G. Beran

发表

Advances in methods and algorithms in a modern quantum chemistry program package.

Shawn T. Brown, Andrew C. Simmonett, R. D. Adamson, 2006, Physical chemistry chemical physics : PCCP.

Fragment and localized orbital methods in electronic structure theory.

S. Hirata, G. Beran, 2012, Physical chemistry chemical physics : PCCP.

Computational Investigation of Thermochemistry and Kinetics of Steam Methane Reforming on Ni(111) under Realistic Conditions

W. Green, G. Beran, Teppei Ogura, 2009 .

Practical quantum mechanics-based fragment methods for predicting molecular crystal properties.

Gregory J O Beran, Shuhao Wen, G. Beran, 2012, Physical chemistry chemical physics : PCCP.

Modeling Polymorphic Molecular Crystals with Electronic Structure Theory.

G. Beran, 2016, Chemical reviews.

Fragment-based (13)C nuclear magnetic resonance chemical shift predictions in molecular crystals: An alternative to planewave methods.

G. Beran, Joshua D. Hartman, Stephen Monaco, 2015, The Journal of chemical physics.

Achieving High-Accuracy Intermolecular Interactions by Combining Coulomb-Attenuated Second-Order Møller-Plesset Perturbation Theory with Coupled Kohn-Sham Dispersion.

M. Head‐Gordon, G. Beran, Matthew B Goldey, 2014, Journal of chemical theory and computation.

Benchmark Calculations of Three-Body Intermolecular Interactions and the Performance of Low-Cost Electronic Structure Methods.

G. Beran, P. Hobza, J. Řezáč, 2015, Journal of chemical theory and computation.

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

Alán Aspuru-Guzik, Michael W. Schmidt, Yan Zhao, 2014, Molecular Physics.

Noncovalent Interactions in Molecular Crystals

G. Beran, Yonaton N Heit, Joshua D. Hartman, 2017 .

Predicting Organic Crystal Lattice Energies with Chemical Accuracy

G. Beran, K. Nanda, 2010 .

Crystal structure of the meta-stable intermediate in the photomechanical, crystal-to-crystal reaction of 9-tert-butyl anthracene ester

G. Beran, L. J. Mueller, R. Al‐Kaysi, 2016 .

Averaged Condensed Phase Model for Simulating Molecules in Complex Environments.

G. Beran, Dominique Nocito, 2017, Journal of chemical theory and computation.

Leveraging Electron Transfer Dissociation for Site Selective Radical Generation: Applications for Peptide Epimer Analysis

G. Beran, R. Julian, Yana A. Lyon, 2017, Journal of The American Society for Mass Spectrometry.

Small Structural Variations Have Large Effects on the Assembly Properties and Spin State of Room Temperature High Spin Fe(II) Iminopyridine Cages.

W. Harman, G. Beran, R. Hooley, 2018, Inorganic chemistry.

Inaccurate Conformational Energies Still Hinder Crystal Structure Prediction in Flexible Organic Molecules

G. Beran, Chandler Greenwell, 2020, Crystal Growth & Design.

Predicting Molecular Crystal Properties from First Principles: Finite-Temperature Thermochemistry to NMR Crystallography.

G. Beran, Yonaton N Heit, Joshua D. Hartman, 2016, Accounts of chemical research.

Accurate Molecular Crystal Lattice Energies from a Fragment QM/MM Approach with On-the-Fly Ab Initio Force Field Parametrization.

G. Beran, Shuhao Wen, 2011, Journal of chemical theory and computation.

Bridging photochemistry and photomechanics with NMR crystallography: the molecular basis for the macroscopic expansion of an anthracene ester nanorod

R. Hayward, G. Beran, L. J. Mueller, 2020, Chemical science.

A Springloaded Metal-Ligand Mesocate Allows Access to Trapped Intermediates of Self-Assembly.

G. Beran, R. Hooley, R. Julian, 2018, Inorganic chemistry.

Correcting π-delocalisation errors in conformational energies using density-corrected DFT, with application to crystal polymorphs

J. Herbert, G. Beran, Bhaskar Rana, 2022, Molecular Physics.

Structure searching methods: general discussion.

Volker L. Deringer, J. C. Schön, Peter R. Spackman, 2018, Faraday discussions.

Effect of Fluorination on the Polymorphism and Photomechanical Properties of Cinnamalmalononitrile Crystals

Zachary S. Gardner, G. Beran, R. Al‐Kaysi, 2022, Crystal Growth & Design.

