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Gregory J. Beran, Ph.D. - Publications

Affiliations: 
2005 University of California, Berkeley, Berkeley, CA, United States 
Area:
Theoretical Chemistry
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45 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2016 Hartman JD, Day GM, Beran GJ. Enhanced NMR Discrimination of Pharmaceutically Relevant Molecular Crystal Forms through Fragment-Based Ab Initio Chemical Shift Predictions. Crystal Growth & Design. 16: 6479-6493. PMID 27829821 DOI: 10.1021/acs.cgd.6b01157  0.304
2016 Beran GJ, Hartman JD, Heit YN. Predicting Molecular Crystal Properties from First Principles: Finite-Temperature Thermochemistry to NMR Crystallography. Accounts of Chemical Research. PMID 27754668 DOI: 10.1021/acs.accounts.6b00404  0.357
2016 Heit YN, Beran GJ. 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. PMID 27484373 DOI: 10.1107/S2052520616005382  0.592
2016 Hartman JD, Kudla RA, Day GM, Mueller LJ, Beran GJ. Benchmark fragment-based (1)H, (13)C, (15)N and (17)O chemical shift predictions in molecular crystals. Physical Chemistry Chemical Physics : Pccp. PMID 27431490 DOI: 10.1039/C6Cp01831A  0.576
2016 Beran GJ. Modeling Polymorphic Molecular Crystals with Electronic Structure Theory. Chemical Reviews. PMID 27008426 DOI: 10.1021/acs.chemrev.5b00648  0.569
2015 Beran GJ. Compressive Sensing in Quantum Chemistry: A Little Computation Goes a Long Way. Acs Central Science. 1: 14-5. PMID 27162940 DOI: 10.1021/acscentsci.5b00062  0.525
2015 Řezáč J, Huang Y, Hobza P, Beran GJ. 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. PMID 26575743 DOI: 10.1021/Acs.Jctc.5B00281  0.607
2015 Hartman JD, Monaco S, Schatschneider B, Beran GJ. 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. PMID 26374002 DOI: 10.1063/1.4922649  0.604
2015 Huang Y, Beran GJ. Reliable prediction of three-body intermolecular interactions using dispersion-corrected second-order Møller-Plesset perturbation theory. The Journal of Chemical Physics. 143: 044113. PMID 26233113 DOI: 10.1063/1.4927304  0.595
2015 Hartman JD, Neubauer TJ, Caulkins BG, Mueller LJ, Beran GJ. Converging nuclear magnetic shielding calculations with respect to basis and system size in protein systems. Journal of Biomolecular Nmr. PMID 25993979 DOI: 10.1007/S10858-015-9947-2  0.61
2015 Beran GJ. A new era for ab initio molecular crystal lattice energy prediction. Angewandte Chemie (International Ed. in English). 54: 396-8. PMID 25363808 DOI: 10.1002/anie.201409823  0.604
2014 Hartman JD, Beran GJ. Fragment-Based Electronic Structure Approach for Computing Nuclear Magnetic Resonance Chemical Shifts in Molecular Crystals. Journal of Chemical Theory and Computation. 10: 4862-72. PMID 26584373 DOI: 10.1021/ct500749h  0.615
2014 Huang Y, Goldey M, Head-Gordon M, Beran GJ. Achieving High-Accuracy Intermolecular Interactions by Combining Coulomb-Attenuated Second-Order Møller-Plesset Perturbation Theory with Coupled Kohn-Sham Dispersion. Journal of Chemical Theory and Computation. 10: 2054-63. PMID 26580532 DOI: 10.1021/Ct5002329  0.78
2014 Dreuw A, Beran GJ, Neugebauer J. Calculation of complex bio- and organic systems: from ground-state reactivity and spectroscopy to excited-state dynamics. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 15: 3139-40. PMID 25302818 DOI: 10.1002/Cphc.201402644  0.621
2014 Heit Y, Beran GJ. Exploiting space-group symmetry in fragment-based molecular crystal calculations. Journal of Computational Chemistry. 35: 2205-14. PMID 25270380 DOI: 10.1002/jcc.23737  0.59
