About

From understanding to designing new materials and processes: Elucidating microscopic events behind observable device-level performances.

Research topics

• Chemistry
• Materials science
• Metallurgy
• Inorganic chemistry
• Chemical engineering
• Artificial Intelligence
• Physical chemistry
• Nanotechnology
• Computer Science
• Organic chemistry
• Chemical physics
• Computational chemistry
• Psychology

Selected publications

• CCDC 2374364: Experimental Crystal Structure Determination

  The Cambridge Structural Database · 2026-05-06

  datasetOpen access

  An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  PublisherDOI

• Nanoengineering of non-aqueous liquid electrolyte solutions for future lithium metal batteries

  KITopen · 2026-01-01

  articleOpen access

  Research and development of non-aqueous electrolyte solutions are essential for practical advancement towards the production of high-energy lithium metal batteries (LMBs). An ideal LMB electrolyte solution should enable highly efficient, uniform and prolonged lithium metal plating and stripping, preserve the electrodes’ electro(chemo)mechanical properties and ensure compatibility with all cell components. However, despite extensive research efforts, scientists have yet to achieve an electrolyte design that meets these requirements simultaneously. Here, by examining the nanoengineering aspects of various non-aqueous electrolyte solution designs, we elucidate the understanding of the nanoscale physicochemical and electrochemical processes taking place in LMBs, which are mainly governed by the thermodynamic and kinetic properties of the electrolyte system. We also explore emerging research directions and propose an accelerated, iterative framework that integrates nanoengineering principles with machine learning, high-throughput computation and experimentation to facilitate the development of next-generation non-aqueous electrolyte solutions for practical LMBs.

  PublisherDOI

• Decoupling Physical and Chemical Effects in Underground Hydrogen Storage: A Multiscale Evaluation of Carbonate and Shale Rocks

  SSRN Electronic Journal · 2026-01-01

  preprintOpen access
  PublisherDOI

• CCDC 2322823: Experimental Crystal Structure Determination

  The Cambridge Structural Database · 2026-05-06

  datasetOpen access

  An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  PublisherDOI

• CSD 2444221: Experimental Crystal Structure Determination

  The Cambridge Structural Database · 2026-05-06

  datasetOpen access

  An entry from the Inorganic Crystal Structure Database, the world’s repository for inorganic crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the joint CCDC and FIZ Karlsruhe Access Structures service and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  PublisherDOI

• Revealing key structures for reversible sulfur redox in amorphous polymeric sulfur

  Nature Materials · 2026-01-28 · 3 citations

  article
  PublisherDOI

• Nanoengineering of non-aqueous liquid electrolyte solutions for future lithium metal batteries

  Nature Nanotechnology · 2026-02-18 · 2 citations

  article
  PublisherDOI

• CCDC 2374365: Experimental Crystal Structure Determination

  The Cambridge Structural Database · 2026-05-06

  datasetOpen access

  An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  PublisherDOI

• Electron Transfer through Molecular Films for Neuromorphic Computing

  ECS Meeting Abstracts · 2025-07-11

  articleSenior author

  The development of materials with neuromorphic behavior is essential for advancing computing hardware capable of mimicking biological neural networks. This work presents a comparative study of electron transfer mechanisms in thin films of two distinct types of materials with neuromorphic potential: (i) metal complexes such as [RuᴵᴵL₂](PF₆)₂, where L represents 2,6-bis(phenylazo)pyridine, and (ii) electroactive metal-organic frameworks (MOFs) like Zn²⁺-pyrazolate-based MOF with redox-active naphthalene diimide (NDI) groups, referred to as Zn(pyrazol-NDI) (where pyrazol-NDI = 1,4-bis[(3,5-dimethyl)-pyrazol-4-yl]naphthalenediimide). Both systems exhibit redox-driven conductivity and dynamic charge transport properties, which are crucial for enabling neuromorphic functionality. The molecular structure and electronic properties of these materials were optimized using density functional theory (DFT) with the Perdew–Burke–Ernzerhof (PBE) functional. Charge transport mechanisms were analyzed via time-dependent DFT (TD-DFT) for the molecular complexes and ab initio molecular dynamics (AIMD). These computational approaches provided insights into how structural and electronic features influence charge mobility under realistic conditions. In the [RuᴵᴵL₂](PF₆)₂ system, the inter-fragment charge transfer (IFCT) mechanism is driven by strong electronic coupling between Ru centers and the alignment of frontier molecular orbitals. TD-DFT calculations highlight the ability of this system to efficiently redistribute charge within dimeric structures, a key characteristic for mimicking synaptic-like behavior. Conversely, the Zn(pyrazol-NDI) MOF operates via a redox-hopping mechanism, where charge carriers sequentially migrate through naphthalenediimide (NDI) linkers. AIMD simulations demonstrate that the three-dimensional periodicity and dynamic interactions between linkers and Zn nodes facilitate effective charge transport. This study highlights the potential of both molecular complexes and MOFs as materials with neuromorphic behavior. By fine-tuning molecular and framework architectures, it is possible to optimize charge transfer properties for applications in neuromorphic computing. Figure 1

