About

Victor Batista is the John Gamble Kirkwood Professor of Chemistry at Yale University and a distinguished member of the Yale faculty since 2001. His primary research interests lie in theoretical chemistry, with additional focus on chemical biology, inorganic chemistry, materials chemistry, organic chemistry, physical chemistry, and biophysical chemistry. Batista's research involves the development of rigorous and practical methods for simulating quantum processes in complex systems, with applications in photochemical processes in proteins, semiconductor materials, and environmental systems. His work aims to understand molecular mechanisms of photon energy detection and utilization, including the primary photochemical event in vertebrate vision, and to explore quantum effects such as tunneling and coherences in biological and material systems. Batista has made significant progress in establishing quantum mechanical approaches for describing the properties of complex quantum systems and investigates their applications in light harvesting, climate-related complexes, and quantum computing. He holds a B.Sc. from the Universidad de Buenos Aires and a Ph.D. from Boston University, with postdoctoral experience at the University of California, Berkeley, and the University of Toronto. Batista has received numerous awards, including the NSF Career Award, Sloan Fellowship, and the Camille Dreyfus Teacher-Scholar Award, and is a member of professional societies such as the American Chemical Society and the Biophysical Society.

Research topics

• Chemistry
• Biochemistry
• Materials science
• Nanotechnology
• Organic chemistry
• Physics
• Photochemistry
• Engineering
• Biology
• Biophysics
• Optoelectronics
• Computational chemistry
• Inorganic chemistry
• Mineralogy
• Physical chemistry
• Chemical engineering

Selected publications

• Introduction: Quantum Computing

  Chemical Reviews · 2026-01-14

  articleSenior author
  PublisherDOI

• Qumode-Based Variational Quantum Eigensolver for Molecular Excited States

  Journal of Chemical Theory and Computation · 2026-01-15 · 3 citations

  articleOpen accessSenior authorCorresponding

  We introduce the qumode subspace variational quantum eigensolver (QSS-VQE), a hybrid quantum-classical algorithm for computing molecular excited states using the Fock basis of bosonic qumodes in circuit quantum electrodynamics (cQED) devices. This approach harnesses the native universal gate sets of qubit-qumode architectures to construct highly expressive variational ansatze, offering potential advantages over conventional qubit-based methods. In QSS-VQE, the electronic structure Hamiltonian is first mapped to a qubit representation and subsequently embedded into the Fock space of bosonic qumodes, enabling efficient state preparation and reduced quantum resource requirements. We demonstrate the performance of QSS-VQE through simulations of molecular excited states, including dihydrogen and a conical intersection in cytosine. Additionally, we explore a bosonic model Hamiltonian to assess the expressivity of qumode gates, identifying regimes where qumode-based implementations outperform purely qubit-based approaches. These results highlight the promise of leveraging bosonic degrees of freedom for enhanced quantum simulation of complex molecular systems.

  PublisherOA PDFDOI

• Advancing Reproducibility and Open Data in Theoretical and Computational Chemistry

  Journal of Chemical Theory and Computation · 2026-04-23

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  PublisherDOI

• Nonadiabatic H-atom scattering channels on Ge(111) elucidated by the hierarchical equations of motion

  The Journal of Chemical Physics · 2026-01-14 · 2 citations

  articleOpen accessSenior author

  Atomic and molecular scattering at semiconductor interfaces plays a central role in surface chemistry and catalysis, yet predictive simulations remain challenging due to strong nonadiabatic effects, causing the breakdown of the Born-Oppenheimer approximation. Here, we present fully quantum simulations of H-atom scattering from the Ge(111)c(2 × 8) rest site using the hierarchical equations of motion (HEOM) with matrix product states. The system is modeled by mapping a density functional theory potential energy surface onto a Newns-Anderson Hamiltonian. Our simulations reproduce the experimentally observed bimodal kinetic energy distributions, capturing both elastic and energy-loss channels. By systematically examining atom-surface coupling, incident energy, and isotope substitution, we identify the strong-coupling regime required to recover the experimental energy-loss profile. This regime suppresses the elastic peak, implying additional site-specific scattering channels in the observed elastic peak. Deuterium substitution further produces a subtle shift in the energy-loss peak, consistent with experiment. These results establish HEOM as a rigorous framework for quantum surface scattering, capable of capturing nonadiabatic dynamics beyond electronic friction and perturbative approaches.

