P. Balbuena

发表

Fernando A. Soto, Xuanxuan Bi, Jun Lu, 2019, Advanced Functional Materials.

Theoretical studies to understand surface chemistry on carbon anodes for lithium-ion batteries: how does vinylene carbonate play its role as an electrolyte additive?

Shinichiro Nakamura, P. Balbuena, Yixuan Wang, 2002, Journal of the American Chemical Society.

Computational Studies of Interfacial Reactions at Anode Materials: Initial Stages of the Solid-Electrolyte-Interphase Layer Formation

Partha P. Mukherjee, Perla B. Balbuena, Jorge M. Seminario, 2016 .

Elucidating mechanisms of Li plating on Li anodes of lithium-based batteries

P. Balbuena, Xueping Qin, M. Shao, 2018, Electrochimica Acta.

Reduction mechanisms of additives on Si anodes of Li-ion batteries.

P. Balbuena, J. M. Martínez de la Hoz, Perla B Balbuena, 2014, Physical chemistry chemical physics : PCCP.

Mesoscale Elucidation of Self-Discharge-Induced Performance Decay in Lithium-Sulfur Batteries.

P. Mukherjee, P. Balbuena, Zhixiao Liu, 2019, ACS applied materials & interfaces.

Carbon Nanotubes and Related Nanomaterials: Critical Advances and Challenges for Synthesis toward Mainstream Commercial Applications.

Nicholas T. Dee, M. Pasquali, Chongwu Zhou, 2018, ACS nano.

CO2 Capture and Separations Using MOFs: Computational and Experimental Studies.

Yuguang Ma, P. Balbuena, J. Seminario, 2017, Chemical reviews.

Low-energy selective capture of carbon dioxide by a pre-designed elastic single-molecule trap.

Mario Wriedt, Yuguang Ma, Hong-Cai Zhou, 2012, Angewandte Chemie.

Carbon dioxide capture-related gas adsorption and separation in metal-organic frameworks

Perla B. Balbuena, Hae-Kwon Jeong, Yuguang Ma, 2011 .

A versatile metal-organic framework for carbon dioxide capture and cooperative catalysis.

Perla B. Balbuena, Jinhee Park, Hong-Cai Zhou, 2012, Chemical communications.

Ab Initio and Classical Molecular Dynamics Studies of the Dilithium Phthalocyanine/Pyrite Interfacial Structure

P. Balbuena, Yixuan Wang, Yingchun Zhang, 2005 .

Structure and Reactivity of Alucone-Coated Films on Si and Li(x)Si(y) Surfaces.

Sehee Lee, Yuguang Ma, S. George, 2015, ACS applied materials & interfaces.

DFT Study of Reduction Mechanisms of Ethylene Carbonate and Fluoroethylene Carbonate on Li+-Adsorbed Si Clusters

Perla B. Balbuena, Yuguang Ma, Yuguang Ma, 2014 .

Dealloying of platinum-based alloy catalysts: Kinetic Monte Carlo simulations

P. Balbuena, J. M. M. L. Hoz, R. Callejas-Tovar, 2013 .

Theoretical interpretation of adsorption behavior of simple fluids in slit pores

K. Gubbins, P. Balbuena, 1993 .

Confinement-induced changes in magnetic behavior of a Ti monolayer on Pt

P. Balbuena, G. Ramírez-Caballero, 2011 .

Properties of Small Bimetallic Ni−Cu Clusters

P. Balbuena, J. Seminario, P. Derosa, 2001 .

Atomic scale study of silver sulfide leaching with cyanide and thiourea

P. Balbuena, J. Rodriguez-Reyes, Roxana Bernaola-Flores, 2019 .

First principles calculation of L21+A2 coherent equilibria in the Fe–Al–Ti system

P. Balbuena, G. Ramírez-Caballero, G. Rubiolo, 2009 .

Combined ab initio and experimental study of A2 + L21 coherent equilibria in the Fe–Al–X (X = Ti, Nb, V) systems

P. Balbuena, G. Ramírez-Caballero, G. Rubiolo, 2011 .

Lithium-ion batteries : solid-electrolyte interphase

P. Balbuena, Yixuan Wang, 2004 .

Ethylene Carbonate Reduction on Lithiated Surfaces of Hydroxylated Amorphous Silicon Dioxide

P. Balbuena, G. Ramírez-Caballero, Saul Perez-Beltran, 2016 .

Modeling Electrochemical Decomposition of Fluoroethylene Carbonate on Silicon Anode Surfaces in Lithium Ion Batteries

Perla B. Balbuena, Michael E. Foster, Na Sai, 2014, 1401.4165.

Theoretical studies on cosolvation of Li ion and solvent reductive decomposition in binary mixtures of aliphatic carbonates

P. Balbuena, Yixuan Wang, 2005 .

Anisotropic Electron–Phonon Coupling in Colloidal Layered TiS2 Nanodiscs Observed via Coherent Acoustic Phonons

J. Cheon, D. Rossi, D. Son, 2015 .

Synergistic Effect of Graphene Oxide for Impeding the Dendritic Plating of Li

Fernando A. Soto, F. Mashayek, S. Sharifi‐Asl, 2018 .

Surface Properties and Dissolution Trends of Pt3M Alloys in the Presence of Adsorbates

Yuguang Ma, P. Balbuena, 2008 .

Oxygen adsorption and surface segregation in (211) surfaces of Pt(shell)/M(core) and Pt3M (M = Co, Ir) alloys

P. Balbuena, R. Callejas-Tovar, 2008 .

Adsorption and 2-Dimensional Association of Lithium Alkyl Dicarbonates on the Graphite Surface through O-···Li+···π (arene) Interactions

P. Balbuena, Yixuan Wang, 2003 .

Understanding Ionic Diffusion through SEI Components for Lithium-Ion and Sodium-Ion Batteries: Insights from First-Principles Calculations

Fernando A. Soto, P. Balbuena, A. Marzouk, 2018 .

Effect of Confinement on Pressure/Volume/Temperature Properties of Hydrocarbons in Shale Reservoirs

G. Moridis, T. Blasingame, P. Balbuena, 2016 .

Phase Behavior of Methane–Ethane Mixtures in Nanopores

G. Moridis, T. Blasingame, P. Balbuena, 2017 .

Molecular Simulation of a Chemical Reaction in Supercritical Water

P. Rossky, K. Johnston, P. Balbuena, 1994 .

COMPUTER SIMULATION STUDY OF AN SN2 REACTION IN SUPERCRITICAL WATER

P. Rossky, K. Johnston, P. Balbuena, 1995 .

Examination of the Approximations Used in Determining the Isosteric Heat of Adsorption from the Clausius−Clapeyron Equation

Perla B. Balbuena, James A. Ritter, J. A. Ritter, 1998 .

Investigation of corannulene for molecular hydrogen storage via computational chemistry and experimentation.

P. Balbuena, C. Back, L. Scanlon, 2006, The journal of physical chemistry. B.

Temperature and Density Effects on an SN2 Reaction in Supercritical Water

Lewis W. Flanagin, P. Rossky, K. Johnston, 1995 .

AQUEOUS ION TRANSPORT PROPERTIES AND WATER REORIENTATION DYNAMICS FROM AMBIENT TO SUPERCRITICAL CONDITIONS

P. Rossky, K. Johnston, P. Balbuena, 1998 .

Design of oxygen reduction bimetallic catalysts: ab-initio-derived thermodynamic guidelines.

P. Balbuena, Yixuan Wang, Perla B Balbuena, 2005, The journal of physical chemistry. B.

Effects of water and electric field on atomic oxygen adsorption on Pt-Co alloys

P. Balbuena, P. Hirunsit, 2009 .

Perfluorobutane sulfonic acid hydration and interactions with O2 adsorbed on Pt3.

