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The Beran Group

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ResearcherID: B-8684-2011

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Employment (1)

University of California Riverside: Riverside, CA, US

2007-07-01 to present | Professor (Department of Chemistry)
Employment
Source: Self-asserted source
Gregory Beran

Research resources (1)

Accurate organic crystal structure prediction of new photomechanical crystals

Works (50 of 96)

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Page 1 of 2

The interplay of density functional selection and crystal structure for accurate NMR chemical shift predictions

Faraday Discussions
2025 | Journal article
DOI: 10.1039/D4FD00072B
Contributors: Sebastian A. Ramos; Leonard J. Mueller; Gregory J. O. Beran
Source: check_circle
Crossref

Distinctive Photomechanical Shape Change of p‐Phenylenediacrylic Acid Dimethyl Ester Single Crystals Induced by a Spatially Heterogeneous Photoreaction

Angewandte Chemie
2025-02-17 | Journal article
DOI: 10.1002/ange.202420243
Contributors: Daichi Kitagawa; Rei Tomoda; Sebastian A. Ramos; Gregory J. O. Beran; Christopher J. Bardeen; Seiya Kobatake
Source: check_circle
Crossref

Distinctive Photomechanical Shape Change of p‐Phenylenediacrylic Acid Dimethyl Ester Single Crystals Induced by a Spatially Heterogeneous Photoreaction

Angewandte Chemie International Edition
2025-02-17 | Journal article
DOI: 10.1002/anie.202420243
Contributors: Daichi Kitagawa; Rei Tomoda; Sebastian A. Ramos; Gregory J. O. Beran; Christopher J. Bardeen; Seiya Kobatake
Source: check_circle
Crossref

Contrasting conformational behaviors of molecules XXXI and XXXII in the seventh blind test of crystal structure prediction

Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials
2024-12-01 | Journal article
DOI: 10.1107/S2052520624005043
Contributors: Gregory J. O. Beran; Cameron J. Cook; Pablo A. Unzueta
Source: check_circle
Crossref

Using Chemical Substitution to Engineer Photomechanical Cinnamalmalononitrile Crystals

Crystal Growth & Design
2024-11-20 | Journal article
DOI: 10.1021/acs.cgd.4c01033
Contributors: Thomas J. Gately; Cody J. Perry; Sophie Weiss; Kevin Lam; Imadul Islam; Mohammed N. Almtiri; Veronica Carta; Gregory J. O. Beran; Rabih O. Al-Kaysi; Christopher J. Bardeen
Source: check_circle
Crossref

Light-Triggered Rolling and Unrolling of Molecular Crystal Microsheets

Crystal Growth & Design
2024-09-18 | Journal article
DOI: 10.1021/acs.cgd.4c00996
Contributors: Pranaya P. Ghate; Cody J. Perry; Veronica Carta; Ibraheem Bushnak; Yahya J. Almuallem; Gregory J. O. Beran; Christopher J. Bardeen; Rabih O. Al-Kaysi
Source: check_circle
Crossref

A theoretical framework for the design of molecular crystal engines

Chemical Science
2023 | Journal article
DOI: 10.1039/D2SC05549J
Contributors: Cameron J. Cook; Wangxiang Li; Brandon F. Lui; Thomas J. Gately; Rabih O. Al-Kaysi; Leonard J. Mueller; Christopher J. Bardeen; Gregory J. O. Beran
Source: check_circle
Crossref

Frontiers of molecular crystal structure prediction for pharmaceuticals and functional organic materials

Chemical Science
2023 | Journal article
DOI: 10.1039/D3SC03903J
Contributors: Gregory J. O. Beran
Source: check_circle
Crossref

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

Accounts of Chemical Research
2023-12-05 | Journal article
DOI: 10.1021/acs.accounts.3c00578
Contributors: Gregory J. O. Beran; Chandler Greenwell; Cameron Cook; Jan Řezáč
Source: check_circle
Crossref

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

Crystal Growth & Design
2023-11-01 | Journal article
DOI: 10.1021/acs.cgd.3c00989
Contributors: Cody J. Perry; Gregory J. O. Beran
Source: check_circle
Crossref

