PU
Pablo A. Unzueta
physics.chem-phblind testcond-mat.mtrl-scicrystal structure predictionbiomolecules, density functional theoryCambridge Structural Databaseconformational polymorphscs.LGdelocalization errorfragment methods
On Valency
published · living versionsW_he8wu28x·v1 · currentpublished
Machine-Learned NMR Shieldings in Molecular Solids with Built-In Hybrid-Functional Molecular Corrections
with Matthias Kellner, Ruben Rodriguez-Madrid, Jacob B. Holmes, Gregory J. O. Beran +2
1 version
Preprints & journals
12 papers in the corpus · 2019–2026Machine-Learned NMR Shieldings in Molecular Solids with Built-In Hybrid-Functional Molecular Corrections2608.21313v1 · Matthias Kellner, Ruben Rodriguez-Madrid, Jacob B. Holmes et al.2026 · 0 citationsarXivon Valency
Neural Networks Accelerate Ab Initio Multiple Spawning Simulations: A Case Study of Using Machine Learning Potentials for Excited State Dynamics10.26434/chemrxiv.15007443/v1 · Pablo A. Unzueta, Yuanheng Wang, Todd J. Martinez2026 · 0 citationsChemRxiv
Elucidating Norrish type I reactive pathways by ultrafast X-ray absorption spectroscopy.42602358 · Graßl, Martin, Unzueta, Pablo, Hillers-Bendtsen, Andreas E et al.2026 · 0 citationsChemical science. 2026;17(38):18469-18476
Contrasting conformational behaviors of molecules XXXI and XXXII in the seventh blind test of crystal structure prediction.39405195 · Beran, Gregory J O, Cook, Cameron J, Unzueta, Pablo A2026 · 6 citationsActa crystallographica Section B, Structural science, crystal engineering and materials. 2024
The seventh blind test of crystal structure prediction: structure ranking methods.39418598 · Hunnisett, Lily M, Francia, Nicholas, Nyman, Jonas et al.2026 · 79 citationsActa crystallographica Section B, Structural science, crystal engineering and materials. 2024
Reflections from the 2024 Large Language Model (LLM) Hackathon for Applications in Materials Science and Chemistry2411.15221v2 · Yoel Zimmermann, Adib Bazgir, Zartashia Afzal et al.2024 · 5 citationsarXiv
Fast and Scalable GPU-Accelerated Quantum Chemistry for Periodic Systems with Gaussian Orbitals: Implementation and Hybrid Density Functional Theory Calculations2410.22278v1 · Yuanheng Wang, Diptarka Hait, Pablo A. Unzueta et al.2024 · 1 citationarXiv
Prediction of photodynamics of 200 nm excited cyclobutanone with linear response electronic structure and ab initio multiple spawning.38912674 · Hait, Diptarka, Lahana, Dean, Fajen, O Jonathan et al.2024 · 16 citationsThe Journal of chemical physics. 2024;160(24)
Single-Point Extrapolation to the Complete Basis Set Limit through Deep Learning.37192428 · Holm, Soren, Unzueta, Pablo A, Thompson, Keiran et al.2023 · 3 citationsJournal of chemical theory and computation. 2023;19(14):4474-4483
Predicting Density Functional Theory-Quality Nuclear Magnetic Resonance Chemical Shifts via Δ-Machine Learning.33428408 · Unzueta, Pablo A, Greenwell, Chandler S, Beran, Gregory J O2021 · 76 citationsJournal of chemical theory and computation. 2021;17(2):826-840
Polarizable continuum models provide an effective electrostatic embedding model for fragment-based chemical shift prediction in challenging systems.32748418 · Unzueta, Pablo A, Beran, Gregory J O2021 · 18 citationsJournal of computational chemistry. 2020;41(26):2251-2265
Improving the accuracy of solid-state nuclear magnetic resonance chemical shift prediction with a simple molecular correction.31237586 · Dračínský, Martin, Unzueta, Pablo, Beran, Gregory J O2019 · 64 citationsPhysical chemistry chemical physics : PCCP. 2019;21(27):14992-15000
Career total: at least 30 works. 12 are in this corpus.
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