P. Balbuena, J. Seminario, Liuming Yan, 2006, The journal of physical chemistry. A.

Surface segregation in bimetallic nanoclusters: Geometric and thermodynamic effects

P. Balbuena, D. Mainardi, Daniela S. Mainardi, 2001 .

Computational Studies of the Interactions of Oxygen with Platinum Clusters

P. Balbuena, Tao Li, †. A. Tao Li, 2001 .

Density functional theory study of adsorption of OOH on Pt-based bimetallic clusters alloyed with Cr, Co, and Ni

P. Balbuena, J. Seminario, Liuming Yan, 2005 .

Density functional theory approach for improving the catalytic activity of a biomimetic model based on the Fe-only hydrogenase active site

Yuguang Ma, P. Balbuena, 2007 .

Evolution of a Pt (1 1 1) surface at high oxygen coverage in acid medium

Perla B. Balbuena, Julibeth M. Martinez de la Hoz, P. Balbuena, 2010 .

Adsorption and Diffusion of Methane in Carbon Pores at Low Temperatures

Shaoyi Jiang, P. Balbuena, C. Rhykerd, 1993 .

Chemical and mechanical degradation and mitigation strategies for Si anodes

P. Mukherjee, A. Verma, P. Balbuena, 2019, Journal of Power Sources.

Towards Next Generation Lithium-Sulfur Batteries: Non-Conventional Carbon Compartments/Sulfur Electrodes and Multi-Scale Analysis

Arthur D. Dysart, Chien‐Fan Chen, P. Mukherjee, 2016 .

Electronic interaction between platinum nanoparticles and nitrogen-doped reduced graphene oxide: effect on the oxygen reduction reaction

N. Alonso‐Vante, Yun Luo, G. Ramos-Sánchez, 2015 .

Surface segregation of core atoms in core–shell structures

P. Balbuena, G. Ramírez-Caballero, 2008 .

Kinetics and mechanism of hydrogenation of furfural on Cu/SiO2 catalysts

Yuguang Ma, D. Resasco, P. Balbuena, 2011 .

Chapter 11 Ab initio and molecular dynamics studies of cationwater interactions

Leonard F. S. Wang, P. Balbuena, Tao Li, 1999 .

OOH dissociation on Pt clusters

Yuguang Ma, P. Balbuena, 2007 .

Simulation of scanning tunneling microscope image of benzene chemisorbed on a Pd(111) electrode surface by density functional theory

P. Balbuena, M. Soriaga, Ding Li, 2013 .

Structure and Dynamics of Carbon Dioxide, Nitrogen, Water, and Their Mixtures in Metal Organic Frameworks

P. Balbuena, Hilda Mera, J. L. Gomez-Ballesteros, 2014 .

On the properties of aqueous amide solutions through classical molecular dynamics simulations

P. Balbuena, S. Aparicio-Martínez, 2007 .

Insights into the Li Intercalation and SEI Formation on LiSi Nanoclusters

Fernando A. Soto, P. Balbuena, K. Hankins, 2017 .

Can single-walled carbon nanotube diameter be defined by catalyst particle diameter?

Renu Sharma, H. Jiang, E. Kauppinen, 2019, The journal of physical chemistry. C, Nanomaterials and interfaces.

Multipoint interactions enhanced CO2 uptake: a zeolite-like zinc-tetrazole framework with 24-nuclear zinc cages.

P. Cui, Yuguang Ma, Bin Zhao, 2012, Journal of the American Chemical Society.

Titanium Substitution Effects on the Structure, Activity, and Stability of Nanoscale Ruthenium Oxide Oxygen Evolution Electrocatalysts: Experimental and Computational Study

Christopher P. Rhodes, P. Balbuena, R. Mendoza-Cruz, 2022, ACS Applied Nano Materials.

Local Surface Modulation Activates Metal Oxide Electrocatalyst for Hydrogen Evolution: Synthesis, Characterization, and DFT Study of Novel Black ZnO

A. Abdel-Wahab, P. Balbuena, Ahmed Badreldin, 2020 .

Ion motion and charge transfer through a solid-electrolyte interphase: an atomistic view

P. Balbuena, Stefany Angarita-Gomez, 2022, Journal of Solid State Electrochemistry.

Open Framework Allotropes of Silicon: Potential Anode Materials for Na and Li-ion Batteries

P. Balbuena, A. Marzouk, F. El-Mellouhi, 2016 .

Role of Polysulfide Anions in Solid-Electrolyte Interphase Formation at the Lithium Metal Surface in Li-S Batteries.

Yuyan Shao, K. Mueller, V. Shutthanandan, 2021, The journal of physical chemistry letters.

Molecular Dynamics Simulation of Electrolyte Solutions in Ambient and Supercritical Water. 1. Ion Solvation

P. Rossky, K. Johnston, P. Balbuena, 1996 .

Window effect on CO2/N2 selectivity in metal organic framework materials

Yuguang Ma, P. Balbuena, 2012 .

Explaining the singlet complexes detected for the reaction Zr(3F) + CH3CH3 through a non-spin flip scheme

P. Balbuena, A. E. Torres, F. Colmenares, 2017, Journal of Molecular Modeling.

LiOH Formation from Lithium Peroxide Clusters and the Role of Iodide Additive

P. Balbuena, A. E. Torres, E. Ramos, 2020 .

Surface Film Formation from Sodium Polysulfide Decomposition on Sodium-Metal Anode Surface

P. Balbuena, P. Hirunsit, S. Suthirakun, 2022, The Journal of Physical Chemistry C.

Fluoroethylene Carbonate as a Directing Agent in Amorphous Silicon Anodes: Electrolyte Interface Structure Probed by Sum Frequency Vibrational Spectroscopy and Ab Initio Molecular Dynamics.

Fernando A. Soto, G. Somorjai, P. Balbuena, 2018, Nano letters.

Mathematical Modeling of Electrochemical Systems at Multiple Scales

J. Weidner, V. Subramanian, A. Weber, 2014 .

Computational investigation of adsorption of molecular hydrogen on lithium-doped corannulene.

P. Balbuena, L. Scanlon, M. Rottmayer, 2006, Journal of Physical Chemistry B.

Reversible Crosslinked Polymer Binder for Recyclable Lithium Sulfur Batteries with High Performance

R. Kostecki, Junhua Zhang, P. Balbuena, 2020, Advanced Functional Materials.

SEI formation mechanisms and Li+ dissolution in lithium metal anodes: Impact of the electrolyte composition and the electrolyte-to-anode ratio

P. Balbuena, Saul Perez Beltran, 2022, Journal of Power Sources.

Ion motion and charge transfer through a solid-electrolyte interphase: an atomistic view

P. Balbuena, Stefany Angarita-Gomez, 2022, Journal of Solid State Electrochemistry.

Density Functional Study of Benzoquinone Sulfonate Adsorbed on a Pd(111) Electrode Surface

P. Balbuena, M. Soriaga, Ding Li, 2010 .

Adsorbate Effects on Structure and Shape of Supported Nanoclusters: A Molecular Dynamics Study

P. Balbuena, E. Lamas, 2003 .

Metal dissolution mechanisms in Pt-based alloys : Ideas for advanced PEM cathode design

P. Balbuena, R. Miranda, 2010 .

Dendrimer-tetrachloroplatinate precursor interactions. 2. Noncovalent binding in PAMAM outer pockets.

P. Balbuena, Francisco Tarazona-Vasquez, 2007, The journal of physical chemistry. A.

Mesoscale Anatomy of Dead Lithium Formation

P. Mukherjee, P. Balbuena, Y. Barsukov, 2020, The Journal of Physical Chemistry C.

Hydrogen storage based on physisorption.

