Gregory J. Beran, Ph.D.
Affiliations: | 2005 | University of California, Berkeley, Berkeley, CA, United States |
Area:
Theoretical ChemistryGoogle:
"Gregory Beran"Mean distance: 8.7 | S | N | B | C | P |
Parents
Sign in to add mentor| Martin Head-Gordon | grad student | 2005 | UC Berkeley | |
| (Fast electronic structure methods for studying highly-correlated molecular systems.) | ||||
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Publications
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| Hartman JD, Day GM, Beran GJ. (2016) Enhanced NMR Discrimination of Pharmaceutically Relevant Molecular Crystal Forms through Fragment-Based Ab Initio Chemical Shift Predictions. Crystal Growth & Design. 16: 6479-6493 |
| Beran GJ, Hartman JD, Heit YN. (2016) Predicting Molecular Crystal Properties from First Principles: Finite-Temperature Thermochemistry to NMR Crystallography. Accounts of Chemical Research |
| Heit YN, Beran GJ. (2016) How important is thermal expansion for predicting molecular crystal structures and thermochemistry at finite temperatures? Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials. 72: 514-29 |
| Hartman JD, Kudla RA, Day GM, et al. (2016) Benchmark fragment-based (1)H, (13)C, (15)N and (17)O chemical shift predictions in molecular crystals. Physical Chemistry Chemical Physics : Pccp |
| Beran GJ. (2016) Modeling Polymorphic Molecular Crystals with Electronic Structure Theory. Chemical Reviews |
| Beran GJ. (2015) Compressive Sensing in Quantum Chemistry: A Little Computation Goes a Long Way. Acs Central Science. 1: 14-5 |
| Řezáč J, Huang Y, Hobza P, et al. (2015) Benchmark Calculations of Three-Body Intermolecular Interactions and the Performance of Low-Cost Electronic Structure Methods. Journal of Chemical Theory and Computation. 11: 3065-3079 |
| Hartman JD, Monaco S, Schatschneider B, et al. (2015) Fragment-based (13)C nuclear magnetic resonance chemical shift predictions in molecular crystals: An alternative to planewave methods. The Journal of Chemical Physics. 143: 102809 |
| Huang Y, Beran GJ. (2015) Reliable prediction of three-body intermolecular interactions using dispersion-corrected second-order Møller-Plesset perturbation theory. The Journal of Chemical Physics. 143: 044113 |
| Hartman JD, Neubauer TJ, Caulkins BG, et al. (2015) Converging nuclear magnetic shielding calculations with respect to basis and system size in protein systems. Journal of Biomolecular Nmr |