2014 Bao D, Upadhyayula S, Larsen JM, Xia B, Georgieva B, Nuñez V, Espinoza EM, Hartman JD, Wurch M, Chang A, Lin CK, Larkin J, Vasquez K, Beran GJ, Vullev VI. Dipole-mediated rectification of intramolecular photoinduced charge separation and charge recombination. Journal of the American Chemical Society. 136: 12966-73. PMID 25162490 DOI: 10.1021/Ja505618N  0.526
2014 Beran GJ, Wen S, Nanda K, Huang Y, Heit Y. Accurate and robust molecular crystal modeling using fragment-based electronic structure methods. Topics in Current Chemistry. 345: 59-93. PMID 24292635 DOI: 10.1007/128_2013_502  0.596
2013 Theel KL, Wen S, Beran GJ. Communication: Constructing an implicit quantum mechanical/molecular mechanics solvent model by coarse-graining explicit solvent. The Journal of Chemical Physics. 139: 081103. PMID 24006967 DOI: 10.1063/1.4819774  0.538
2013 Huang Y, Shao Y, Beran GJ. Accelerating MP2C dispersion corrections for dimers and molecular crystals. The Journal of Chemical Physics. 138: 224112. PMID 23781788 DOI: 10.1063/1.4809981  0.661
2013 Liu J, Wen S, Hou Y, Zuo F, Beran GJ, Feng P. Boron carbides as efficient, metal-free, visible-light-responsive photocatalysts. Angewandte Chemie (International Ed. in English). 52: 3241-5. PMID 23355478 DOI: 10.1002/Anie.201209363  0.488
2012 Wen S, Beran GJ. Crystal Polymorphism in Oxalyl Dihydrazide: Is Empirical DFT-D Accurate Enough? Journal of Chemical Theory and Computation. 8: 2698-705. PMID 26592115 DOI: 10.1021/ct300484h  0.625
2012 Nanda KD, Beran GJ. Prediction of organic molecular crystal geometries from MP2-level fragment quantum mechanical/molecular mechanical calculations. The Journal of Chemical Physics. 137: 174106. PMID 23145716 DOI: 10.1063/1.4764063  0.598
2012 Beran GJ, Hirata S. Fragment and localized orbital methods in electronic structure theory. Physical Chemistry Chemical Physics : Pccp. 14: 7559-61. PMID 22569407 DOI: 10.1039/C2Cp90072F  0.68
2012 Wen S, Nanda K, Huang Y, Beran GJ. Practical quantum mechanics-based fragment methods for predicting molecular crystal properties. Physical Chemistry Chemical Physics : Pccp. 14: 7578-90. PMID 22322906 DOI: 10.1039/C2Cp23949C  0.587
2012 Gillis EA, Demireva M, Nanda K, Beran G, Williams ER, Fridgen TD. Structures and energetics of electrosprayed uracil(n)Ca2+ clusters (n = 14-4) in the gas phase. Physical Chemistry Chemical Physics : Pccp. 14: 3304-15. PMID 22139344 DOI: 10.1039/C1Cp22984B  0.608
2011 Wen S, Beran GJ. Accurate Molecular Crystal Lattice Energies from a Fragment QM/MM Approach with On-the-Fly Ab Initio Force Field Parametrization. Journal of Chemical Theory and Computation. 7: 3733-42. PMID 26598268 DOI: 10.1021/ct200541h  0.612
2011 Beran GJ, Chronister EL, Daemen LL, Moehlig AR, Mueller LJ, Oomens J, Rice A, Santiago-Dieppa DR, Tham FS, Theel K, Yaghmaei S, Morton TH. Vibrations of a chelated proton in a protonated tertiary diamine. Physical Chemistry Chemical Physics : Pccp. 13: 20380-92. PMID 21993532 DOI: 10.1039/C1Cp22065A  0.52
2011 Ashraf MK, Bruque NA, Tan JL, Beran GJ, Lake RK. Conductance switching in diarylethenes bridging carbon nanotubes. The Journal of Chemical Physics. 134: 024524. PMID 21241137 DOI: 10.1063/1.3528118  0.55
2010 Sebetci A, Beran GJ. Spatially Homogeneous QM/MM for Systems of Interacting Molecules with on-the-Fly ab Initio Force-Field Parametrization. Journal of Chemical Theory and Computation. 6: 155-67. PMID 26614328 DOI: 10.1021/ct900545v  0.58
2010 Bao D, Ramu S, Contreras A, Upadhyayula S, Vasquez JM, Beran G, Vullev VI. Electrochemical reduction of quinones: interfacing experiment and theory for defining effective radii of redox moieties. The Journal of Physical Chemistry. B. 114: 14467-79. PMID 20527948 DOI: 10.1021/Jp101730E  0.599
2010 Beran G, Luo Y. What can vanadium chemistry teach us about Fischer-Tropsch synthesis? Acs National Meeting Book of Abstracts.  0.461