P. Balbuena, L. Scanlon, G. Sandí, 2009, The journal of physical chemistry. B.

Surface Structure and Acidity Properties of Mesoporous Silica SBA-15 Modified with Aluminum and Titanium: First-Principles Calculations

P. Balbuena, G. Ramírez-Caballero, Saul Perez-Beltran, 2016 .

Ab Initio Study of the Lowest Energy Conformers and IR Spectra of Poly(amidoamine)-G0 Dendrimers

P. Balbuena, Francisco Tarazona-Vasquez and, 2004 .

Complexation of the lowest generation Poly(amidoamine)-NH2dendrimers with metal ions, metal atoms, and Cu(II) hydrates: An ab initio study

P. Balbuena, Francisco Tarazona-Vasquez, 2004 .

Molecular Dynamics Simulation of Electrolyte Solutions in Ambient and Supercritical Water. 2. Relative Acidity of HCl

P. Rossky, K. Johnston, P. Balbuena, 1996 .

Exploring the LiOH Formation Reaction Mechanism in Lithium–Air Batteries

P. Balbuena, A. E. Torres, 2018 .

Hydrogen and Oxygen Adsorption on Rhn (n = 1−6) Clusters

P. Balbuena, D. Mainardi, Daniela S. Mainardi, 2003 .

Oxygen reduction on a platinum cluster

P. Balbuena, Tao Li, 2003 .

Theory of Adsorption of Trace Components

K. Gubbins, Shaoyi Jiang, P. Balbuena, 1994 .

Understanding catalysed growth of single-wall carbon nanotubes

P. Balbuena, J. Zhao, A. Martinez-Limia, 2005, Nanotechnology.

Effects of Dimethyl Disulfide Cosolvent on Li–S Battery Chemistry and Performance

P. Balbuena, E. Kamphaus, 2019, Chemistry of Materials.

Theoretical analysis of reactivity on Pt(111) and Pt–Pd(111) alloys

P. Balbuena, Sergio R. Calvo, 2007 .

Synthesis, Characterization, and Post-Synthetic Modification of a Micro/Mesoporous Zirconium-Tricarboxylate Metal-Organic Framework: Towards the Addition of Acid Active Sites

P. Balbuena, G. Ramírez-Caballero, V. Baldovino-Medrano, 2019, CrystEngComm.

Porous materials with pre-designed single-molecule traps for CO2 selective adsorption

Perla B. Balbuena, Hong-Cai Zhou, Weigang Lu, 2013, Nature Communications.

Platinum testbeds: interaction with oxygen.

Lina R. Saenz, P. Balbuena, J. Seminario, 2006, The journal of physical chemistry. A.

Experimental and theoretical study of NiMoW, NiMo, and NiW sulfide catalysts supported on an AlTiMg mixed oxide during the hydrodesulfurization of dibenzothiophene

P. Balbuena, J. Espino-Valencia, M. Arroyo-Albiter, 2013 .

Ab-Initio Studies on Carburization of Fe3Al Based Alloys

P. Balbuena, P. Alonso, M. Forti, 2012 .

Theoretical Studies of Lithium Perchlorate in Ethylene Carbonate, Propylene Carbonate, and Their Mixtures

P. Balbuena, Tao Li, 1999 .

Size effect on the stability of Cu–Ag nanoalloys

P. Balbuena, J. M. Martínez de la Hoz, Rafael Callejas Tovar, 2009 .

Oxidatively stable polyaniline:polyacid electrodes for electrochemical energy storage.

J. Jeon, Yuguang Ma, P. Balbuena, 2013, Physical chemistry chemical physics : PCCP.

Theoretical study on the properties of linear and cyclic amides in gas phase and water solution.

P. Balbuena, K. Hall, S. Aparicio-Martínez, 2006, The journal of physical chemistry. A.

Vibrational spectra of anhydrous and monohydrated caffeine and theophylline molecules and crystals.

Rachel M. Dudek, P. Balbuena, P. Hirunsit, 2008, The journal of physical chemistry. A.

Role of the catalyst in the growth of single-wall carbon nanotubes.

Jin Zhao, D. Resasco, Shiping Huang, 2006, Journal of nanoscience and nanotechnology.

The Role of Ru in Improving the Activity of Pd toward Hydrogen Evolution and Oxidation Reactions in Alkaline Solutions

K. Amine, Gui‐Liang Xu, P. Balbuena, 2019, ACS Catalysis.

Response of Metal Sites toward Water Effects on Postcombustion CO2 Capture in Metal–Organic Frameworks

Yufeng Wu, P. Balbuena, Jiamei Yu, 2016 .

Dynamic evolution of supported metal nanocatalyst/carbon structure during single-walled carbon nanotube growth.

Diego A. Gómez-Gualdrón, P. Balbuena, J. F. Alvarado, 2012, ACS nano.

Effect of the Metal-Substrate Interaction Strength on the Growth of Single-Walled Carbon Nanotubes

E. Jones, P. Balbuena, J. Burgos, 2011 .

Nanocatalyst structure as a template to define chirality of nascent single-walled carbon nanotubes.

Diego A. Gómez-Gualdrón, Jin Zhao, Diego A Gómez-Gualdrón, 2011, The Journal of chemical physics.

Carbon nanotubes: engineering biomedical applications.

Diego A. Gómez-Gualdrón, P. Balbuena, Jiamei Yu, 2011, Progress in molecular biology and translational science.

Nanotube nucleation versus carbon-catalyst adhesion--probed by molecular dynamics simulations.

B. Yakobson, F. Ding, P. Balbuena, 2009, The Journal of chemical physics.

Effect of Metal Cluster-Cap Interactions on the Catalyzed Growth of Single-Wall Carbon Nanotubes

Diego A. Gómez-Gualdrón, P. Balbuena, 2009 .

The role of cap chirality in the mechanism of growth of single-wall carbon nanotubes

Diego A. Gómez-Gualdrón, P. Balbuena, 2008, Nanotechnology.

Effect of Nanotube Length on the Aromaticity of Single-Wall Carbon Nanotubes

Perla B. Balbuena, Jin Zhao, Jin Zhao, 2008 .

Molecular dynamics study of the initial stages of catalyzed single-wall carbon nanotubes growth: force field development

Jin Zhao, P. Balbuena, A. Martinez-Limia, 2007, Journal of molecular modeling.

Monte Carlo Simulation of Cu−Ni Nanoclusters: Surface Segregation Studies

Perla B. Balbuena, P. Balbuena, Daniela S. Mainardi and, 2001 .

Evaluation of dry reforming reaction catalysts via computational screening

P. Balbuena, S. Praserthdam, 2018 .

Influence of sp(3)-sp(2) Carbon Nanodomains on Metal/Support Interaction, Catalyst Durability, and Catalytic Activity for the Oxygen Reduction Reaction.

N. Alonso‐Vante, G. Ramos-Sánchez, P. Balbuena, 2016, ACS applied materials & interfaces.

Computational Study of the Evolution of Ni-Based Catalysts during the Dry Reforming of Methane

P. Balbuena, S. Praserthdam, M. Rittiruam, 2020 .

Performance evaluation of catalysts in the dry reforming reaction of methane via the ratings concept

P. Balbuena, S. Praserthdam, 2017, Reaction Kinetics, Mechanisms and Catalysis.

Ethanol reforming on Co(0001) surfaces: a density functional theory study.

Yuguang Ma, Liliana Hernández, P. Balbuena, 2012, The journal of physical chemistry. A.

Nanocatalyst shape and composition during nucleation of single-walled carbon nanotubes.

Renu Sharma, P. Balbuena, J. Burgos, 2015, RSC advances.

Molecular dynamics simulations of metal-organic frameworks as membranes for gas mixtures separation

P. Balbuena, J. L. Gomez-Ballesteros, Fredy A. Cabrales-Navarro, 2013 .

Surface segregation and stability of core-shell alloy catalysts for oxygen reduction in acid medium.

Yuguang Ma, P. Balbuena, R. Callejas-Tovar, 2010, Physical chemistry chemical physics : PCCP.

Surface segregation in bimetallic Pt3M (M = Fe, Co, Ni) alloys with adsorbed oxygen

Perla B. Balbuena, Yuguang Ma, Yuguang Ma, 2009 .

Surface atomic distribution and water adsorption on Pt–Co alloys

P. Balbuena, P. Hirunsit, 2009 .

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.