  PublisherOA PDFDOI

• Solving Constrained Optimization Problems Using Hybrid Qubit-Qumode Quantum Devices

  Journal of Chemical Theory and Computation · 2026-05-14

  preprintOpen accessSenior authorCorresponding

  Variational Quantum Algorithms (VQAs) provide a promising framework for tackling complex optimization problems on near-term quantum hardware. Here, we demonstrate that hybrid qubit-qumode quantum devices offer an efficient route to solving Quadratic Unconstrained Binary Optimization (QUBO) problems using the Echoed Conditional Displacement Variational Quantum Eigensolver (ECD-VQE). Leveraging circuit quantum electrodynamics (cQED) architectures, we encode QUBO instances across multiple qumodes weakly coupled to a single qubit and extract binary solutions directly from photon-number measurements. We apply ECD-VQE to the Binary Knapsack Problem and show that it outperforms the Quantum Approximate Optimization Algorithm (QAOA) implemented on conventional qubit circuits, achieving higher-quality solutions with dramatically fewer resources. We also demonstrate that ECD-VQE can be extended to chemically motivated tasks such as active-space selection for multireference electronic structure methods. These results highlight the utility of hybrid qubit-qumode platforms for a broad class of NP-hard and chemistry-related optimization problems and demonstrate that variational ECD ansatz can realize expressive state preparation with significantly shallower circuits than qubit-only architectures, positioning qubit-qumode gates as compelling candidates for constrained optimization in early fault-tolerant quantum computing.

  PublisherOA PDFDOI

• The Syntax of Matter: Synthesis Planning as the Foundation of Generative Chemistry

  ChemRxiv · 2026-04-21

  articleOpen accessSenior author

  Recent advances in deep learning have improved benchmark performance for chemical property prediction, yet reliable transfer to new chemical domains remains limited. A contributing factor is that many models treat molecules primarily as static graphs, ignoring the causal logic of how they are constructed. This review surveys multistep synthesis planning (2020-2026) and argues that the field is undergoing a fundamental transition: from an Era of Navigability (2018-2023), focused on the computational feasibility of finding any route through combinatorial search space, to an Era of Validity (2024-Present), focused on the chemical correctness of those routes. We organize the literature around two dominant paradigms, search-based planning and direct sequence generation, and analyze how their design choices relate to different notions of validity. To resolve the ambiguity of current "solvability" metric, which frequently exceeds 99% by measuring only topological connectivity, we introduce a formalized Hierarchy of Chemical Validity (Solv-N). This framework distinguishes between syntactic (Solv-0) and topological (Solv-1) success, which are largely solved, and the higher-order constraints of selectivity (Solv-2) and executability (Solv-3), which remain open challenges. We critically examine how legacy benchmarks and inflated virtual inventories obscure this distinction, and we conclude with a roadmap for synthesis-aware foundation models evaluated under explicit Tier 2-3 constraints.

  PublisherDOI

• Metal-Dependent Asynchronicity of Concerted Proton–Electron Transfer to a High-Valent Copper(III) Complex and Its Nickel(III) Analogue

  Inorganic Chemistry · 2025-07-08 · 6 citations

  articleCorresponding

  A high-valent formally copper(III) complex, [Cu(pyalk)2]+(2) (pyalk = 2-(2′-pyridyl)-2-propanolate), is isolated and characterized by a variety of physical methods, including X-ray crystallography and DFT computational modeling. Complex 2 is found to undergo fast proton-coupled electron transfer with phenol and hydrocarbon substrates, resulting in the reduction of the metal center and protonation of the pyalk ligand. Analysis of kinetic data for the reaction of 2 with both types of substrates suggests that 2 reacts through a concerted proton–electron transfer (CPET) pathway. Thermodynamic analysis indicates that the O–H bond formed during CPET by 2 has a high bond dissociation enthalpy of 103 kcal/mol, consistent with the fast reactivity of 2 as compared to its isostructural nickel(III) analogue, [Ni(pyalk)2]+ (4). Compared to 4, 2 reacts 5–10 times faster with phenol and hydrocarbon substrates and has an O–H BDE ∼6 kcal/mol higher than 4. Further analysis suggests that 4 may undergo CPET through a more basic asynchronous pathway than 2, which may cause the CPET rate with 4 to be much faster than expected from the Bell–Evans–Polanyi principle.

