VB
Varinia Bernales
physics.chem-phcs.AIcs.MAcond-mat.mtrl-sciphysics.comp-phquant-phcs.LGdensity functional theoryAI‐assisted molecular designAI for science
On Valency
published · living versionsW_z5qwyvew·v1 · currentpublished
El Agente Fármaco: A Scalable AI Scientist for Drug Discovery
with Marcel Müller, Mohammad Ghazi Vakili, Yoshihiro Ogura, Ella Ashoori +11
1 version
Preprints & journals
47 papers in the corpus · 2012–2026Discovery of Nanomolar CDK2 Inhibitors Using Boltz-210.26434/chemrxiv.15010755/v1 · Sven M. Papidocha, Yoshihiro Ogura, Jiahe Ren et al.2026 · 0 citationsChemRxiv
HIP: Hessian Interatomic Potentials without derivatives.42869980 · Burger, Andreas, Thiede, Luca, Rønne, Nikolaj et al.2026 · 0 citationsNature computational science. 2026
El Agente Potente: High-Throughput Agentic Atomistic Simulations2609.14840v1 · Tsz Wai Ko, Jiaru Bai, Thomas Swanick et al.2026 · 0 citationsarXiv
La Agente Óptima: Towards Agentic Self-Driving Laboratories2609.04564v1 · Marcel Muller, Jiaru Bai, Willi Gottstein et al.2026 · 0 citationsarXiv
El agente cuántico: automating quantum simulations.42431214 · Gustin, Ignacio, Mantilla Calderón, Luis, Pérez-Sánchez, Juan B et al.2026 · 5 citationsReports on progress in physics. Physical Society (Great Britain). 2026;89(7)
Mapping the crystallization landscape of rare earth MOFs: a high-throughput investigation of structure, kinetics, and selectivity.42368432 · Gaidimas, Madeleine A, Kim, Gyu-Hee, Ye, Zi-Ming et al.2026 · 0 citationsChemical science. 2026;17(31):14918-14930
Lessons From Drug Discovery for Cryoprotective Agent Design: An AI-Oriented Perspective.42272450 · Wilczok, Dominika, Valdés-Hernández, Jesús, Bernales, Varinia et al.2026 · 1 citationAdvanced science (Weinheim, Baden-Wurttemberg, Germany). 2026;13(38):e75947
El Agente Seguro: An Agent for Chemical Safety10.26434/chemrxiv.15004378/v2 · Yeonghun Kang, Shi Xuan Leong, Hyun Suk Park et al.2026 · 0 citationsChemRxiv
Molecular Knowledge Representations in the Era of Artificial Intelligence10.26434/chemrxiv.15002830/v1 · Zijian Zhang, Jiaru Bai, Yuma Nakamura et al.2026 · 1 citationChemRxiv
Optimizing ground state preparation protocols with autoresearch2604.25610v2 · Luis Mantilla Calder'on, J'erome F. Gonthier, Ignacio Gustin et al.2026 · 0 citationsarXiv
QCalEval: Benchmarking Vision-Language Models for Quantum Calibration Plot Understanding2604.25884v1 · Shuxiang Cao, Zijian Zhang, Abhishek Agarwal et al.2026 · 1 citationarXiv
El Agente Forjador: Task-Driven Agent Generation for Quantum Simulation2604.14609v1 · Zijian Zhang, Aiwei Yin, Amaan Baweja et al.2026 · 2 citationsarXiv
El Agente Sólido: A New Age(nt) for Solid State Simulations2602.17886v1 · Sai Govind Hari Kumar, Yunheng Zou, Andrew Wang et al.2026 · 2 citationsarXiv
El Agente Gráfico: A Semantic Execution Runtime for Scientific Agents2602.17902v2 · Jiaru Bai, Abdulrahman Aldossary, Thomas Swanick et al.2026 · 4 citationsarXiv
El Agente Estructural: An Artificially Intelligent Molecular Editor2602.04849v2 · Changhyeok Choi, Yunheng Zou, Marcel Muller et al.2026 · 3 citationsarXiv
El Agente Quntur: A research collaborator agent for quantum chemistry2602.04850v3 · Juan B. P'erez-S'anchez, Yunheng Zou, Jorge A. Campos-Gonzalez-Angulo et al.2026 · 2 citationsarXiv
Materealize: a multi-agent deliberation system for end-to-end material design and synthesis2601.15743v1 · Seongmin Kim, Jaehwan Choi, Kunik Jang et al.2026 · 4 citationsarXiv