P. Balbuena, M. Soriaga, Ding Li, 2014, Dalton transactions.

Characterization of Electronic States inside Metallic Nanopores

P. Balbuena, J. M. M. L. Hoz, G. Ramírez-Caballero, 2013 .

Local surface structure effect on reactivity of molecules confined between metallic surfaces.

P. Balbuena, J. M. Martínez de la Hoz, 2013, Physical chemistry chemical physics : PCCP.

Molecular dynamics : from classical to quantum methods

Perla B. Balbuena, Jorge M. Seminario, P. Balbuena, 1999 .

Lawrence Berkeley National Laboratory Recent Work Title

Ager, I. Sharp, J. Greenblatt, 2012 .

Supercritical phase behaviour: Description of the solubility of binary solid mixtures in a supercritical solvent with a lattice gas model

E. A. Campanella, P. Balbuena, L. Gribaudo, 1991 .

Exploring the acid catalyzed isomerization of phenanthrene under confinement in mordenite

P. Balbuena, G. Ramírez-Caballero, A. E. Torres, 2018, Microporous and Mesoporous Materials.

Theoretical Studies of Energetics and Diffusion of Aromatic Compounds in Supercritical Carbon Dioxide

Alexander J. Marchut, P. Balbuena, L. Coelho, 2000 .

Theoretical studies of the reduction of ethylene carbonate

P. Balbuena, Tao Li, 2000 .

Molecular dynamics simulations of cinchonidine-modified platinum in ethanol: comparisons with surface studies

P. Balbuena, C. Williams, R. Leblanc, 2004 .

Classical molecular dynamics of clathrate-methane-water-kinetic inhibitor composite systems

P. Balbuena, Diego A Gualdron, 2007 .

Reduction of Electrolyte Components on a Coated Si Anode of Lithium-Ion Batteries.

P. Balbuena, J. L. Gomez-Ballesteros, 2017, The journal of physical chemistry letters.

Effect of the Electrolyte Composition on SEI Reactions at Si Anodes of Li-Ion Batteries

Fernando A. Soto, P. Balbuena, J. M. M. L. Hoz, 2015 .

The passivity of lithium electrodes in liquid electrolytes for secondary batteries

Fernando A. Soto, K. Amine, Wu Xu, 2021, Nature Reviews Materials.

Localized high concentration electrolyte behavior near a lithium–metal anode surface

Fernando A. Soto, Ji‐Guang Zhang, P. Balbuena, 2019, Journal of Materials Chemistry A.

Strategies towards enabling lithium metal in batteries: interphases and electrodes

K. Amine, Wu Xu, M. Winter, 2021, Energy & Environmental Science.

Formation and Growth Mechanisms of Solid-Electrolyte Interphase Layers in Rechargeable Batteries

Fernando A. Soto, Yuguang Ma, P. Balbuena, 2015 .

Effects of High and Low Salt Concentration in Electrolytes at Lithium–Metal Anode Surfaces

P. Balbuena, Luis E. Camacho-Forero, Taylor W. Smith, 2017 .

Lithium-Ion Transport through Complex Interphases in Lithium Metal Batteries.

P. Balbuena, Stefany Angarita-Gomez, 2022, ACS applied materials & interfaces.

Tuning the Solid Electrolyte Interphase for Selective Li‐ and Na‐Ion Storage in Hard Carbon

Pengfei Yan, Jun Liu, Fedwa El-Mellouhi, 2017, Advanced materials.

Evaluating silicene as a potential cathode host to immobilize polysulfides in lithium–sulfur batteries

P. Mukherjee, P. Balbuena, Zhixiao Liu, 2016 .

Reduction mechanisms of ethylene carbonate on si anodes of lithium-ion batteries: effects of degree of lithiation and nature of exposed surface.

P. Balbuena, J. M. Martínez de la Hoz, K. Leung, 2013, ACS applied materials & interfaces.

Advancing Glycan Analysis: A New Platform Integrating SERS, Boronic Acids, and Machine Learning Algorithms

P. Balbuena, Qiang Hu, Hyundo Park, 2023, bioRxiv.

Self-Supported Hydrous Iridium–Nickel Oxide Two-Dimensional Nanoframes for High Activity Oxygen Evolution Electrocatalysts

Christopher P. Rhodes, B. Pivovar, S. Alia, 2018, ACS Catalysis.

Scaling Atomic Partial Charges of Carbonate Solvents for Lithium Ion Solvation and Diffusion.

Fernando A. Soto, L. Pratt, P. Balbuena, 2016, Journal of chemical theory and computation.

Evolution of Pt and Pt-Alloy Catalytic Surfaces Under Oxygen Reduction Reaction in Acid Medium

P. Balbuena, J. M. Martínez de la Hoz, R. Callejas-Tovar, 2012, Topics in Catalysis.

Temperature effect on the nucleation of graphene on Cu (111)

P. Balbuena, H. Khosravian, B. R. Didar, 2018, RSC advances.

Mesoscale Elucidation of Solid Electrolyte Interphase Layer Formation in Li-Ion Battery Anode

P. Mukherjee, P. Balbuena, Zhixiao Liu, 2017 .

Lithium‐Pretreated Hard Carbon as High‐Performance Sodium‐Ion Battery Anodes

Fernando A. Soto, David M. Reed, M. Engelhard, 2018, Advanced Energy Materials.

Fundamental principles of battery design

Jens Zosel, Arnulf Latz, Tilmann Leisegang, 2018, Physical Sciences Reviews.

Unveiling the First Nucleation and Growth Steps of Inorganic Solid Electrolyte Interphase Components

Fernando A. Soto, P. Balbuena, J. Seminario, 2018, The Journal of Physical Chemistry C.

Growth of chiral single-walled carbon nanotube caps in the presence of a cobalt cluster

Diego A. Gómez-Gualdrón, P. Balbuena, 2009, Nanotechnology.

First-principles explorations of the electrochemical lithiation dynamics of a multilayer graphene nanosheet-based sulfur–carbon composite

P. Balbuena, S. Beltran, Saul Perez Beltran, 2018 .

Inorganic Solid Electrolyte Interphase Engineering Rationales Inspired by Hexafluorophosphate Decomposition Mechanisms

P. Balbuena, Dacheng Kuai, 2023, The Journal of Physical Chemistry C.

Calculated Reduction Potentials of Electrolyte Species in Lithium–Sulfur Batteries

P. Balbuena, Jaebeom Han, Yu Zheng, 2020, The Journal of Physical Chemistry C.

First-principles calculations of oxidation potentials of electrolytes in lithium-sulfur batteries and their variations with changes in environment.

P. Balbuena, Jaebeom Han, 2018, Physical chemistry chemical physics : PCCP.

Classification of adsorption behavior: simple fluids in pores of slit-shaped geometry

K. Gubbins, P. Balbuena, 1992 .

Electron transfer through solid-electrolyte-interphase layers formed on Si anodes of Li-ion batteries

P. Balbuena, J. M. M. L. Hoz, J. Seminario, 2014 .

STM and DFT Studies of Anion Adsorption at Well-defined Surfaces: Pd(111) in Sulfuric Acid Solution

P. Balbuena, Youn-Geun Kim, M. Soriaga, 2011 .

Chapter 6 Hydrogen adsorption in corannulene-based materials

P. Balbuena, Yingchun Zhang, L. Scanlon, 2007 .

Molecular Dynamics Study of Graphite/Electrolyte Interfaces

P. Balbuena, Andres I. Marquez, 2001 .

Reactivity at the Lithium–Metal Anode Surface of Lithium–Sulfur Batteries

P. Balbuena, Luis E. Camacho-Forero, Taylor W. Smith, 2015 .

Oxygen evolution in Co-doped RuO2 and IrO2: Experimental and theoretical insights to diminish electrolysis overpotential

G. Ramos-Sánchez, P. Balbuena, R. González-Huerta, 2014 .

Highly reversible aqueous Zn batteries enabled by zincophilic-zincophobic interfacial layer and interrupted hydrogen bond electrolyte.

Fernando A. Soto, T. Deng, Chunsheng Wang, 2021, Angewandte Chemie.