The structure of the protonated adenine dimer by infrared multiple photon dissociation spectroscopy and electronic structure calculations.

G. Beran, T. D. Fridgen, E. Gillis, 2009, The journal of physical chemistry. A.

Fragment-Based Electronic Structure Approach for Computing Nuclear Magnetic Resonance Chemical Shifts in Molecular Crystals.

G. Beran, Joshua D. Hartman, 2014, Journal of chemical theory and computation.

Modeling Small Structural and Environmental Differences in Solids with 15N NMR Chemical Shift Tensors.

G. Beran, J. Harper, Joshua D. Hartman, 2021, Chemphyschem : a European journal of chemical physics and physical chemistry.

Spatially Homogeneous QM/MM for Systems of Interacting Molecules with on-the-Fly ab Initio Force-Field Parametrization.

G. Beran, A. Sebetci, 2010, Journal of chemical theory and computation.

Steric vs. electronic effects in palladium-thiocyanate complexes. Crystal structures of dithiocyanato[bis(diphenylphosphino)methane](II), isothiocyanatothiocyanato[1,2-bis(diphenylphosphino)ethane]palladium(II), and diisothiocyanato[1,3-bis(diphenylphosphino)propane]palladium(II)

G. Beran, M. Mathew, G. J. Palenik, 1975 .

Synthesis, crystal structure, and infrared spectra of trans-dithiocyanato-bis-[(3,3-dimethylbutynyl)diphenylphosphine]palladium(II)

G. Beran, A. Carty, P. C. Chieh, 1973 .

Thiocyanate linkage isomers in palladium complexes. The crystal structure of isothiocyanatothiocyanato-[1,2-bis(diphenylphosphino)ethane]palladium(II)

G. Beran, G. J. Palenik, 1970 .

Ab initio prediction of the polymorph phase diagram for crystalline methanol† †Electronic Supplementary Information (ESI) available: Discussion of the experimental uncertainties, additional modeling details, structure overlays, sensitivity analysis, and investigation of the δ phase structure. See DO

G. Beran, Ctirad Červinka, 2018, Chemical science.

Structural switching in self-assembled metal–ligand helicate complexes via ligand-centered reactions† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c6sc01038e

G. Beran, M. Young, Hannah H. McGarraugh, 2016, Chemical science.

High fidelity sorting of remarkably similar components via metal-mediated assembly† †Electronic supplementary information (ESI) available: See DOI: 10.1039/c5sc01689d Click here for additional data file.

G. Beran, M. Young, R. Hooley, 2015, Chemical science.

Effect of halogen substitution on energies and dynamics of reversible photomechanical crystals based on 9-anthracenecarboxylic acid

G. Beran, R. Al‐Kaysi, C. Bardeen, 2021, CrystEngComm.

Structures and energetics of electrosprayed uracil(n)Ca2+ clusters (n = 14-4) in the gas phase.

G. Beran, T. D. Fridgen, E. Williams, 2012, Physical chemistry chemical physics : PCCP.

Vibrations of a chelated proton in a protonated tertiary diamine.

L. Daemen, G. Beran, L. J. Mueller, 2011, Physical chemistry chemical physics : PCCP.

Accurate 13-C and 15-N molecular crystal chemical shielding tensors from fragment-based electronic structure theory.

G. Beran, Joshua D. Hartman, 2018, Solid state nuclear magnetic resonance.

Towards reliable ab initio sublimation pressures for organic molecular crystals - are we there yet?

G. Beran, Ctirad Červinka, 2019, Physical chemistry chemical physics : PCCP.

Reduced-cost supercell approach for computing accurate phonon density of states in organic crystals.

G. Beran, C. Cook, 2020, The Journal of chemical physics.

Identifying pragmatic quasi-harmonic electronic structure approaches for modeling molecular crystal thermal expansion.

G. Beran, Jessica L McKinley, 2018, Faraday discussions.

How important is thermal expansion for predicting molecular crystal structures and thermochemistry at finite temperatures?

G. Beran, Yonaton N Heit, Y. Heit, 2016, Acta crystallographica Section B, Structural science, crystal engineering and materials.

Exploiting space‐group symmetry in fragment‐based molecular crystal calculations

Yonaton Heit, Gregory J. O. Beran, G. Beran, 2014, J. Comput. Chem..

Prediction of organic molecular crystal geometries from MP2-level fragment quantum mechanical/molecular mechanical calculations.