  PublisherDOI

• Origin of Stabilization of Ligand-Centered Mixed Valence Ruthenium Azopyridine Complexes: DFT Insights for Neuromorphic Applications

  The Journal of Physical Chemistry Letters · 2025-06-10

  articleOpen accessSenior authorCorresponding

  Redox-driven conductance changes are critical processes in molecular- and coordination-complex-based memristive thin films and devices that are envisioned for neuromorphic technologies, but fundamental mechanisms of conductance switching are not fully understood. Here, we explore charge disproportionation (CD) processes in [RuIIL2](PF6)2 molecular systems that intrinsically involve interfragment charge transfer (IFCT). Using a combination of ab initio molecular dynamics simulation (AIMD), time-dependent density functional theory (TD-DFT), and density functional theory (DFT) calculations, we investigate the electron transfer mechanisms and the roles of temperature and cell volumetric expansion in facilitating the counterion movements and electronic transitions required for low-cost IFCT and charge redistribution. A detailed analysis of the density of states and TD-DFT calculations highlights that unpaired electrons play a crucial role in low-energy transitions, with the azo (N═N) groups of the ligand serving as the primary sites for electronic transport between molecular fragments, further stabilizing the asymmetric state. Localization of added electrons on azo ligands occurs with negligible change at the Ru centers, supported by atomic volume expansions up to +4.74 bohr3, and goes along with a progressive reduction of the HOMO–LUMO gap across redox states, suggesting enhanced conductivity. The TD-DFT analysis reveals a dominant IFCT excitation at 2082.76 nm in the doubly reduced (22) state, while a stabilization energy of 1.20 eV of the asymmetric (13) state relative to the symmetric (22) state is predicted by constrained DFT. Periodic DFT and AIMD simulations emulating a molecular film show that the stabilization of the asymmetric state, relative to a symmetric one, translates in net charge separation values (order of ∼0.33 e) that are strongly linked to increased counterion mobility (average counterion displacements exceeding 0.7 Å per atom during CD events) and the involvement of azo groups in electron redistribution. These findings, which align with previously reported experimental and computational data, provide key insights into the IFCT mechanisms and electronic transport facilitated by azo groups, with important implications for redox-driven memristive and neuromorphic technologies.

  PublisherDOI

Recent grants

• REU Site: A Chemical Engineering Approach to the Materials/Biology Interface

  NSF · $250k · 2006–2010

• Collaborative Proposal: Bimetallic Oxyhydroxide Surfaces for Highly Active and Stable Acidic Oxygen Evolution Electrocatalysts

  NSF · $211k · 2020–2024

Frequent coauthors

• Fernando A. Soto

  UPMC McKeesport

  51 shared

• Guadalupe Ramos‐Sánchez

  Universidad Autónoma Metropolitana

  47 shared

• Jorge M. Seminario

  Texas A&M University – Central Texas

  45 shared

• L. G. Scanlon

  43 shared

• Saul Perez Beltran

  Texas A&M University

  43 shared

• Julibeth M. Martínez de la Hoz

  Freeport-McMoRan (United States)

  40 shared

• Gustavo E. Ramírez‐Caballero

  39 shared

• Luis E. Camacho‐Forero

  Texas A&M University

  39 shared

Labs

• Balbuena LabPI

  MEMBERS Principal Investigator Prof. Perla B. Balbuena Office: JEB 240 Phone: 979.845.3375 Email: balbuena@tamu.edu Google Scholar ResearchGate Post-doctoral Associates

Awards & honors

• 2022 ECS Fellow
• 2020 AIChE Fellow
• 2020 TEES Research Impact Award
• 2018 TEES Eminent Professor
• 2018 The Association of Former Students of Texas A&M Univers…