interactions,” J. Phys. Chem. A, 106, 9582-9594, (2002).
  326. S-P. Huang and P. B. Balbuena, “Melting of bimetallic Cu-Ni nanoclusters,” J. Phys. Chem. B, 106, 7225-7336, (2002).
  327. Y. Wang and P. B. Balbuena, “Theoretical insights into the reductive decompositions of propylene carbonate and vinylene carbonate: Density functional theory studies,” J. Phys. Chem. B,  106, 4486-4495, (2002).
  328. Y. Wang, S. Nakamura, K. Tasaki, and P. B. Balbuena, “Theoretical studies to understand surface chemistry on carbon anodes for lithium-ion batteries: How does vinylene carbonate play its role as an electrolyte additive?,” J. Am. Chem. Soc., 124, 4408-4421, (2002).
  329. S-P. Huang and P. B. Balbuena, “Platinum nanoclusters on graphite substrates: A molecular dynamics study,” Mol. Phys., 100, 2165-2174, (2002).
  330. Y. Wang and P. B. Balbuena, “Associations of alkyl carbonates: Intermolecular CH…O interactions,” J. Phys. Chem. A, 105, 9972-9982, (2001).
  331. Y. Wang, S. Nakamura, M. Ue, and P. B. Balbuena, “Theoretical studies to understand surface chemistry on carbon anodes for lithium-ion batteries: Reduction mechanisms of ethylene carbonate,” J. Am. Chem. Soc., 123, 11708-11718, (2001).
  332. T. Li, A. Wlaschin, and P. B. Balbuena, “Theoretical studies of proton transfer in water and model polymer electrolyte systems,” Ind. and Eng. Chem. Res., 40, 4789-4800, (2001).
  333. T. Li and P. B. Balbuena, “Computational studies of the interactions of oxygen with platinum clusters,” J. Phys. Chem. B., 105, 9943-9952, (2001).
  334. D. S. Mainardi and P. B. Balbuena, “Surface segregation in bimetallic nanoclusters: Geometric and thermodynamic effects,” Int. J. of Quantum Chem., 85, 580-591 (2001).
  335. P.A. Derosa, J. M. Seminario, and P. B. Balbuena, “Properties of Small Bimetallic Ni-Cu Clusters,” J. Phys. Chem. A, 105, 7917-7925 (2001).
  336. D. S. Mainardi and P. B. Balbuena, “Monte Carlo Simulations of Cu-Ni Nanoclusters: Surface Segregation Studies,” Langmuir, 17, 2047-2050, (2001).
  337. A. Marquez and P. B. Balbuena, “Molecular Dynamics study of graphite/electrolyte interfaces,” J. Electrochem. Soc., 148, A624-A635, (2001).
  338. T. Li and P. B. Balbuena, “Theoretical studies of the reduction of ethylene carbonate,” Chem. Phys. Lett,, 317, 422-430, (2000).
  339. L. A. F. Coelho, A. Marchut, J. V. de Oliveira, and P. B. Balbuena, “Theoretical studies of energetics and diffusion of aromatic compounds in supercritical carbon dioxide,” Ind. and Eng. Chem. Res.,39, 227-235, (2000).
  340. P. A. Derosa and P. B. Balbuena, “A lattice-gas model study of lithium intercalation in graphite,” J. Electrochem. Soc., 146, 3630-3638, (1999).
  341. H. Pan, J. A. Ritter and P. B. Balbuena, “Binary isosteric heats of adsorption predicted from density functional theory,” Langmuir, 15, 4570-4578, (1999).
  342. T. Li and P. B. Balbuena, “Theoretical studies of lithium perchlorate in ethylene carbonate, propylene carbonate, and their mixtures,” J. Electrochem. Soc., 146, 3613-3622, (1999).
  343. P. B. Balbuena, P. A. Derosa and J. M. Seminario, “Density Functional Theory of Copper Clusters,” J. Phys. Chem B, 103, 2830-2840, (1999).