Gregory J O Beran, G. Beran, Kaushik D Nanda, 2012, The Journal of chemical physics.

Solid-state structures of group IIIb metal chloride adducts with 2,2',2''-terpyridyl

G. Beran, K. Dymock, A. Carty, 1972 .

Measuring and Modeling Highly Accurate 15 N Chemical Shift Tensors in a Peptide.

G. Beran, L. J. Mueller, J. Harper, 2017, Chemphyschem : a European journal of chemical physics and physical chemistry.

Improving Predicted Nuclear Magnetic Resonance Chemical Shifts Using the Quasi-Harmonic Approximation.

G. Beran, Jessica L McKinley, J. McKinley, 2019, Journal of chemical theory and computation.

Overcoming the difficulties of predicting conformational polymorph energetics in molecular crystals via correlated wavefunction methods† †Electronic supplementary information (ESI) available: Additional computational details, tables of energies, analysis of model convergence, & optimized crystal str

G. Beran, Peiyu Zhang, Guangxu Sun, 2020, Chemical science.

Accurate and robust molecular crystal modeling using fragment-based electronic structure methods.

G. Beran, Yonaton N Heit, Yuanhang Huang, 2014, Topics in current chemistry.

Boron carbides as efficient, metal-free, visible-light-responsive photocatalysts.

Fan Zuo, G. Beran, Yang Hou, 2013, Angewandte Chemie.

Rubrene untwisted: common density functional theory calculations overestimate its deviant tendencies

G. Beran, Chandler Greenwell, 2021 .

Theoretical assessment of the structure and stability of the λ phase of nitrogen

G. Beran, Watit Sontising, W. Sontising, 2019, Physical Review Materials.

Ab initio thermodynamic properties and their uncertainties for crystalline α-methanol.

G. Beran, Ctirad Červinka, 2017, Physical chemistry chemical physics : PCCP.

Dipole-mediated rectification of intramolecular photoinduced charge separation and charge recombination.

Jillian M. Larsen, G. Beran, Vicente Nuñez, 2014, Journal of the American Chemical Society.

Reliable prediction of three-body intermolecular interactions using dispersion-corrected second-order Møller-Plesset perturbation theory.

G. Beran, Yuanhang Huang, 2015, The Journal of chemical physics.

Modeling the α- and β-resorcinol phase boundary via combination of density functional theory and density functional tight-binding.

G. Beran, C. Cook, Jessica L McKinley, 2021, The Journal of chemical physics.

What Governs the Proton Ordering in Ice XV

G. Beran, K. Nanda, 2013 .

Crystal Polymorphism in Oxalyl Dihydrazide: Is Empirical DFT-D Accurate Enough?

G. Beran, Shuhao Wen, 2012, Journal of chemical theory and computation.

Accidental Degeneracy in Crystalline Aspirin: New Insights from High-Level ab Initio Calculations

G. Beran, Shu-Hao Wen, 2012 .

Dipole Effects on Electron Transfer are Enormous

G. Beran, J. Derr, J. Clark, 2018, Angewandte Chemie.

Dipole Effects on Electron Transfer are Enormous.

G. Beran, J. Derr, J. Clark, 2018, Angewandte Chemie.

Visible-light-responsive copper(II) borate photocatalysts with intrinsic midgap states for water splitting

Fan Zuo, G. Beran, P. Feng, 2013 .

Fast electronic structure methods for studying highly-correlated molecular systems.

G. Beran, 2005 .

Extracting dominant pair correlations from many-body wave functions.

M. Head‐Gordon, G. Beran, 2004, The Journal of chemical physics.

Symmetry breaking in benzene and larger aromatic molecules within generalized valence bond coupled cluster methods.

M. Head‐Gordon, G. Beran, K. Lawler, 2008, The Journal of chemical physics.

Fast electronic structure methods for strongly correlated molecular systems

M. Head‐Gordon, Yousung Jung, G. Beran, 2005 .

The localizability of valence space electron–electron correlations in pair-based coupled cluster models

M. Head‐Gordon, G. Beran, 2006 .

Second-order correction to perfect pairing: an inexpensive electronic structure method for the treatment of strong electron-electron correlations.

Gregory J O Beran, Martin Head-Gordon, M. Head‐Gordon, 2006, The Journal of chemical physics.

Can coupled cluster singles and doubles be approximated by a valence active space model

M. Head‐Gordon, G. Beran, S. Gwaltney, 2002 .

Approximating quantum many-body intermolecular interactions in molecular clusters using classical polarizable force fields.