2009 Hickinson DM, Marshall GB, Beran GJ, Varella-Garcia M, Mills EA, South MC, Cassidy AM, Acheson KL, McWalter G, McCormack RM, Bunn PA, French T, Graham A, Holloway BR, Hirsch FR, et al. Identification of biomarkers in human head and neck tumor cell lines that predict for in vitro sensitivity to gefitinib. Clinical and Translational Science. 2: 183-92. PMID 20443891 DOI: 10.1111/j.1752-8062.2009.00099.x  0.469
2009 Rajabi K, Theel K, Gillis EA, Beran G, Fridgen TD. The structure of the protonated adenine dimer by infrared multiple photon dissociation spectroscopy and electronic structure calculations. The Journal of Physical Chemistry. A. 113: 8099-107. PMID 19548662 DOI: 10.1021/Jp9033062  0.596
2009 Beran GJ. Approximating quantum many-body intermolecular interactions in molecular clusters using classical polarizable force fields. The Journal of Chemical Physics. 130: 164115. PMID 19405569 DOI: 10.1063/1.3121323  0.576
2008 Lawler KV, Beran GJ, Head-Gordon M. Symmetry breaking in benzene and larger aromatic molecules within generalized valence bond coupled cluster methods. The Journal of Chemical Physics. 128: 024107. PMID 18205443 DOI: 10.1063/1.2817600  0.757
2007 West RH, Beran GJ, Green WH, Kraft M. First-principles thermochemistry for the production of TiO2 from TiCl4. The Journal of Physical Chemistry. A. 111: 3560-5. PMID 17441693 DOI: 10.1021/Jp0661950  0.537
2006 Sodt A, Beran GJ, Jung Y, Austin B, Head-Gordon M. A Fast Implementation of Perfect Pairing and Imperfect Pairing Using the Resolution of the Identity Approximation. Journal of Chemical Theory and Computation. 2: 300-5. PMID 26626518 DOI: 10.1021/Ct050239B  0.711
2006 Shao Y, Molnar LF, Jung Y, Kussmann J, Ochsenfeld C, Brown ST, Gilbert AT, Slipchenko LV, Levchenko SV, O'Neill DP, DiStasio RA, Lochan RC, Wang T, Beran GJ, Besley NA, et al. Advances in methods and algorithms in a modern quantum chemistry program package. Physical Chemistry Chemical Physics : Pccp. 8: 3172-91. PMID 16902710 DOI: 10.1039/B517914A  0.572
2006 Beran GJ, Head-Gordon M. On the nature of unrestricted orbitals in variational active space wave functions. The Journal of Physical Chemistry. A. 110: 9915-20. PMID 16898694 DOI: 10.1021/Jp061814Q  0.645
2006 Beran GJ, Head-Gordon M, Gwaltney SR. Second-order correction to perfect pairing: an inexpensive electronic structure method for the treatment of strong electron-electron correlations. The Journal of Chemical Physics. 124: 114107. PMID 16555874 DOI: 10.1063/1.2176603  0.776
2006 Beran GJ, Green WH. Automated reaction mechanism construction and the atmospheric oxidation of volatile organic compounds Acs National Meeting Book of Abstracts. 231.  0.465
2005 Lee TJ, Mejia CN, Beran GJ, Head-Gordon M. Search for stratospheric bromine reservoir species: theoretical study of the photostability of mono-, tri-, and pentacoordinated bromine compounds. The Journal of Physical Chemistry. A. 109: 8133-9. PMID 16834199 DOI: 10.1021/Jp050997Y  0.635
2005 Graham DC, Beran GJ, Head-Gordon M, Christian G, Stranger R, Yates BF. Nitrogen activation via three-coordinate molybdenum complexes: comparison of density functional theory performance with wave function based methods. The Journal of Physical Chemistry. A. 109: 6762-72. PMID 16834030 DOI: 10.1021/jp044217h  0.652
2005 Beran GJ, Austin B, Sodt A, Head-Gordon M. Unrestricted perfect pairing: the simplest wave-function-based model chemistry beyond mean field. The Journal of Physical Chemistry. A. 109: 9183-92. PMID 16332028 DOI: 10.1021/Jp053780C  0.771
2004 Beran GJ, Head-Gordon M. Extracting dominant pair correlations from many-body wave functions. The Journal of Chemical Physics. 121: 78-88. PMID 15260524 DOI: 10.1063/1.1756860  0.667
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