Organic Crystal Packing Is Key to Determining the Photomechanical Response

The Journal of Physical Chemistry Letters
2023-08-03 | Journal article
DOI: 10.1021/acs.jpclett.3c01676
Contributors: Cameron J. Cook; Cody J. Perry; Gregory J. O. Beran
Source: check_circle
Crossref

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

The Journal of Physical Chemistry A
2023-03-30 | Journal article
DOI: 10.1021/acs.jpca.2c07657
Contributors: Robbie J. Iuliucci; Joshua D. Hartman; Gregory J. O. Beran
Source: check_circle
Crossref

Polymorphs, Solvatomorphs, Hydrate, and Perhydrate of Dabrafenib

Crystal Growth & Design
2023-02-01 | Journal article
DOI: 10.1021/acs.cgd.2c01289
Contributors: Sunil K. Rai; Anilkumar Gunnam; Gregory J. O. Beran; James A. Kaduk; Ashwini K. Nangia
Source: check_circle
Crossref

How many more polymorphs of ROY remain undiscovered

Chemical Science
2022 | Journal article
DOI: 10.1039/D1SC06074K
Contributors: Gregory J. O. Beran; Isaac J. Sugden; Chandler Greenwell; David H. Bowskill; Constantinos C. Pantelides; Claire S. Adjiman
Source: check_circle
Crossref

Spin-component-scaled and dispersion-corrected second-order Møller–Plesset perturbation theory: a path toward chemical accuracy

Physical Chemistry Chemical Physics
2022 | Journal article
DOI: 10.1039/D1CP04922D
Contributors: Chandler Greenwell; Jan Řezáč; Gregory J. O. Beran
Source: check_circle
Crossref

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

Crystal Growth & Design
2022-12-07 | Journal article
DOI: 10.1021/acs.cgd.2c00930
Contributors: Thomas J. Gately; Cameron Cook; Raghad Almuzarie; Imadul Islam; Zachary Gardner; Robbie J. Iuliucci; Rabih O. Al-Kaysi; Gregory J. O. Beran; Christopher J. Bardeen
Source: check_circle
Crossref

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

The Journal of Chemical Physics
2022-03-14 | Journal article
DOI: 10.1063/5.0088027
Contributors: Gregory J. O. Beran; Sarah E. Wright; Chandler Greenwell; Aurora J. Cruz-Cabeza
Source: check_circle
Crossref

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

CrystEngComm
2021 | Journal article
DOI: 10.1039/D1CE00846C
Contributors: Thomas J. Gately; Watit Sontising; Connor J. Easley; Imadul Islam; Rabih O. Al-Kaysi; Gregory J. O. Beran; Christopher J. Bardeen
Source: check_circle
Crossref

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

Journal of Materials Chemistry C
2021 | Journal article
DOI: 10.1039/D0TC05463A
Contributors: Chandler Greenwell; Gregory J. O. Beran
Source: check_circle
Crossref

Spin-component-scaled and dispersion-corrected second-order Møller-Plesset perturbation theory: A path toward chemical accuracy

2021-11-02 | Preprint
DOI: 10.26434/chemrxiv-2021-jdv3c
Contributors: Chandler Greenwell; Jan Rezac; Gregory Beran
Source: check_circle
Crossref

Spin-component-scaled and dispersion-corrected second-order Møller-Plesset perturbation theory: A path toward chemical accuracy

2021-11-02 | Other
DOI: 10.33774/chemrxiv-2021-jdv3c
Contributors: Chandler Greenwell; Jan Rezac; Gregory Beran
Source: check_circle
Crossref

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

The Journal of Chemical Physics
2021-04-07 | Journal article
DOI: 10.1063/5.0044385
Contributors: Cameron Cook; Jessica L. McKinley; Gregory J. O. Beran
Source: check_circle
Crossref

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

Journal of Chemical Theory and Computation
2021-02-09 | Journal article
DOI: 10.1021/acs.jctc.0c00979
Contributors: Pablo A. Unzueta; Chandler S. Greenwell; Gregory J. O. Beran
Source: check_circle
Crossref

Overcoming the difficulties of predicting conformational polymorph energetics in molecular crystals via correlated wavefunction methods

Chemical Science
2020 | Journal article
DOI: 10.1039/C9SC05689K
Contributors: Chandler Greenwell; Jessica L. McKinley; Peiyu Zhang; Qun Zeng; Guangxu Sun; Bochen Li; Shuhao Wen; Gregory J. O. Beran
Source: check_circle
Crossref