Schema for In-Context Learning2510.13905v3 · Pan Chen, Shaohong Chen, Mark Wang et al.2025 · 0 citationsarXiv
The elephant in the lab: Synthesizability in generative small-molecule design10.26434/chemrxiv-2025-1lcpq · Sven Michael Papidocha, Andreas Burger, Varinia Bernales et al.2025 · 16 citationsChemRxiv
Computer Vision for High-Throughput Materials Synthesis: A Tutorial for Experimentalists10.26434/chemrxiv-2025-m6r2j · Madeleine Gaidimas, Abhijoy Mandal, Pan Chen et al.2025 · 6 citationsChemRxiv
Steering towards safe self-driving laboratories.40826175 · Leong, Shi Xuan, Griesbach, Caleb E, Zhang, Rui et al.2025 · 44 citationsNature reviews. Chemistry. 2025;9(10):707-722
The Rise of Generative AI for Metal-Organic Framework Design and Synthesis2508.13197v1 · Chenru Duan, Aditya Nandy, Shyam Chand Pal et al.2025 · 22 citationsarXiv
El Agente: An Autonomous Agent for Quantum Chemistry2505.02484v2 · Yunheng Zou, Austin H. Cheng, Abdulrahman Aldossary et al.2025 · 56 citationsarXiv
Discovering chemical structure: general discussion.39665275 · Aspuru-Guzik, Alán, Bechtel, Tim, Bernales, Varinia et al.2026 · 1 citationFaraday discussions. 2025;256(0):177-220
Negative cooperativity upon hydrogen bond-stabilized O2 adsorption in a redox-active metal-organic framework.32555184 · Oktawiec, Julia, Jiang, Henry Z H, Vitillo, Jenny G et al.2020 · 72 citationsNature communications. 2020;11(1):3087
The role of cations in uranyl nanocluster association: a molecular dynamics study.31903472 · Newcomb, Ken, Bernales, Varinia, Tiwari, Surya Prakash et al.2020 · 0 citationsPhysical chemistry chemical physics : PCCP. 2020;22(4):1847-1854
Enhanced Fe-Centered Redox Flexibility in Fe-Ti Heterobimetallic Complexes.30957996 · Moore, James T, Chatterjee, Sudipta, Tarrago, Maxime et al.2020 · 40 citationsInorganic chemistry. 2019;58(9):6199-6214
Valence ππ* Excitations in Benzene Studied by Multiconfiguration Pair-Density Functional Theory.30540476 · Sharma, Prachi, Bernales, Varinia, Truhlar, Donald G et al.2019 · 35 citationsThe journal of physical chemistry letters. 2019;10(1):75-81
Density matrix renormalization group pair-density functional theory (DMRG-PDFT): singlet-triplet gaps in polyacenes and polyacetylenes.30842836 · Sharma, Prachi, Bernales, Varinia, Knecht, Stefan et al.2020 · 103 citationsChemical science. 2019;10(6):1716-1723
Rhodium catalyzed hydroformylation of olefins.30379334 · Bernales, Varinia, Froese, Robert D2019 · 19 citationsJournal of computational chemistry. 2019;40(2):342-348
Can Density Matrix Embedding Theory with the Complete Activate Space Self-Consistent Field Solver Describe Single and Double Bond Breaking in Molecular Systems?29481744 · Pham, Hung Q, Bernales, Varinia, Gagliardi, Laura2018 · 70 citationsJournal of chemical theory and computation. 2018;14(4):1960-1968
Structure and Dynamics of Zr6O8 Metal-Organic Framework Node Surfaces Probed with Ethanol Dehydration as a Catalytic Test Reaction.29458253 · Yang, Dong, Ortuño, Manuel A, Bernales, Varinia et al.2018 · 187 citationsJournal of the American Chemical Society. 2018;140(10):3751-3759
Computational Design of Functionalized Metal-Organic Framework Nodes for Catalysis.29392172 · Bernales, Varinia, Ortuño, Manuel A, Truhlar, Donald G et al.2020 · 191 citationsACS central science. 2018;4(1):5-19