Gregory J O Beran, G. Beran, 2009, The Journal of chemical physics.

Do Models beyond Hybrid Density Functionals Increase the Agreement with Experiment for Predicted NMR Chemical Shifts or Electric Field Gradient Tensors in Organic Solids?

G. Beran, R. Iuliucci, Joshua D. Hartman, 2023, The journal of physical chemistry. A.

Theoretical predictions suggest carbon dioxide phases III and VII are identical

G. Beran, Yonaton N Heit, Watit Sontising, 2017, Chemical science.

Predicting finite-temperature properties of crystalline carbon dioxide from first principles with quantitative accuracy

G. Beran, Yonaton N Heit, K. Nanda, 2015, Chemical science.

Local Correlation Models

Gregory J. O. Beran, Troy A. Van Voorhis, Martin Head-Gordon, 2003, International Conference on Computational Science.

First-principles thermochemistry for the production of TiO2 from TiCl4.

Markus Kraft, Gregory J O Beran, William H Green, 2007, The journal of physical chemistry. A.

Approaching closed-shell accuracy for radicals using coupled cluster theory with perturbative triple substitutions

M. Head‐Gordon, G. Beran, S. Gwaltney, 2003 .

Benchmark fragment-based (1)H, (13)C, (15)N and (17)O chemical shift predictions in molecular crystals.

G. Day, G. Beran, L. J. Mueller, 2016, Physical chemistry chemical physics : PCCP.

Enhanced NMR Discrimination of Pharmaceutically Relevant Molecular Crystal Forms through Fragment-Based Ab Initio Chemical Shift Predictions

G. Day, G. Beran, Joshua D. Hartman, 2016, Crystal growth & design.

Converging nuclear magnetic shielding calculations with respect to basis and system size in protein systems

G. Beran, L. J. Mueller, T. Neubauer, 2015, Journal of Biomolecular NMR.

Converging nuclear magnetic shielding calculations with respect to basis and system size in protein systems

G. Beran, L. J. Mueller, T. Neubauer, 2015, Journal of biomolecular NMR.

Partitioning Techniques in Coupled-Cluster Theory

M. Head‐Gordon, G. Beran, S. Gwaltney, 2003 .

Polarizable continuum models provide an effective electrostatic embedding model for fragment-based chemical shift prediction in challenging systems

Gregory J O Beran, Pablo A Unzueta, G. Beran, 2020, J. Comput. Chem..

Accurate Noncovalent Interactions via Dispersion-Corrected Second-Order Møller-Plesset Perturbation Theory.

Gregory J O Beran, Jan Řezáč, Chandler Greenwell, 2018, Journal of chemical theory and computation.

Solid state photodimerization of 9-tert-butyl anthracene ester produces an exceptionally metastable polymorph according to first-principles calculations

G. Beran, 2019, CrystEngComm.

Electronic Supplementary Information for “Broadening the energetic stability window of organic crystal polymorphs via solid-state synthetic memory”

G. Beran, 2018 .

Unrestricted perfect pairing: the simplest wave-function-based model chemistry beyond mean field.

M. Head‐Gordon, Brian Austin, G. Beran, 2005, The journal of physical chemistry. A.

Predicting Density Functional Theory-Quality Nuclear Magnetic Resonance Chemical Shifts via Δ-Machine Learning.

Pablo A Unzueta, G. Beran, Chandler Greenwell, 2021, Journal of chemical theory and computation.

Massively Parallel Implementation of Divide-and-Conquer Jacobi Iterations Using Particle-Mesh Ewald for Force Field Polarization.

Dominique Nocito, Gregory J O Beran, G. Beran, 2018, Journal of chemical theory and computation.

Fast divide-and-conquer algorithm for evaluating polarization in classical force fields.

Dominique Nocito, Gregory J O Beran, G. Beran, 2017, The Journal of chemical physics.

Toward a comprehensive model of the synthesis of TiO2 particles from TiCl4

William H. Green, Markus Kraft, Oliver R. Inderwildi, 2007 .

Combining crystal structure prediction and simulated spectroscopy in pursuit of the unknown nitrogen phase ζ crystal structure

G. Beran, Watit Sontising, W. Sontising, 2020, Physical Review Materials.

Conductance switching in diarylethenes bridging carbon nanotubes.

R. Lake, N. Bruque, G. Beran, 2011, The Journal of chemical physics.

Accelerating MP2C dispersion corrections for dimers and molecular crystals.