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

The Journal of Chemical Physics
2020-12-14 | Journal article
DOI: 10.1063/5.0032649
Contributors: Cameron Cook; Gregory J. O. Beran
Source: check_circle
Crossref

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

Journal of Computational Chemistry
2020-10-05 | Journal article
DOI: 10.1002/jcc.26388
Contributors: Pablo A. Unzueta; Gregory J. O. Beran
Source: check_circle
Crossref

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

Crystal Growth & Design
2020-08-05 | Journal article
DOI: 10.1021/acs.cgd.0c00676
Contributors: Chandler Greenwell; Gregory J. O. Beran
Source: check_circle
Crossref

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

Physical Review Materials
2020-06-04 | Journal article
DOI: 10.1103/PhysRevMaterials.4.063601
Contributors: Watit Sontising; Gregory J. O. Beran
Source: check_circle
Crossref

Improving the accuracy of solid-state nuclear magnetic resonance chemical shift prediction with a simple molecular correction

Physical Chemistry Chemical Physics
2019 | Journal article
DOI: 10.1039/C9CP01666J
Contributors: Martin Dračínský; Pablo Unzueta; Gregory J. O. Beran
Source: check_circle
Crossref

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

CrystEngComm
2019 | Journal article
DOI: 10.1039/C8CE01985A
Contributors: Gregory J. O. Beran
Source: check_circle
Crossref

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

Physical Chemistry Chemical Physics
2019 | Journal article
DOI: 10.1039/C9CP01572H
Contributors: Ctirad Červinka; Gregory J. O. Beran
Source: check_circle
Crossref

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

Journal of Chemical Theory and Computation
2019-10-08 | Journal article
DOI: 10.1021/acs.jctc.9b00481
Contributors: Jessica L. McKinley; Gregory J. O. Beran
Source: check_circle
Crossref

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

Physical Review Materials
2019-09-13 | Journal article
DOI: 10.1103/PhysRevMaterials.3.095002
Contributors: Watit Sontising; Gregory J. O. Beran
Source: check_circle
Crossref

Reduced computational cost of polarizable force fields by a modification of the always stable predictor-corrector

The Journal of Chemical Physics
2019-04-21 | Journal article
DOI: 10.1063/1.5092133
Contributors: Dominique Nocito; Gregory J. O. Beran
Source: check_circle
Crossref

Ab initio prediction of the polymorph phase diagram for crystalline methanol

Chemical Science
2018 | Journal article
DOI: 10.1039/C8SC01237G
Contributors: Ctirad Červinka; Gregory J. O. Beran
Source: check_circle
Crossref

Crystal structure evaluation: calculating relative stabilities and other criteria: general discussion

Faraday Discussions
2018 | Journal article
DOI: 10.1039/C8FD90031K
Contributors: Matthew Addicoat; Claire S. Adjiman; Mihails Arhangelskis; Gregory J. O. Beran; David Bowskill; Jan Gerit Brandenburg; Doris E. Braun; Virginia Burger; Jason Cole; Aurora J. Cruz-Cabeza et al.
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Crossref

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

Faraday Discussions
2018 | Journal article
DOI: 10.1039/C8FD00048D
Contributors: Jessica L. McKinley; Gregory J. O. Beran
Source: check_circle
Crossref

Structure searching methods: general discussion

Faraday Discussions
2018 | Journal article
DOI: 10.1039/C8FD90030B
Contributors: Matthew Addicoat; Claire S. Adjiman; Mihails Arhangelskis; Gregory J. O. Beran; Jan Gerit Brandenburg; Doris E. Braun; Virginia Burger; Asbjoern Burow; Christopher Collins; Andrew Cooper et al.
Source: check_circle
Crossref

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

Solid State Nuclear Magnetic Resonance
2018-12 | Journal article
DOI: 10.1016/j.ssnmr.2018.09.003
Contributors: Joshua D. Hartman; Gregory J.O. Beran
Source: check_circle
Crossref