Bridging Zirconia Nodes within a Metal-Organic Framework via Catalytic Ni-Hydroxo Clusters to Form Heterobimetallic Nanowires.28696712 · Platero-Prats, Ana E, League, Aaron B, Bernales, Varinia et al.2018 · 92 citationsJournal of the American Chemical Society. 2017;139(30):10410-10418
Molecular Rhodium Complexes Supported on the Metal-Oxide-Like Nodes of Metal Organic Frameworks and on Zeolite HY: Catalysts for Ethylene Hydrogenation and Dimerization.28537379 · Bernales, Varinia, Yang, Dong, Yu, Jun et al.2018 · 84 citationsACS applied materials & interfaces. 2017;9(39):33511-33520
Uranyl Peroxide Cage Cluster Solubility in Water and the Role of the Electrical Double Layer.28075118 · Peruski, Kathryn M, Bernales, Varinia, Dembowski, Mateusz et al.2018 · 28 citationsInorganic chemistry. 2017;56(3):1333-1339
Computationally-Guided Assignment of Unexpected Signals in the Raman Spectra of Uranyl Triperoxide Complexes.28075121 · Dembowski, Mateusz, Bernales, Varinia, Qiu, Jie et al.2018 · 45 citationsInorganic chemistry. 2017;56(3):1574-1580
Metal-Organic Framework Supported Cobalt Catalysts for the Oxidative Dehydrogenation of Propane at Low Temperature.28149950 · Li, Zhanyong, Peters, Aaron W, Bernales, Varinia et al.2022 · 255 citationsACS central science. 2017;3(1):31-38
Structural and Spectroscopic Characterization of Reaction Intermediates Involved in a Dinuclear Co-Hbpp Water Oxidation Catalyst.27933924 · Gimbert-Suriñach, Carolina, Moonshiram, Dooshaye, Francàs, Laia et al.2018 · 56 citationsJournal of the American Chemical Society. 2016;138(47):15291-15294
Tuning the Surface Chemistry of Metal Organic Framework Nodes: Proton Topology of the Metal-Oxide-Like Zr6 Nodes of UiO-66 and NU-1000.27792873 · Yang, Dong, Bernales, Varinia, Islamoglu, Timur et al.2018 · 199 citationsJournal of the American Chemical Society. 2016;138(46):15189-15196
Unprecedented selectivity in molecular recognition of carbohydrates by a metal-organic framework.27184781 · Yabushita, Mizuho, Li, Peng, Bernales, Varinia et al.2018 · 51 citationsChemical communications (Cambridge, England). 2016;52(44):7094-7
Sintering-Resistant Single-Site Nickel Catalyst Supported by Metal-Organic Framework.26836273 · Li, Zhanyong, Schweitzer, Neil M, League, Aaron B et al.2016 · 326 citationsJournal of the American Chemical Society. 2016;138(6):1977-82
Heterobimetallic Complexes That Bond Vanadium to Iron, Cobalt, and Nickel.26636345 · Clouston, Laura J, Bernales, Varinia, Cammarota, Ryan C et al.2016 · 48 citationsInorganic chemistry. 2015;54(24):11669-79
Bimetallic cobalt-dinitrogen complexes: impact of the supporting metal on N2 activation.26131773 · Clouston, Laura J, Bernales, Varinia, Carlson, Rebecca K et al.2015 · 83 citationsInorganic chemistry. 2015;54(19):9263-70
Catalytic silylation of dinitrogen with a dicobalt complex.25799204 · Siedschlag, Randall B, Bernales, Varinia, Vogiatzis, Konstantinos D et al.2015 · 183 citationsJournal of the American Chemical Society. 2015;137(14):4638-41
Effect of unsaturation on the absorption of ethane and ethylene in imidazolium-based ionic liquids.23713882 · Moura, Leila, Mishra, Manas, Bernales, Varinia et al.2014 · 43 citationsThe journal of physical chemistry. B. 2013;117(24):7416-25
Quantum mechanical continuum solvation models for ionic liquids.22734466 · Bernales, Varinia S, Marenich, Aleksandr V, Contreras, Renato et al.2012 · 338 citationsThe journal of physical chemistry. B. 2012;116(30):9122-9
Career total: 102 works. 47 are in this corpus.
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