Water Effects on Postcombustion CO2 Capture in Mg-MOF-74

Perla B. Balbuena, P. Balbuena, Jiamei Yu, 2013 .

How Impurities Affect CO2 Capture in Metal–Organic Frameworks Modified with Different Functional Groups

P. Balbuena, Jiamei Yu, 2015 .

Evaluation of the impact of H2O, O2, and SO2 on postcombustion CO2 capture in metal-organic frameworks.

Yuguang Ma, Yuguang Ma, P. Balbuena, 2012, Langmuir : the ACS journal of surfaces and colloids.

Challenges in the Design of Active and Durable Alloy Nanocatalysts for Fuel Cells

Yuguang Ma, P. Balbuena, R. Callejas-Tovar, 2010 .

Surface segregation phenomena in Pt–Pd nanoparticles: dependence on nanocluster size

P. Balbuena, G. R. Ramirez Caballero, G. Ramírez Caballero, 2006 .

Adsorption of O, OH, and H2O on Pt-Based Bimetallic Clusters Alloyed with Co, Cr, and Ni

P. Balbuena, J. Seminario, D. Altomare, 2004 .

Structure and dynamics of graphite-supported bimetallic nanoclusters

Shiping Huang, P. Balbuena, D. Mainardi, 2003 .

Surface microenvironment engineering of black V2O5 nanostructures for visible light photodegradation of methylene blue

Y. Wubulikasimu, A. Abdel-Wahab, P. Balbuena, 2021 .

Potential Energy Surface Profile of the Oxygen Reduction Reaction on a Pt Cluster: Adsorption and Decomposition of OOH and H2O2.

P. Balbuena, Yixuan Wang, 2005, Journal of chemical theory and computation.

Structure of Supported and Unsupported Catalytic Rh Nanoparticles: Effects on Nucleation of Single-Walled Carbon Nanotubes.

P. Balbuena, J. L. Gomez-Ballesteros, 2017, Langmuir : the ACS journal of surfaces and colloids.

Structure and dynamics of metallic and carburized catalytic Ni nanoparticles: effects on growth of single-walled carbon nanotubes.

P. Balbuena, J. L. Gomez-Ballesteros, 2015, Physical chemistry chemical physics : PCCP.

Dendrimer-tetrachloroplatinate precursor interactions. 1. Hydration of Pt(II) species and PAMAM outer pockets.

P. Balbuena, Francisco Tarazona-Vasquez, 2007, The journal of physical chemistry. A.

Theoretical and Experimental Study of the Effects of Cobalt and Nickel Doping within IrO2 on the Acidic Oxygen Evolution Reaction

Christopher P. Rhodes, G. Ramos-Sánchez, P. Balbuena, 2022, Journal of Catalysis.

Multi-scale Simulation Study of Pt-Alloys Degradation for Fuel Cells Applications

N. Dang, G. Ramos-Sánchez, P. Balbuena, 2016 .

Atomic Oxygen Absorption into Pt-Based Alloy Subsurfaces

P. Balbuena, Z. Gu, 2008 .

Chemical environment effects on the atomic oxygen absorption into Pt(111) subsurfaces

Perla B. Balbuena, P. Balbuena, Zhihui Gu, 2007 .

Absorption of Atomic Oxygen into Subsurfaces of Pt(100) and Pt(111): Density Functional Theory Study

P. Balbuena, Z. Gu, 2007 .

Molecular dynamics simulations of surface oxide-water interactions on Pt(111) and Pt/PtCo/Pt3Co(111).

P. Balbuena, R. Callejas-Tovar, 2011, Physical chemistry chemical physics : PCCP.

Revealing Charge Transport Mechanisms in Li2S2 for Li-Sulfur Batteries.

P. Mukherjee, P. Balbuena, Zhixiao Liu, 2017, The journal of physical chemistry letters.

Adsorption of insoluble polysulfides Li2S(x) (x = 1, 2) on Li2S surfaces.

P. Mukherjee, P. Balbuena, Zhixiao Liu, 2015, Physical chemistry chemical physics : PCCP.

Addition reactions of alkyl and carboxyl radicals to vinylidene fluoride.

P. Balbuena, P. Hirunsit, 2008, The journal of physical chemistry. A.

DFT Study of Nickel: Towards the MD Simulation of the Nickel-Water Interface

P. Balbuena, 1996 .

Understanding Activity and Durability of Core/ Shell Nanocatalysts for Fuel Cells

P. Balbuena, R. Callejas-Tovar, 2013 .

Effects of confinement on small water clusters structure and proton transport.

P. Balbuena, P. Hirunsit, 2007, The journal of physical chemistry. A.

In Situ Chemical Imaging of Solid-Electrolyte Interphase Layer Evolution in Li–S Batteries

Ashleigh M. Schwarz, K. Mueller, V. Shutthanandan, 2017 .

Dissolution of oxygen reduction electrocatalysts in an acidic environment: density functional theory study.

P. Balbuena, Z. Gu, 2006, The journal of physical chemistry. A.

Spectroelectrochemical Probing of the Strong Interaction between Platinum Nanoparticles and Graphitic Domains of Carbon

N. Alonso‐Vante, G. Ramos-Sánchez, P. Balbuena, 2013 .

p-n Junction at the Interface between Metallic Systems.

P. Balbuena, G. Ramírez-Caballero, Julibeth M Martínez de la Hoz, 2012, The journal of physical chemistry letters.

Theoretical Studies of Proton Transfer in Water and Model Polymer Electrolyte Systems

P. Balbuena, Tao Li, and Aaron Wlaschin, 2001 .

Effect of Subsurface Vacancies on Oxygen Reduction Reaction Activity of Pt-Based Alloys

P. Balbuena, R. Callejas-Tovar, 2012 .

Role of inorganic surface layer on solid electrolyte interphase evolution at Li-metal anodes.

M. Engelhard, K. Mueller, P. Balbuena, 2019, ACS applied materials & interfaces.

Roles of proton and electric field in the electroreduction of O2 on Pt(111) surfaces: Results of an ab-initio molecular dynamics study

Perla B. Balbuena, P. Balbuena, Yixuan Wang, 2004 .

Nucleation of graphene and its conversion to single-walled carbon nanotubes.

Renu Sharma, M. Picher, P. Balbuena, 2014, Nano letters.

Enhanced acidity of defective MOF-808: effects of the activation process and missing linker defects

P. Balbuena, G. Ramírez-Caballero, Saul Perez-Beltran, 2018 .

DFT analysis of Li intercalation mechanisms in the Fe-phthalocyanine cathode of Li-ion batteries.

G. Ramos-Sánchez, P. Balbuena, L. Scanlon, 2014, Physical chemistry chemical physics : PCCP.

Hybrid DFT Functional-Based Static and Molecular Dynamics Studies of Excess Electron in Liquid Ethylene Carbonate

P. Balbuena, Jiamei Yu, K. Leung, 2011 .

Associations of lithium alkyl dicarbonates through O...Li...O interactions

P. Balbuena, Yixuan Wang, 2002 .

Theoretical insights into the reductive decompositions of propylene carbonate and vinylene carbonate: Density functional theory studies

Perla B. Balbuena, P. Balbuena, Yixuan Wang and, 2002 .

Designing oxygen reduction catalysts: Insights from metalloenzymes

Yuguang Ma, P. Balbuena, 2007 .

Solvent Degradation and Polymerization in the Li-Metal Battery: Organic-Phase Formation in Solid-Electrolyte Interphases.

P. Balbuena, Dacheng Kuai, 2022, ACS applied materials & interfaces.

Elucidating Oligomer-Surface and Oligomer-Oligomer Interactions at a Lithiated Silicon Surface

Fernando A. Soto, P. Balbuena, 2016 .

Elucidating Interfacial Phenomena between Solid-State Electrolytes and the Sulfur-Cathode of Lithium–Sulfur Batteries

P. Balbuena, Luis E. Camacho-Forero, 2020 .

Facet-Dependent Thermal Instability in LiCoO2.

