Greg Beran, Ph.D. - Publications

Chemistry University of California, Riverside, Riverside, CA, United States 
Quantum Chemistry

57 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 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  1
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  1
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  1
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  1
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  1
2015 Larsen JM, Espinoza EM, Hartman JD, Lin CK, Wurch M, Maheshwari P, Kaushal RK, Marsella MJ, Beran GJO, Vullev VI. Building blocks for bioinspired electrets: Molecular-level approach to materials for energy and electronics Pure and Applied Chemistry. 87: 779-792. DOI: 10.1515/pac-2015-0109  1
2015 Shao Y, Gan Z, Epifanovsky E, Gilbert ATB, Wormit M, Kussmann J, Lange AW, Behn A, Deng J, Feng X, Ghosh D, Goldey M, Horn PR, Jacobson LD, Kaliman I, ... ... Beran GJO, et al. Advances in molecular quantum chemistry contained in the Q-Chem 4 program package Molecular Physics. 113: 184-215. DOI: 10.1080/00268976.2014.952696  1
2015 Heit YN, Nanda KD, Beran GJO. Predicting finite-temperature properties of crystalline carbon dioxide from first principles with quantitative accuracy Chemical Science. 7: 246-255. DOI: 10.1039/c5sc03014e  1
2015 Holloway LR, Young MC, Beran GJO, Hooley RJ. High fidelity sorting of remarkably similar components via metal-mediated assembly Chemical Science. 6: 4801-4806. DOI: 10.1039/c5sc01689d  1
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  1
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  1
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  1
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  1
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  1
2014 Hartman JD, Beran GJO. Fragment-based electronic structure approach for computing nuclear magnetic resonance chemical shifts in molecular crystals Journal of Chemical Theory and Computation. 10: 4862-4872. DOI: 10.1021/ct500749h  1
2014 Huang Y, Goldey M, Head-Gordon M, Beran GJO. 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: 2054-2063. DOI: 10.1021/ct5002329  1
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  1
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  1
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  1
2013 Liu J, Wen S, Zou X, Zuo F, Beran GJO, Feng P. Visible-light-responsive copper(II) borate photocatalysts with intrinsic midgap states for water splitting Journal of Materials Chemistry A. 1: 1553-1556. DOI: 10.1039/c2ta00522k  1
2013 Nanda KD, Beran GJO. What governs the proton ordering in ice XV? Journal of Physical Chemistry Letters. 4: 3165-3169. DOI: 10.1021/jz401625w  1
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  1
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  1
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  1
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  1
2012 Wen S, Beran GJO. Crystal polymorphism in oxalyl dihydrazide: Is empirical DFT-D accurate enough? Journal of Chemical Theory and Computation. 8: 2698-2705. DOI: 10.1021/ct300484h  1
2012 Wen S, Beran GJO. Accidental degeneracy in crystalline aspirin: New insights from high-level ab initio calculations Crystal Growth and Design. 12: 2169-2172. DOI: 10.1021/cg300358n  1
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  1
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  1
2011 Wen S, Beran GJO. 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: 3733-3742. DOI: 10.1021/ct200541h  1
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  1
2010 Beran GJO, Nanda K. Predicting organic crystal lattice energies with chemical accuracy Journal of Physical Chemistry Letters. 1: 3480-3487. DOI: 10.1021/jz101383z  1
2010 Sebetci A, Beran GJO. 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: 155-167. DOI: 10.1021/ct900545v  1
2010 Beran G, Luo Y. What can vanadium chemistry teach us about Fischer-Tropsch synthesis? Acs National Meeting Book of Abstracts 1
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  1
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  1
2009 Bruque NA, Ashraf MK, Beran GJO, Helander TR, Lake RK. Conductance of a conjugated molecule with carbon nanotube contacts Physical Review B - Condensed Matter and Materials Physics. 80. DOI: 10.1103/PhysRevB.80.155455  1
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  1
2008 Ogura T, Blaylock DW, Beran GJO, Green WH. Thermochemistry and kinetics of steam methane reforming on Ni(111) under realistic conditions Acs National Meeting Book of Abstracts 1
2008 Blaylock DW, Beran GJO, Green WH. Computational investigation of steam methane reforming thermochemistry and microkinetics over Ni(111) catalyst Acs National Meeting Book of Abstracts 1
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  1
2007 West RH, Celnik MS, Inderwildi OR, Kraft M, Beran GJO, Green WH. Toward a comprehensive model of the synthesis of TiO2 particles from TiCl4 Industrial and Engineering Chemistry Research. 46: 6147-6156. DOI: 10.1021/ie0706414  1
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  1
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  1
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  1
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  1
2006 Beran GJO, Head-Gordon M. The localizability of valence space electron-electron correlations in pair-based coupled cluster models Molecular Physics. 104: 1191-1206. DOI: 10.1080/00268970600571377  1
2006 Sodt A, Beran GJO, 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: 300-305. DOI: 10.1021/ct050239b  1
2006 Beran GJ, Green WH. Automated reaction mechanism construction and the atmospheric oxidation of volatile organic compounds Acs National Meeting Book of Abstracts. 231.  1
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  1
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  1
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  1
2005 Head-Gordon M, Beran GJO, Sodt A, Jung Y. Fast electronic structure methods for strongly correlated molecular systems Journal of Physics: Conference Series. 16: 233-242. DOI: 10.1088/1742-6596/16/1/031  1
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  1
2003 Beran GJO, Gwaltney SR, Head-Gordon M. Approaching closed-shell accuracy for radicals using coupled cluster theory with perturbative triple substitutions Physical Chemistry Chemical Physics. 5: 2488-2493. DOI: 10.1039/b304542k  1
2003 Head-Gordon M, Van Voorhis T, Beran GJO, Dunietz B. Local correlation models Lecture Notes in Computer Science (Including Subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics). 2660: 96-102.  1
2002 Beran GJO, Gwaltney SR, Head-Gordon M. Can coupled cluster singles and doubles be approximated by a valence active space model? Journal of Chemical Physics. 117: 3040-3048. DOI: 10.1063/1.1493181  1
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