  344. P. B. Balbuena L. Wang, T. Li and P. A. Derosa, ” Ab initio and molecular dynamics studies of cation-water interactions,” in Molecular dynamics: from classical to quantum methods, Vol. 7, Theoretical and Computational Chemistry Book Series, Eds. P. B. Balbuena and J. M. Seminario, Elsevier Science Publishers, p. 431-469, (1999).
  345. H. Pan, J. A. Ritter and P. B. Balbuena, “Examination of the approximations used in determining the isosteric heat of adsorption from the Clausius-Clapeyron equation,” Langmuir, 14, 6323-6327, (1998).
  346. A. Marquez, A. Vargas and P. B. Balbuena, “Computational studies of lithium intercalation in model graphite in the presence of tetrahydrofuran,” J. Electrochem. Soc., 145, 3328-3334, (1998).
  347. H. Pan, J. A. Ritter and P. B. Balbuena ,”Isosteric Heats of Adsorption on Carbon Predicted by Density Functional Theory,”Ind. and Eng. Chem. Res.., 37,1159-1166, (1998).
  348. P. B. Balbuena, K. P. Johnston, P. J. Rossky and Jin-Kee Hyun,” Aqueous Ion Transport Properties and Water Reorientation Dynamics from Ambient to Supercritical Conditions,” J. Phys. Chem B, 102, 3806-3814, (1998).
  349. L. W. Flanagin, P. B. Balbuena, K.P. Johnston and P. J. Rossky,” Ion Solvation in Supercritical Water Based on an Adsorption Analogy,” J. Phys. Chem B, 101, 7998-8005, (1997).
  350. G. E. Bennett, P. B. Balbuena, K.P. Johnston and P. J. Rossky,” Continuum Electrostatic Model for Ion Solvation and Relative Acidity of HCl in Supercritical Water,” J. Am. Chem. Soc., 118, 6746-6752, (1996).
  351. P. B. Balbuena, K. P. Johnston and P. J. Rossky, “Molecular Dynamics Simulation of Electrolyte Solutions in Ambient and Supercritical Water: I. Ion Solvation,” J. Phys. Chem, 100, 2706, (1996).
  352. P. B. Balbuena, K. P. Johnston and P. J. Rossky, “Molecular Dynamics Simulation of Electrolyte Solutions in Ambient and Supercritical Water: II. Relative Acidity of HCl.,” J. Phys. Chem., 100, 2716-2722, (1996).
  353. P. B. Balbuena and J. M. Seminario, ” DFT study of Nickel: towards the MD simulation of the nickel-water interface,” in Recent Developments and Applications of Density Functional Theory, Vol. 4, Theoretical and Computational Chemistry Book Series, Ed. J. M. Seminario, Elsevier Science Publishers, p. 649-677, (1996).
  354. L. W. Flanagin, P. B. Balbuena, K. P. Johnston and P. J. Rossky, “Temperature and density effects on an SN2 reaction in supercritical water,” J. Phys. Chem., 99, 5196-205, (1995).
  355. P. B. Balbuena, K. P. Johnston and P. J. Rossky, “Computer simulation of an SN2 reaction in supercritical water,” J. Phys. Chem., 99, 1554-65, (1995).
  356. K. P. Johnston, P. B. Balbuena, T. Xiang and P. J. Rossky,  “Simulation and spectroscopy of solvation in water from ambient to supercritical conditions,” in Innovations in Supercritical Fluids, Eds. K. W. Hutchenson and N. R. Foster, ACS Symposium Series, No. 608, Chapter 5, Chapter 5, 77-92, (1995).
  357. P. B. Balbuena, L. W. Flanagin, K. P. Johnston and P. J. Rossky, “Solvation of species of varying polarity in supercritical water: a computer simulation study,” in Physical chemistry of aqueous solutions (Proceedings of the 12th Int. Conf. on the Properties of Water and Steam) Eds. H. J. White Jr., J.  V. Sengers, D. B. Neumann and J. C. Bellows, Beggell House, NY, 595-601, (1995).
  358. P. B. Balbuena and J. M. Seminario, “Density Functional Theory: further applications,” in Density Functional Theory: a tool for chemistry, Eds. J.M. Seminario and P.Politzer, Elsevier Science Publishers, 383-401, (1995).