Fernando A. Soto, Jun Lu, K. Amine, 2017, Nano letters.

Theoretical studies to understand surface chemistry on carbon anodes for lithium-ion batteries: reduction mechanisms of ethylene carbonate.

P. Balbuena, M. Ue, Y. Wang, 2001, Journal of the American Chemical Society.

Characterization of Metal Nanocatalyst State and Morphology during Simulated Single-Walled Carbon Nanotube Growth

Diego A. Gómez-Gualdrón, P. Balbuena, J. Beetge, 2013 .

Characterization of carbon atomistic pathways during single-walled carbon nanotube growth on supported metal nanoparticles

Diego A. Gómez-Gualdrón, P. Balbuena, 2013 .

Effects of Precursor Type on the CVD Growth of Single-Walled Carbon Nanotubes

Diego A. Gómez-Gualdrón, P. Balbuena, J. Burgos, 2013 .

Interplay of Catalyst Size and Metal−Carbon Interactions on the Growth of Single-Walled Carbon Nanotubes

B. Yakobson, P. Balbuena, J. Burgos, 2010 .

Nanomaterials : design and simulation

P. Balbuena, J. Seminario, 2007 .

Chapter 1 Electrical characteristics of bulk-molecule interfaces

Lina R. Saenz, P. Balbuena, J. Seminario, 2007 .

Formation of Multilayer Graphene Domains with Strong Sulfur-Carbon Interaction and Enhanced Sulfur Reduction Zones for Lithium-Sulfur Battery Cathodes.

P. Balbuena, Saul Perez Beltran, 2018, ChemSusChem.

Buildup of the Solid Electrolyte Interphase on Lithium-Metal Anodes: Reactive Molecular Dynamics Study

Perla B. Balbuena, P. Balbuena, Samuel Bertolini, 2018 .

Effects of Confinement on Water Structure and Dynamics: A Molecular Simulation Study

P. Balbuena, P. Hirunsit, 2007 .

On the Role of Surface Oxygen during Nascent Single-Walled Carbon Nanotube Cap Spreading and Tube Nucleation on Iron Catalysts

P. Balbuena, M. C. Diaz, 2021 .

Dynamics of Topological Defects in Single-Walled Carbon Nanotubes during Catalytic Growth

E. Jones, P. Balbuena, J. Burgos, 2014 .

Direct evidence of atomic-scale structural fluctuations in catalyst nanoparticles.

Renu Sharma, B. Natarajan, P. Balbuena, 2017, Journal of catalysis.

AEROSPACE POWER SCHOLARLY RESEARCH PROGRAM Delivery Order 0011: Modeling Lithium-Ion Conducting Channel

P. Balbuena, 2005 .

Effects of charged interfaces on electrolyte decomposition at the lithium metal anode

P. Balbuena, Luis E. Camacho-Forero, 2020 .

Elucidating electrolyte decomposition under electron-rich environments at the lithium-metal anode.

P. Balbuena, Luis E. Camacho-Forero, 2017, Physical chemistry chemical physics : PCCP.

Mesoscale Evaluation of Titanium Silicide Monolayer as a Cathode Host Material in Lithium–Sulfur Batteries

P. Mukherjee, P. Balbuena, Zhixiao Liu, 2017 .

Ion solvation in supercritical water based on an adsorption analogy

P. Rossky, K. Johnston, P. Balbuena, 1997 .

Oxygen Reduction on Pd0.75Co0.25 (111) and Pt0.75Co0.25 (111) Surfaces: An ab Initio Comparative Study.

P. Balbuena, E. Lamas, 2006, Journal of chemical theory and computation.

Stability of Pt Monolayers on Ir—Co Cores with and without a Pd Interlayer

P. Balbuena, P. Hirunsit, 2010 .

Role of Iridium in Pt-based Alloy Catalysts for the ORR: Surface Adsorption and Stabilization Studies

Yuguang Ma, P. Balbuena, 2010 .

Lithium oxidation and electrolyte decomposition at Li-metal/liquid electrolyte interfaces

P. Balbuena, Francisco Ospina-Acevedo, Ningxuan Guo, 2020 .

Direct in-situ measurement of electrical properties of solid electrolyte interphase on lithium metal anode

Ji‐Guang Zhang, M. Engelhard, Wu Xu, 2023, 2304.11499.

Localized High Concentration Electrolyte and Its Effects on Polysulfide Structure in Solution

P. Balbuena, E. Kamphaus, 2021, The Journal of Physical Chemistry C.

Polysulfide reduction and Li2S phase formation in the presence of lithium metal and solid electrolyte interphase layer

P. Balbuena, E. Kamphaus, 2020 .

Adsorption and dissociation of H2O2 on Pt and Pt-alloy clusters and surfaces.

P. Balbuena, J. Seminario, Pablo F. Salazar, 2006, The journal of physical chemistry. B.

Platinum-monolayer Electrocatalysts: Palladium Interlayer on IrCo Alloy Core Improves Activity in Oxygen-reduction Reaction

D. Su, P. Balbuena, K. Sasaki, 2010 .

Pt surface segregation in bimetallic Pt3M alloys: A density functional theory study

Yuguang Ma, P. Balbuena, 2008 .

Platinum nanoclusters on graphite substrates: a molecular dynamics study

P. Balbuena, Shi-Ping Ping, 2002 .

Combined ab Initio Quantum Mechanics and Classical Molecular Dynamics Studies of Polyphosphazene Polymer Electrolytes: Competitive Solvation of Li+ and LiCF3SO3

P. Balbuena, Yixuan Wang and, 2004 .

A solid electrolyte interphase to protect the sulfurized polyacrylonitrile (SPAN) composite for Li–S batteries: computational approach addressing the electrolyte/SPAN interfacial reactivity

P. Balbuena, Saul Perez Beltran, 2021 .

Stability of Solid Electrolyte Interphase Components on Lithium Metal and Reactive Anode Material Surfaces

Fernando A. Soto, P. Balbuena, K. Leung, 2016, 1605.07142.

Associations of Alkyl Carbonates: Intermolecular C−H···O Interactions

P. Balbuena, Yixuan Wang, 2001 .

Methane dehydrogenation on Cu and Ni surfaces with low and moderate oxygen coverage

P. Balbuena, Behnaz Rahmani Didar, 2020, International Journal of Quantum Chemistry.

Building multiple adsorption sites in porous polymer networks for carbon capture applications

P. Balbuena, Hong‐Cai Zhou, Hae‐Kwon Jeong, 2013 .

Density functional theory analysis of reactivity of PtxPdy alloy clusters

P. Balbuena, Sergio R. Calvo, 2007 .

Molecular Dynamics Simulations of Surface Oxidation on Pt and Pt/PtCo/Pt3Co Nanoparticles Supported over Carbon

P. Balbuena, R. Callejas-Tovar, Wen-Min Liao, 2011 .

Molecular dynamics studies of a model polymer-catalyst-carbon interface

P. Balbuena, E. Lamas, 2006 .

Structural characterization of Pt nanoclusters deposited on graphite : Effects of substrate and surrounding medium

P. Balbuena, Z. Gu, 2005 .

Molecular modeling studies of polymer electrolytes for power sources

P. Balbuena, Yixuan Wang, E. Lamas, 2005 .

Molecular dynamics studies of phonon spectra in mono- and bimetallic nanoclusters

P. Balbuena, Sergio R. Calvo, 2005 .

Melting of Bimetallic Cu−Ni Nanoclusters

Shiping Huang, P. Balbuena, 2002 .

A DFT study of atomic structure and adhesion at the Fe(BCC)/Fe3O4 interfaces

P. Balbuena, G. Rubiolo, P. Alonso, 2016 .

Exploring interfacial stability of solid-state electrolytes at the lithium-metal anode surface

P. Balbuena, Luis E. Camacho-Forero, 2018, Journal of Power Sources.

First-Principles Investigation of Lithium Polysulfide Structure and Behavior in Solution

P. Balbuena, E. Kamphaus, 2017 .

Why Porous Materials Have Selective Adsorptions: A Rational Aspect from Electrodynamics.

