个人简介

University of California, San Diego - B.S. (2000) University of California, Berkeley - Ph.D. (2005) Massachusetts Institute of Technology (MIT) - Postdoc. Fellow (2005-2007)

研究领域

Computational Chemistry/Materials Chemistry/Physical Chemistry

The Beran group uses computational quantum chemistry to understand condensed-phase systems such as molecular crystals. Like Legos, molecules can pack together in a variety of ways, or polymorphs, that exhibit different physical properties. In practice, crystal packing affects properties ranging from the dissolution of a pharmaceutical in the body to the taste of chocolate. Theory offers the potential to predict which polymorphs are most stable, to provide physical insights into the crystal packing, and even to engineer new crystal forms. Predicting molecular crystal structures correctly requires a very accurate treatment of the intra- and intermolecular interactions, and this is often computationally prohibitive with standard electronic structure methods. Therefore, much of our effort focuses on developing new electronic structure approximations that enable us to achieve reliable predictions with existing computational resources. We also seek to fill the gap between theory and experiment by predicting experimentally observable crystal properties that can help with structure identification and other experimental challenges. See the Beran group webpage for more information and a complete list of publications.

近期论文

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[47] First Reaction: "Compressive sensing in quantum chemistry: A little computation goes a long way." G. Beran. ACS Cent. Sci. 1 , ASAP (2015). Invited First Reaction article discussing compressive sensing in quantum chemistry. Highlight: "A new era for ab initio molecular crystal lattice energy prediction." G. Beran. Angew. Chem. Int. Ed. 54 , 396-398 (2015). Invited Highlight article on the sub-kJ/mol accuracy obtained for the benzene crystal lattice energy. "Advances in molecular quantum chemistry contained in the Q-Chem 4 program package." Yihan Shao et al. Mol. Phys. 113 184-215 (2015). "Fragment-based electronic structure approach for computing nuclear magnetic resonance chemical shifts in molecular crystals." J. Hartman and G. Beran. J. Chem. Theory Comput. 10, 4862-4872 (2014). Editorial: "Calculation of Complex Bio- and Organic Systems: From Ground-State Reactivity and Spectroscopy to Excited-State Dynamics." A. Dreuw, G. Beran, and J. Neugebauer. ChemPhysChem 15, 3139-3140 (2014). Editorial for a special themed issue organzied by the authors. "Exploiting space-group symmetry in fragment-based molecular crystal calculations." Y. Heit and G. Beran. J. Comput. Chem. 35, 2205-2214 (2014). "Dipole-mediated rectification of intramolecular photoinduced charge separation and charge recombination." D. Bao, S. Upadhyayula, J. Larsen, B. Xia, B. Georgieva, V. Nunez, E. Espinoza, J. Hartman, M. Wurch, A. Chang, C.-K. Lin, J. Larkin, K. Vasquez, G. Beran, and V. Vullev. J. Am. Chem. Soc. 136, 12966-12973 (2014). "Achieving high-accuracy intermolecular interactions by combining Coulomb-attenuated second-order Moller-Plesset perturbation theory with coupled Kohn-Sham dispersion." Yuanhang Huang, Matthew Goldey, Martin Head-Gordon, and Gregory Beran. J. Chem. Theory Comput. 10, 2054-2063 (2014). "Accurate molecular crystal modeling with fragment-based electronic structure methods." Gregory Beran, Shuhao Wen, Kaushik Nanda, Yuanhang Huang, and Yonaton Heit. in Prediction and Calculation of Crystal Structures: Methods and Applications edited by A. Aspuru-Guzik and S. Atahan-Evrenk, Springer, 59-93 (2014). "What Governs the Proton-Ordering in Ice XV?" Kaushik Nanda and Gregory Beran. J. Phys. Chem. Lett. 4, 3165-3169 (2013). "Communication: Constructing an implicit quantum mechanical/molecular mechanics solvent model by coarse-graining explicit solvent." Kelly Theel, Shuhao Wen, and Gregory Beran. J. Chem. Phys. 139, 081103 (2013). "Accelerating MP2C dispersion corrections for dimers and molecular crystals." Yuanhang Huang, Yihan Shao, and Gregory Beran. J. Chem. Phys. 138, 224112 (2013). "Boron carbides as efficient, metal-free visible-light-responsive photocatalysts." Jikai Liu, Shuhao Wen, Yang Hou, Fan Zuo, Gregory Beran, and Pingyun Feng. Angew. Chemie. Int. Ed. 52 3241-3245 (2013). Selected as a "Hot Paper" by the journal editors. "Visible-light-responsive copper (II) borate photocatalysts with intrinsic midgap states for water splitting." Jikai Liu, Shuhao Wen, Xiaoxin Zou, Fan Zou, Gregory Beran, and Pingyun Feng. J. Mater. Chem. A. 1, 1553-1556 (2013). "Prediction of organic molecular crystal geometries from MP2-level fragment quantum mechanical/molecular mechanical calculations." Kaushik Nanda and Gregory Beran. J. Chem. Phys. 137, 174106 (2012). "Crystal polymorphism in oxalyl dihydrazide: Is empirical DFT-D accurate enough?" Shuhao Wen and Gregory Beran. J. Chem. Theory Comput. 8, 2698-2705 (2012). Editorial: "Fragment and localized orbital methods in electronic structure theory." Gregory Beran and So Hirata. Phys. Chem. Chem. Phys. 14, 7559-7561 (2012). Editorial for a special themed issue focusing on the fragment methods and local correlation guest-edited by Beran and Hirata. "Accidental degeneracy in crystalline aspirin: New insights from high-level ab initio calculations." Shuhao Wen and Gregory Beran. Cryst. Growth. Des. 12, 2169-2172 (2012). "Practical quantum mechanics-based fragment methods for predicting molecular crystal properties." Shuhao Wen, Kaushik Nanda, Yuanhang Huang, and Gregory Beran. Phys. Chem. Chem. Phys. 14, 7578-7590 (2012). "Structures and energetics of electrosprayed uracil_n Ca^2+ clusters (n=14-4) in the gas phase." Elizabeth Gillis, Maria Demireva, Kaushik Nanda, Gregory Beran, Evan Williams, and Travis Fridgen. Phys. Chem. Chem. Phys. 14, 3304-3315 (2012). "Accurate molecular crystal lattice energies from a fragment QM/MM approach with on-the-fly ab initio force-field parameterization." Shuhao Wen and Gregory Beran. J. Chem. Theory Comput. 7, 3733-3742 (2011). "Vibrations of a chelated proton in a protonated tertiary diamine". Gregory Beran, Eric Chronister, Luke Daemen, Aaron Moehlig, Leonard Mueller, Jos Oomens, Andrew Rice, David Santiago-Dieppa, Fook Tham, Kelly Theel, Sepideh Yaghmaei, and Thomas Morton. Phys. Chem. Chem. Phys. 13, 20380-20392 (2011). "Conductance switching in diarylethenes bridging carbon nanotubes." Khalid Ashraf, Nicholas Bruque, Jeremy Tan, Gregory Beran, and Roger Lake J. Chem. Phys. 134, 024524 (2011).