  PublisherDOI

• Dynamic and structural insights into allosteric regulation on MKP5 a dual-specificity phosphatase

  Nature Communications · 2025-07-31 · 2 citations

  articleOpen access

  Dual-specificity mitogen-activated protein kinase (MAPK) phosphatases (MKPs) directly dephosphorylate and inactivate the MAPKs. Although the catalytic mechanism of dephosphorylation of the MAPKs by the MKPs is established, a complete molecular picture of the regulatory interplay between the MAPKs and MKPs still remains to be fully explored. Here, we sought to define the molecular mechanism of MKP5 regulation through an allosteric site within its catalytic domain. We demonstrate using crystallographic and NMR spectroscopy approaches that residue Y435 is required to maintain the structural integrity of the allosteric pocket. Along with molecular dynamics simulations, these data provide insight into how changes in the allosteric pocket propagate conformational flexibility in the surrounding loops to reorganize catalytically crucial residues in the active site. Furthermore, Y435 is required for the interaction with p38 MAPK and JNK, thereby promoting dephosphorylation. Collectively, these results demonstrate critical roles for the allosteric site in coordinating both MKP5 catalysis and MAPK binding. Authors show that the MKP5 phosphatase domain – required for catalysis – contains an allosteric site maintained by key hydrophobic residues, and this allosteric pocket binds MAPK which induces conformational changes that promote MAPK dephosphorylation.

  PublisherOA PDFDOI

• Electrochemical Deposition of an <i>N</i> -Heterocyclic Carbene (NHC) Functionalized CO ₂ Reduction Catalyst on Au Electrodes

  Journal of the American Chemical Society · 2025-11-05 · 2 citations

  articleCorresponding

  reduction.

  PublisherDOI

• FragmentRetro: A Quadratic Retrosynthetic Method Based on Fragmentation Algorithms

  ArXiv.org · 2025-09-18

  preprintOpen accessSenior author

  Retrosynthesis, the process of deconstructing a target molecule into simpler precursors, is crucial for computer-aided synthesis planning (CASP). Widely adopted tree-search methods often suffer from exponential computational complexity. In this work, we introduce FragmentRetro, a novel retrosynthetic method that leverages fragmentation algorithms, specifically BRICS and r-BRICS, combined with stock-aware exploration and pattern fingerprint screening to achieve quadratic complexity. FragmentRetro recursively combines molecular fragments and verifies their presence in a building block set, providing sets of fragment combinations as retrosynthetic solutions. We present the first formal computational analysis of retrosynthetic methods, showing that tree search exhibits exponential complexity $O(b^h)$, DirectMultiStep scales as $O(h^6)$, and FragmentRetro achieves $O(h^2)$, where $h$ represents the number of heavy atoms in the target molecule and $b$ is the branching factor for tree search. Evaluations on PaRoutes, USPTO-190, and natural products demonstrate that FragmentRetro achieves high solved rates with competitive runtime, including cases where tree search fails. The method benefits from fingerprint screening, which significantly reduces substructure matching complexity. While FragmentRetro focuses on efficiently identifying fragment-based solutions rather than full reaction pathways, its computational advantages and ability to generate strategic starting candidates establish it as a powerful foundational component for scalable and automated synthesis planning.

  PublisherOA PDFDOI

Recent grants

• Studies of Allostery between Multi-domain Proteins and Nucleic Acid Complexes

  NIH · $1.4M · 2021–2025

• NER: Modeling Quantum-coherent Electronic Excitations in Functionalized Semiconductor Nanostructures

  NSF · $100k · 2004–2006

• Computational and Biochemical Studies of Temperature Effects on Allostery in the Imidazole Glycerol Phosphate Synthase (IGPS) from T. maritima

  NIH · $289k · 2014–2018

• Studies of Electronic Relaxation and Coherent Control in Functionalized Semiconductors

  NSF · $275k · 2007–2010

• CCI Phase I: NSF Center for Quantum Dynamics on Modular Quantum Devices (CQD-MQD)

  NSF · $1.8M · 2021–2025

Frequent coauthors

• Gary W. Brudvig

  Yale University

  170 shared

• Robert H. Crabtree

  Stanford University

  104 shared

• Benjamin Rudshteyn

  Schrodinger (United States)

  85 shared

• Ivan Rivalta

  68 shared

• Ke Yang

  57 shared

• Charles A. Schmuttenmaer

  Yale University

  53 shared

• George P. Lisi

  Providence College

  42 shared

• Mehmed Z. Ertem

  Brookhaven National Laboratory

  40 shared

Awards & honors

• ACS PRF-G6 Award (2002)
• Hellman Family Junior Faculty Award (2002)
• Research Corporation Innovation Award (2002)
• NSF Career Award (2004)
• NSF Nanoscale Exploratory Research Award (2004)