Yuguang Ma, P. Balbuena, X. Bu, 2017, Inorganic chemistry.

Modeling solid-electrolyte interfacial phenomena in silicon anodes

Fernando A. Soto, P. Balbuena, J. M. M. L. Hoz, 2016 .

Hydrogen evolution reaction mechanism on Ti3C2 MXene revealed by in situ/operando Raman spectroelectrochemistry.

P. Balbuena, Abdoulaye Djire, Denis Johnson, 2022, Nanoscale.

Electrolyte materials - Issues and challenges

P. Balbuena, 2014 .

Large areal capacity and dendrite-free anodes with long lifetime enabled by distributed lithium plating with mossy manganese oxides

Fernando A. Soto, P. Balbuena, Peng Wu, 2021, Journal of Materials Chemistry A.

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?

P. Balbuena, Yixuan Wang, Perla B Balbuena, 2005, The journal of physical chemistry. B.

Effects of oxygen coverage, catalyst size, and core composition on Pt-alloy core–shell nanoparticles for oxygen reduction reaction

P. Balbuena, S. Praserthdam, 2016 .

Catalytic Upgrading of Methane to Higher Hydrocarbon in a Nonoxidative Chemical Conversion

S. Adhikari, Ram B. Gupta, P. Balbuena, 2016 .

Challenges of modelling real nanoparticles: Ni@Pt electrocatalysts for the oxygen reduction reaction.

G. Ramos-Sánchez, L. Lartundo, P. Balbuena, 2015, Physical chemistry chemical physics : PCCP.

Structural Dependence of the Sulfur Reduction Mechanism in Carbon-Based Cathodes for Lithium–Sulfur Batteries

P. Balbuena, J. Burgos, J. A. Montoya, 2017 .

Li2S Film Formation on Lithium Anode Surface of Li-S batteries.

P. Mukherjee, P. Balbuena, Zhixiao Liu, 2016, ACS applied materials & interfaces.

Atomistic Simulations of the Reactivity of Acanthite Facets toward Cyanidation

Fernando A. Soto, P. Balbuena, J. Rodriguez-Reyes, 2019, The Journal of Physical Chemistry C.

Geometric and Electronic Confinement Effects on Catalysis

P. Balbuena, J. M. M. L. Hoz, 2011 .

Density functional theory: Further applications

P. Balbuena, J. Seminario, 1995 .

Origin of Excess Irreversible Capacity in Lithium-Ion Batteries Based on Carbon Nanostructures

A. Harutyunyan, G. Ramos-Sánchez, P. Balbuena, 2015 .

Theoretical and experimental investigations of the Li storage capacity in single-walled carbon nanotube bundles

A. Harutyunyan, G. Ramos-Sánchez, P. Balbuena, 2016 .

Vibrational spectra of an RDX film over an aluminum substrate from molecular dynamics simulations and density functional theory

P. Balbuena, J. M. Martínez de la Hoz, 2013, Journal of Molecular Modeling.

Sigma-Holes in Battery Materials Using Iso-Electrostatic Potential Surfaces

P. Balbuena, J. Seminario, Diego E. Galvez-Aranda, 2018 .

Localized High Concentration Electrolytes for High Voltage Lithium–Metal Batteries: Correlation between the Electrolyte Composition and Its Reductive/Oxidative Stability

Ji‐Guang Zhang, P. Balbuena, X. Cao, 2020, Chemistry of Materials.

Effects of solid electrolyte interphase components on the reduction of LiFSI over lithium metal.

P. Balbuena, Xueping Qin, M. Shao, 2020, Chemphyschem : a European journal of chemical physics and physical chemistry.

First-Principles Study on the Initial Oxidative Decompositions of Ethylene Carbonate on Layered Cathode Surfaces of Lithium-Ion Batteries

P. Balbuena, Xueping Qin, M. Shao, 2019, The Journal of Physical Chemistry C.

Li2S growth on graphene: Impact on the electrochemical performance of Li-S batteries.

P. Balbuena, R. Longo, Luis E. Camacho-Forero, 2020, The Journal of chemical physics.

Theory-Guided Design of Nanoscale Multimetallic Nanocatalysts for Fuel Cells

P. Balbuena, R. Miranda, 2013 .

Evolution of Structure and Activity of Alloy Electrocatalysts during Electrochemical Cycles: Combined Activity, Stability, and Modeling Analysis of PtIrCo(7:1:7) and Comparison with PtCo(1:1)

Yuguang Ma, P. Balbuena, S. Ball, 2013 .

Molecular Dynamics Characterization of Polymer Confinement in Nanocomposite Catalytic Membranes

P. Balbuena, G. Sandí, Z. Gu, 2004 .

Solvation vs. surface charge transfer: an interfacial chemistry game drives cation motion.

P. Balbuena, Stefany Angarita-Gomez, 2021, Chemical communications.

A structure and activity relationship for single-walled carbon nanotube growth confirmed by in situ observations and modeling.

Renu Sharma, H. Jiang, E. Kauppinen, 2020, Nanoscale.

Shell-anchor-core structures for enhanced stability and catalytic oxygen reduction activity.

P. Balbuena, P. Hirunsit, G. Ramírez-Caballero, 2010, The Journal of chemical physics.

Reactivity of Bimetallic Nanoclusters Toward the Oxygen Reduction in Acid Medium

P. Balbuena, Yixuan Wang, J. Seminario, 2009 .

17 of Bimetallic Nanoclusters Toward the Oxygen Reduction in Acid Medium

P. Balbuena, J. Seminario, L. A. Agapito, 2009 .

Species Distribution During Solid Electrolyte Interphase Formation on Lithium Using MD/DFT-Parameterized Kinetic Monte Carlo Simulations

Fernando A. Soto, P. Balbuena, U. Krewer, 2023, The Journal of Physical Chemistry C.

CO adsorption on Pt clusters supported on graphite

G. Ramos-Sánchez, P. Balbuena, 2014 .

Interactions of platinum clusters with a graphite substrate.

G. Ramos-Sánchez, P. Balbuena, 2013, Physical chemistry chemical physics : PCCP.

Revealing reaction mechanisms of nanoconfined Li2S: implications for lithium-sulfur batteries.

P. Mukherjee, Shiguo Zhang, P. Balbuena, 2018, Physical chemistry chemical physics : PCCP.

Single-atom Pd-Ru pair on Pt surface for promoting hydrogen oxidation in alkaline media

Fernando A. Soto, T. Deng, Chunsheng Wang, 2020 .

Theoretical infrared and terahertz spectra of an RDX/aluminum complex.

P. Balbuena, J. M. Martínez de la Hoz, Carlos Guadarrama-Pérez, 2010, The journal of physical chemistry. A.

Small-Molecule Activation Driven by Confinement Effects

P. Balbuena, J. M. M. L. Hoz, 2015 .

First-Principles Calculations of Lithiation of a Hydroxylated Surface of Amorphous Silicon Dioxide

P. Balbuena, G. Ramírez-Caballero, Saul Perez-Beltran, 2015 .

Understanding Solid Electrolyte Interphase Nucleation and Growth on Lithium Metal Surfaces

P. Balbuena, Stefany Angarita-Gomez, 2021, Batteries.

Liquid state properties of SEI components in dimethoxyethane.

P. Balbuena, E. Kamphaus, 2021, The Journal of chemical physics.

Insights into lithium ion deposition on lithium metal surfaces.

P. Balbuena, Stefany Angarita-Gomez, 2020, Physical chemistry chemical physics : PCCP.

Charge-mediated cation deposition on metallic surfaces

P. Balbuena, R. Longo, Luis E. Camacho-Forero, 2019, Journal of Materials Chemistry A.

Model systems for screening and investigation of lithium metal electrode chemistry and dendrite formation.