  359. P. B. Balbuena, K. P. Johnston and P. J. Rossky , “Molecular Simulation of a Chemical Reaction in Supercritical Water,” J. Am. Chem. Soc., 116, 2689-90, (1994).
  360. P. B. Balbuena, K. E. Gubbins , S. Jiang and S. Sowers, “The role of molecular modeling in adsorption : design of adsorbents for trace removal,” Adsorption News, Vol. 4, No. 2, 1994, 6-7.
  361. S. Jiang, P. B. Balbuena and K. E. Gubbins, “Theory of adsorption of  trace components,” J. Phys. Chem., 98, 2403-11, (1994).
  362. P. B. Balbuena and K. E. Gubbins, “The effect of pore geometry on adsorption behavior,” in : Studies in surface science and catalysis, Vol. 87: Characterization of Porous Solids III,  Eds. J. Rouquerol, F. Rodriguez-Reinoso, K. S.W. Sing and K. K. Unger, Elsevier, p.41-50, (1994).
  363. P. B. Balbuena, E. A. Campanella and L. M. Gribaudo, “Correlation of solubilities of caffeine in supercritical solvents using a lattice model,” J. Chem. Eng. Japan, 26, 323-5, (1993).
  364. P. B. Balbuena, D. Berry and K. E. Gubbins, “Solvation pressures for simple fluids in micropores,” J. Phys. Chem., 97, 937-43, (1993).
  365. P. B. Balbuena and K. E. Gubbins, “Theoretical interpretation of adsorption behavior for simple fluids in slit pores,” Langmuir, 9, 1801-14, (1993).
  366. P. B. Balbuena, C. Lastoskie, K. E. Gubbins and N. Quirke,” Theoretical interpretation and classification of adsorption isotherms for simple fluids,” in : Fundamentals of Adsorption.  Published by Kodansha, Tokyo, Japan, Editor: M. Suzuki, p.27-34, (1993).
  367. S. Jiang, C. Rhykerd, P. Balbuena, L. Pozhar and K. E. Gubbins,”Adsorption and diffusion of methane in carbon pores at low temperatures,” in :Fundamentals of Adsorption. Published by Kodansha, Tokyo, Japan, Editor: M. Suzuki, p. 301-8, (1993).
  368. P. B. Balbuena, B. Ginzberg and D. Kurlat, “Correlation of experimental phase equilibria in a 5-component microemulsion system with a phenomenological model,” Phys. Chem. Liq, 24, 193-8, (1992).
  369. P. B. Balbuena and K. E. Gubbins, “Classification of adsorption behavior: simple fluids in pores of slit-shaped geometry,” Fluid Phase Equilibria, 76, 21-35, (1992).
  370. P. B. Balbuena, E. A. Campanella and L. M. Gribaudo,”Supercritical Phase Behavior: Description of the solubility of binary solid mixtures with a lattice gas model,” Fluid Phase Equil., 62, 225-38, (1991).
  371. P. B. Balbuena and K. A. Dawson, “Extended Ising model,”Phys. Rev. B, 38, 11432-43, (1988).
  372. P B. Balbuena and D. A. McQuarrie,”Second virial coefficients of molecules absorbed in spherical cavities and slit-like micropores,” J. Phys. Chem., 92, 4165-71, (1988).
  373. P. B. Balbuena, C. Borzi and B. Widom, “Phase equilibria in a model microemulsion,” Physica A, 138, 55-75, (1986).

P. B. Balbuena, “An eye for the abstract,” Science, 286, 430-432, 1999.

B. Balbuena and V. R. Subramanian, Eds. Theory and Experiment in Electrocatalysis, Modern Aspects of Electrochemistry, Vol. 50, Springer Science, NY, 2010.

B. Balbuena and J. M. Seminario, Eds., Nanomaterials: Design and Simulation, Theoretical and Computational Chemistry Series, Vol. 18, Elsevier Science Publishers, 2006, http://www.elsevier.com/wps/find/bookdescription.cws_home/709940/description#description

B. Balbuena and Y. Wang, Eds., Lithium-Ion Batteries: Solid-Electrolyte Interphase, Imperial College Press, http://www.wspc.com/books/chemistry/p291.html,2004.

