Search Results - "Unzueta, Pablo A"

Predicting Density Functional Theory-Quality Nuclear Magnetic Resonance Chemical Shifts via Δ‑Machine Learning by Unzueta, Pablo A, Greenwell, Chandler S, Beran, Gregory J. O

“…First-principles prediction of nuclear magnetic resonance chemical shifts plays an increasingly important role in the interpretation of experimental spectra,…”
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Polarizable continuum models provide an effective electrostatic embedding model for fragment‐based chemical shift prediction in challenging systems by Unzueta, Pablo A., Beran, Gregory J. O.

“…Ab initio nuclear magnetic resonance chemical shift prediction provides an important tool for interpreting and assigning experimental spectra, but it becomes…”
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Single-Point Extrapolation to the Complete Basis Set Limit through Deep Learning by Holm, Soren, Unzueta, Pablo A., Thompson, Keiran, Martínez, Todd J.

“…Machine learning (ML) offers an attractive method for making predictions about molecular systems while circumventing the need to run expensive electronic…”
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Contrasting conformational behaviors of molecules XXXI and XXXII in the seventh blind test of crystal structure prediction by Beran, Gregory J O, Cook, Cameron J, Unzueta, Pablo A

“…Accurate modeling of conformational energies is key to the crystal structure prediction of conformational polymorphs. Focusing on molecules XXXI and XXXII from…”
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Fast and Scalable GPU-Accelerated Quantum Chemistry for Periodic Systems with Gaussian Orbitals: Implementation and Hybrid Density Functional Theory Calculations by Wang, Yuanheng, Hait, Diptarka, Unzueta, Pablo A, Zhang, Juncheng Harry, Martínez, Todd J

“…Efficient hybrid DFT simulations of solid state materials would be extremely beneficial for computational chemistry and materials science, but is presently…”
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Prediction of Photodynamics of 200 nm Excited Cyclobutanone with Linear Response Electronic Structure and Ab Initio Multiple Spawning by Hait, Diptarka, Lahana, Dean, Fajen, O. Jonathan, Paz, Amiel S. P, Unzueta, Pablo A, Rana, Bhaskar, Lu, Lixin, Wang, Yuanheng, Martinez, Todd J

“…J. Chem. Phys. 160, 244101 (2024) Simulations of photochemical reaction dynamics have been a challenge to the theoretical chemistry community for some time. In…”
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