P. Balbuena, E. Kamphaus, Karoline Hight, 2019, Physical chemistry chemical physics : PCCP.

Dynamics of the Lithiation and Sodiation of Silicon Allotropes: From the Bulk to the Surface

Fernando A. Soto, P. Balbuena, F. El-Mellouhi, 2017 .

Influence of diluent concentration in localized high concentration electrolytes: elucidation of hidden diluent-Li+ interactions and Li+ transport mechanism

Ji‐Guang Zhang, P. El-Khoury, P. Balbuena, 2021, Journal of Materials Chemistry A.

A computational approach to characterize formation of a passivation layer in lithium metal anodes

P. Balbuena, J. Kwon, Sungwon Hwang, 2020 .

Enhancing Hydrogen Evolution Activity of Monolayer Molybdenum Disulfide via a Molecular Proton Mediator

Fernando A. Soto, J. Hone, A. Harutyunyan, 2021, ACS Catalysis.

Molecular Dynamics Studies of Graphite Exfoliation Using Supercritical CO2

P. Balbuena, L. Coelho, J. L. Gomez-Ballesteros, 2014 .

Combined density functional theory/kinetic Monte Carlo investigation of surface morphology during cycling of Li-Cu electrodes

P. Balbuena, K. Hankins, E. Kamphaus, 2021, Electrochimica Acta.

Effects of Confinement on Oxygen Adsorbed between Pt(111) Surfaces

P. Balbuena, G. Ramírez-Caballero, 2009 .

Complexation of Cu(II) Ions with the lowest generation poly(amido-amine)-OH dendrimers: a molecular simulation study.

P. Balbuena, Francisco Tarazona-Vasquez, 2005, The journal of physical chemistry. B.

Theoretical Analysis of Oxygen Adsorption on Pt-Based Clusters Alloyed with Co, Ni, or Cr Embedded in a Pt Matrix

P. Balbuena, J. Seminario, D. Altomare, 2003 .

The Structure of Benzoquinone Chemisorbed on Pd(111): Simulation of EC-STM Images and HREELS Spectra by Density Functional Theory

P. Balbuena, Youn-Geun Kim, M. Soriaga, 2012, Electrocatalysis.

Mesoscale Understanding of Lithium Electrodeposition for Intercalation Electrodes

P. Mukherjee, P. Balbuena, Zhixiao Liu, 2018, The Journal of Physical Chemistry C.

Activity and Durability of PEFCs Alloy Core-Shell Catalysts: Role of Surface Oxidation

G. Ramos-Sánchez, P. Balbuena, F. Godínez-Salomón, 2014 .

Solvation pressures for simple fluids in micropores

K. Gubbins, P. Balbuena, D. Berry, 1993 .

Effect of Confinement on PVT Properties of Hydrocarbons in Shale Reservoirs

G. Moridis, T. Blasingame, P. Balbuena, 2014 .

Mechanisms of alumina growth via atomic layer deposition on nickel oxide and metallic nickel surfaces.

P. Balbuena, Francisco Ospina-Acevedo, Saul Perez Beltran, 2019, Physical chemistry chemical physics : PCCP.

Organic molecule-functionalized Zn3P2 nanowires for photochemical H2 production: DFT and experimental analyses

G. Ramos-Sánchez, P. Balbuena, Zhengdong Cheng, 2014 .

Molecular dynamics simulations of H2 adsorption in tetramethyl ammonium lithium phthalocyanine crystalline structures.

P. Balbuena, L. Scanlon, G. Sandí, 2008, The journal of physical chemistry. B.

Density Functional Theory Study of Copper Clusters

P. Balbuena, J. Seminario, P. Derosa, 1999 .

Highly Reversible Aqueous Zinc Batteries enabled by Zincophilic–Zincophobic Interfacial Layers and Interrupted Hydrogen‐Bond Electrolytes

Fernando A. Soto, T. Deng, Chunsheng Wang, 2021, Angewandte Chemie.

Toggling Stereochemical Activity through Interstitial Positioning of Cations between 2D V2O5 Double Layers

D. Fischer, P. Balbuena, J. Andrews, 2023, Chemistry of Materials.

Kinetics and mechanism of hydrogenation of furfural on Cu / SiO 2 catalysts

Yuguang Ma, D. Resasco, P. Balbuena, 2010 .

Investigation of the Effect of Graphene-encapsulation on the O2 Release Phenomenon from LixCoO2, Studied by In-situ Heating STEM/EELS

Fernando A. Soto, K. Amine, Tara Foroozan, 2018, Microscopy and Microanalysis.

Computational Studies of Lithium Intercalation in Model Graphite in the Presence of Tetrahydrofuran

P. Balbuena, Andres I. Marquez, A. Vargas, 1998 .

Effect of solid electrolyte interphase on the reactivity of polysulfide over lithium-metal anode

P. Balbuena, S. Bertolini, 2017 .

Structural and reactivity properties of finite length cap-ended single-wall carbon nanotubes.

Jin Zhao, Jin Zhao, P. Balbuena, 2006, The journal of physical chemistry. A.

In situ optical measurement of the rapid Li intercalation and deintercalation dynamics in colloidal 2D layered TiS2 nanodiscs.

D. Rossi, D. Son, P. Balbuena, 2016, Nanoscale.

Why Porous Materials Have Selective Adsorptions: A Rational Aspect from Electrodynamics.

Yuguang Ma, P. Balbuena, X. Bu, 2017, Inorganic chemistry.

Synthesis, Characterization, and Post-Synthetic Modification of a Micro/Mesoporous Zirconium-Tricarboxylate Metal-Organic Framework: Towards the Addition of Acid Active Sites

P. Balbuena, G. Ramírez-Caballero, V. Baldovino-Medrano, 2019, CrystEngComm.

Low-energy selective capture of carbon dioxide by a pre-designed elastic single-molecule trap.

Yuguang Ma, P. Balbuena, Mario Wriedt, 2012, Angewandte Chemie.

Direct and in situ examination of Li+ transport kinetics in isotope labelled solid electrolyte interphase

J. Ho, P. Balbuena, Xiaolin Li, 2023, 2308.04701.

Dynamic evolution of supported metal nanocatalyst/carbon structure during single-walled carbon nanotube growth.

Diego A. Gómez-Gualdrón, P. Balbuena, J. F. Alvarado, 2012, ACS nano.

Reactivity of Cu and Co Nanoparticles Supported on Mo-Doped MgO

P. Balbuena, Behnaz Rahmani Didar, 2019, Industrial & Engineering Chemistry Research.

Potential Energy Surface Profile of the Oxygen Reduction Reaction on a Pt Cluster: Adsorption and Decomposition of OOH and H2O2.

P. Balbuena, Yixuan Wang, 2005, Journal of chemical theory and computation.

Dynamic Monte Carlo simulations of O2 adsorption and reaction on Pt(1 1 1)

A. Jansen, J. Lukkien, P. Balbuena, 2003 .

Emulating synaptic behavior in surface-functionalized MoS2 through modulation of interfacial charge transfer via external stimuli.

Fernando A. Soto, Lei Fang, P. Balbuena, 2022, Physical chemistry chemical physics : PCCP.

Dissolution-Resistant Core−Shell Materials for Acid Medium Oxygen Reduction Electrocatalysts

P. Balbuena, G. Ramírez-Caballero, 2010 .

Pt(II) uptake by dendrimer outer pockets: 1. Solventless ligand exchange reaction.

P. Balbuena, Francisco Tarazona-Vasquez, 2008, The journal of physical chemistry. B.

Reduction mechanisms of additives on Si anodes of Li-ion batteries.

P. Balbuena, J. M. Martínez de la Hoz, 2014, Physical chemistry chemical physics : PCCP.

Sulfurized Polyacrylonitrile (SPAN): Changes in Mechanical Properties during Electrochemical Lithiation

P. Balbuena, Saul Perez Beltran, 2021 .

Hole Polaron Diffusion in the Final Discharge Product of Lithium–Sulfur Batteries

P. Mukherjee, P. Balbuena, Zhixiao Liu, 2017 .