B. Balbuena and J. M. Seminario, Eds., Molecular dynamics: From classical to quantum methods, Theoretical and Computational Chemistry Series, Volume 7, Elsevier Science Publishers, 1999.

  1. Jose L. Gomez-Ballesteros, Alejandro Callejas-Tovar, Luiz A. F. Coelho, and Perla B. Balbuena, “Molecular dynamics studies of graphene exfoliation using supercritical CO2,” in J. M. Seminario (Editor) “Design and applications of nanomaterials for devices and sensors,” Chapter 6, pp. 175-183, (2014).
  2. Guadalupe Ramos-Sanchez, Nhi Dang, and Perla B. Balbuena, “Multi-scale simulation study of Pt-alloys degradation for fuel cells applications”, in A. A. Franco, M.L Doublet, and W.G. Bessler (Editors) “Physical multiscale modeling and numerical simulation of electrochemical devices for energy conversion and storage –From theory to engineering practice”, p.37-59 (2015).
  3. Rafael Callejas-Tovar and Perla B. Balbuena, “Understanding Activity and Durability of Core/Shell Nanocatalysts for Fuel Cells”, in M. Shao (Ed.) “Electrocatalysis in Fuel Cells”, Lecture Notes in Energy 9, DOI 10.1007-1-4471-4911-8_20, Springer Verlag, London (2013).
  4. Rafael Callejas-Tovar, Wenta Liao, Julibeth M. Martinez de la Hoz, and Perla B. Balbuena, “Modeling oxidation of Pt-based alloy surfaces for fuel cell cathode electrocatalysts,” Royal Society of Chemistry, Catalysis Books Series, Vol. 24, J. J. Spivey and M. Gupta, Eds., 323-357, (2012).
  5. Diego A. Gómez-Gualdrón, Juan C. Burgos, Jiamei Yu, and Perla B. Balbuena, “Carbon nanotubes: Engineering biomedical applications,” in A. Villaverde Editors, Nanoparticles in Translational Science and Medicine, Progress in Molecular Biology and Translational Science, Burlington: Academic Press, Vol. 104, pp.175-245, (2011).
  6. Perla B. Balbuena, Sergio R. Calvo, Rafael Callejas-Tovar, Zhihui Gu, Gustavo Ramirez-Caballero, Pussana Hirunsit, and Yuguang Ma, “Challenges in the design of active and durable alloy nanocatalysts for fuel cells,” In “Theory and Experiment in Electrocatalysis,” Modern Aspects of Electrochemistry, V. 50, p. 351-396,  Eds. P. B. Balbuena and V. R. Subramanian, Springer Science, NY, 2010.
  7. Zhang, Y.; Scanlon, L. G.; Balbuena, P. B. “Hydrogen Adsorption in Corannulene-Based Materials.” In: “Nanomaterials: Design and Simulation”, P. B. Balbuena and J. M. Seminario Editors, Theoretical and Computational Chemistry Series, Elsevier, 2006, pp. 127-166.
  8. P. B. Balbuena, L. R. Saenz, C. Herrera, and J. M. Seminario, “Electrical Characteristics of Bulk-Molecule Interfaces,” In: “Nanomaterials: Design and Simulation”, P. B. Balbuena and J. M. Seminario Editors, Theoretical and Computational Chemistry Series, Elsevier, 2006, pp. 1-34.
  9. P. B. Balbuena, Y. Wang, E. J. Lamas, S. R. Calvo, L. A. Agapito, J. M. Seminario, “Reactivity of bimetallic nanoclusters toward the oxygen reduction in acid medium.”  In “Device and Materials Modelling in PEM Fuel Cells”, S. Paddison , K. S. Promislow, Editor, Topics in Applied Physics, Springer, 2009, Vol. 113, pp. 509-532.