Y. Shao, G. Beran, Yuanhang Huang, 2013, The Journal of chemical physics.

Nitrogen activation via three-coordinate molybdenum complexes: comparison of density functional theory performance with wave function based methods.

Gregory J O Beran, Martin Head-Gordon, Gemma Christian, 2005, The journal of physical chemistry. A.

A new era for ab initio molecular crystal lattice energy prediction.

G. Beran, Gregory J. O. Beran, 2014, Angewandte Chemie.

Electrochemical reduction of quinones: interfacing experiment and theory for defining effective radii of redox moieties.

Jacob M. Vasquez, G. Beran, V. Vullev, 2010, The journal of physical chemistry. B.

Building blocks for bioinspired electrets: molecular-level approach to materials for energy and electronics

Jillian M. Larsen, G. Beran, E. M. Espinoza, 2015 .

Ab initio prediction of the polymorph phase diagram for crystalline methanol

G. Beran, Ctirad Červinka, 2018 .

Polymorphs, Solvatomorphs, Hydrate, and Perhydrate of Dabrafenib

G. Beran, J. Kaduk, A. Nangia, 2023, Crystal Growth & Design.

Improved Electrostatic Embedding for Fragment-Based Chemical Shift Calculations in Molecular Crystals.

G. Beran, Joshua D. Hartman, Ashwin Balaji, 2017, Journal of chemical theory and computation.

How many more polymorphs of ROY remain undiscovered

C. Adjiman, C. Pantelides, G. Beran, 2021, Chemical science.

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

Michael W. Schmidt, Shawn T. Brown, Igor Ying Zhang, 2014, Molecular Physics.

Porous materials: Designed and then realized.

G. Beran, 2017, Nature materials.

Dipole Effects on Electron Transfer are Enormous.

G. Beran, J. Derr, J. Clark, 2018, Angewandte Chemie.

Fragment-Based Electronic Structure Approach for Computing Nuclear Magnetic Resonance Chemical Shifts in Molecular Crystals.

G. Beran, Joshua D. Hartman, 2014, Journal of chemical theory and computation.

Improved Description of Intra- and Intermolecular Interactions through Dispersion-Corrected Second-Order Møller-Plesset Perturbation Theory.

G. Beran, J. Řezáč, Chandler Greenwell, 2023, Accounts of chemical research.

Exploiting space‐group symmetry in fragment‐based molecular crystal calculations

G. Beran, Y. Heit, 2014, J. Comput. Chem..

Achieving High-Accuracy Intermolecular Interactions by Combining Coulomb-Attenuated Second-Order Møller-Plesset Perturbation Theory with Coupled Kohn-Sham Dispersion.

M. Head‐Gordon, G. Beran, Matthew B Goldey, 2014, Journal of chemical theory and computation.

Communication: Constructing an implicit quantum mechanical/molecular mechanics solvent model by coarse-graining explicit solvent.

G. Beran, Shuhao Wen, K. Theel, 2013, The Journal of chemical physics.

Understanding the Impact of Halogenation on the Crystalline Photomechanical Response Properties of 9-Anthracene Carboxylic Acid from First-Principles

G. Beran, Cody J. Perry, 2023, Crystal Growth & Design.

Organic Crystal Packing Is Key to Determining the Photomechanical Response.

G. Beran, Cameron Cook, Cody J. Perry, 2023, The journal of physical chemistry letters.

The interplay of intra- and intermolecular errors in modeling conformational polymorphs.

G. Beran, S. E. Wright, A. Cruz-Cabeza, 2022, The Journal of chemical physics.

Reliable prediction of three-body intermolecular interactions using dispersion-corrected second-order Møller-Plesset perturbation theory.

G. Beran, Yuanhang Huang, 2015, The Journal of chemical physics.

Identifying pragmatic quasi-harmonic electronic structure approaches for modeling molecular crystal thermal expansion.

G. Beran, J. McKinley, 2018, Faraday discussions.

Ab initio prediction of the polymorph phase diagram for crystalline methanol

G. Beran, Ctirad Červinka, 2018, Chemical science.

Vibrations of a chelated proton in a protonated tertiary diamine.

L. Daemen, G. Beran, L. J. Mueller, 2011, Physical chemistry chemical physics : PCCP.

Structures and energetics of electrosprayed uracil(n)Ca2+ clusters (n = 14-4) in the gas phase.

G. Beran, T. D. Fridgen, E. Williams, 2012, Physical chemistry chemical physics : PCCP.