  10. S. Calvo, D. S. Mainardi, A. P. J. Jansen, J. J. Lukkien, and P. B. Balbuena, “Test of a Mechanism for O2 Electroreduction on Pt(111) via Dynamic Monte Carlo Simulations.”  In “Power Sources Modeling”,R. G. Jungst, J. W. Weidner, B. W. Liaw, and K. Nechev , Eds., Pennington, NJ, 2005, pp. 238.
  11. Y. Wang and P. B. Balbuena, “Theoretical Studies on the Structure, Association, and Solvation: Implication to SEI Layer Phenomena.”  In “Lithium-Ion Batteries: Solid-Electrolyte Interphase”, P. B. Balbuena and Y. Wang, Eds., Imperial College Press, London, 2004, p.365.
  12. Y. Wang and P. B. Balbuena, “Theoretical Insights into the SEI Components and Formation Mechanism: Density Functional Theory Studies.”  In “Lithium-Ion Batteries: Solid-Electrolyte Interphase”, P. B. Balbuena and Y. Wang, Eds., Imperial College Press, London, 2004, p. 227.
  13. H. Ploehn, P. Ramadass, R. E. White, D. Altomare, and P. B. Balbuena, “Continuum and Statistical Mechanics-Based Models for Solid Electrolyte Interfaces in Lithium-Ion Batteries.” In “Lithium-Ion Batteries: Solid-Electrolyte Interphase”, P. B. Balbuena and Y. Wang, Eds., Imperial College Press, London, 2004, p.276.
  14. P. B. Balbuena L. Wang, T. Li and P. A. Derosa, ” Ab initio and molecular dynamics studies of cation-water interactions,” in Molecular dynamics: from classical to quantum methods, Vol. 7, Theoretical and Computational Chemistry Book Series, Eds. P. B. Balbuena and J. M. Seminario, Elsevier Science Publishers, p. 431-469, (1999).
  15. P. B. Balbuena and J. M. Seminario, ” DFT study of Nickel: towards the MD simulation of the nickel-water interface,” in Recent Developments and Applications of Density Functional Theory, Vol. 4, Theoretical and Computational Chemistry Book Series, Ed. J. M. Seminario, Elsevier Science Publishers, p. 649-677, (1996).
  16. K. P. Johnston, P. B. Balbuena, T. Xiang and P. J. Rossky,  “Simulation and spectroscopy of solvation in water from ambient to supercritical conditions,” in Innovations in Supercritical Fluids, Eds. K. W. Hutchenson and N. R. Foster, ACS Symposium Series, No. 608, Chapter 5, Chapter 5, 77-92, (1995).
  17. P. B. Balbuena, L. W. Flanagin, K. P. Johnston and P. J. Rossky, “Solvation of species of varying polarity in supercritical water: a computer simulation study,” in Physical chemistry of aqueous solutions (Proceedings of the 12th Int. Conf. on the Properties of Water and Steam) Eds. H. J. White Jr., J.  V. Sengers, D. B. Neumann and J. C. Bellows, Beggell House, NY, 595-601, (1995).
  18. P. B. Balbuena and J. M. Seminario, “Density Functional Theory: further applications,” in Density Functional Theory: a tool for chemistry, Eds. J.M. Seminario and P.Politzer, Elsevier Science Publishers, 383-401, (1995).
  19. P. B. Balbuena and K. E. Gubbins, “The effect of pore geometry on adsorption behavior,” in : Studies in surface science and catalysis, Vol. 87: Characterization of Porous Solids III,  Eds. J. Rouquerol, F. Rodriguez-Reinoso, K. S.W. Sing and K. K. Unger, Elsevier, p.41-50, (1994).
  20. P. B. Balbuena, C. Lastoskie, K. E. Gubbins and N. Quirke,” Theoretical interpretation and classification of adsorption isotherms for simple fluids,” in : Fundamentals of Adsorption.  Published by Kodansha, Tokyo, Japan, Editor: M. Suzuki, p.27-34, (1993).
  21. S. Jiang, C. Rhykerd, P. Balbuena, L. Pozhar and K. E. Gubbins,”Adsorption and diffusion of methane in carbon pores at low temperatures,” in :Fundamentals of Adsorption. Published by Kodansha, Tokyo, Japan, Editor: M. Suzuki, p. 301-8, (1993).