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

Inorganic Chemistry
2018-11-05 | Journal article
DOI: 10.1021/acs.inorgchem.8b01973
Contributors: Tabitha F. Miller; Lauren R. Holloway; Phoebe P. Nye; Yana Lyon; Gregory J. O. Beran; W. Hill Harman; Ryan R. Julian; Richard J. Hooley
Source: check_circle
Crossref

Cover Picture: Dipole Effects on Electron Transfer are Enormous (Angew. Chem. Int. Ed. 38/2018)

Angewandte Chemie International Edition
2018-09-17 | Journal article
DOI: 10.1002/anie.201806817
Contributors: Maciej Krzeszewski; Eli M. Espinoza; Ctirad Červinka; James B. Derr; John A. Clark; Dan Borchardt; Gregory J. O. Beran; Daniel T. Gryko; Valentine I. Vullev
Source: check_circle
Crossref

Dipole Effects on Electron Transfer are Enormous

Angewandte Chemie
2018-09-17 | Journal article
DOI: 10.1002/ange.201802637
Contributors: Maciej Krzeszewski; Eli M. Espinoza; Ctirad Červinka; James B. Derr; John A. Clark; Dan Borchardt; Gregory J. O. Beran; Daniel T. Gryko; Valentine I. Vullev
Source: check_circle
Crossref

Dipole Effects on Electron Transfer are Enormous

Angewandte Chemie International Edition
2018-09-17 | Journal article
DOI: 10.1002/anie.201802637
Contributors: Maciej Krzeszewski; Eli M. Espinoza; Ctirad Červinka; James B. Derr; John A. Clark; Dan Borchardt; Gregory J. O. Beran; Daniel T. Gryko; Valentine I. Vullev
Source: check_circle
Crossref

Titelbild: Dipole Effects on Electron Transfer are Enormous (Angew. Chem. 38/2018)

Angewandte Chemie
2018-09-17 | Journal article
DOI: 10.1002/ange.201806817
Contributors: Maciej Krzeszewski; Eli M. Espinoza; Ctirad Červinka; James B. Derr; John A. Clark; Dan Borchardt; Gregory J. O. Beran; Daniel T. Gryko; Valentine I. Vullev
Source: check_circle
Crossref

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

Journal of Chemical Theory and Computation
2018-09-11 | Journal article
DOI: 10.1021/acs.jctc.8b00548
Contributors: Jan Řezáč; Chandler Greenwell; Gregory J. O. Beran
Source: check_circle
Crossref

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

Journal of Chemical Theory and Computation
2018-07-10 | Journal article
DOI: 10.1021/acs.jctc.8b00328
Contributors: Dominique Nocito; Gregory J. O. Beran
Source: check_circle
Crossref

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

Inorganic Chemistry
2018-04-02 | Journal article
DOI: 10.1021/acs.inorgchem.8b00370
Contributors: Paul M. Bogie; Lauren R. Holloway; Yana Lyon; Nicole C. Onishi; Gregory J. O. Beran; Ryan R. Julian; Richard J. Hooley
Source: check_circle
Crossref

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

Physical Chemistry Chemical Physics
2017 | Journal article
DOI: 10.1039/C7CP06605H
Contributors: Ctirad Červinka; Gregory J. O. Beran
Source: check_circle
Crossref

Noncovalent Interactions in Molecular Crystals

Non-Covalent Interactions in Quantum Chemistry and Physics
2017 | Other
DOI: 10.1016/b978-0-12-809835-6.00012-8
Part of ISBN: 9780128098356
Contributors: Gregory J.O. Beran; Yonaton N. Heit; Joshua D. Hartman
Source: Self-asserted source
Gregory Beran via Crossref Metadata Search

Theoretical predictions suggest carbon dioxide phases III and VII are identical

Chem. Sci.
2017 | Journal article
DOI: 10.1039/C7SC03267F
Contributors: Watit Sontising; Yonaton N. Heit; Jessica L. McKinley; Gregory J. O. Beran
Source: check_circle
Crossref
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Peer review (141 reviews for 28 publications/grants)

Review activity for Accounts of chemical research. (1)
Review activity for ACS central science. (1)
Review activity for ACS omega. (6)
Review activity for Advanced materials. (1)
Review activity for Advanced science. (1)
Review activity for Angewandte Chemie. (2)
Review activity for Chemistry of materials. (1)
Review activity for Chemistry. (2)
Review activity for Crystal growth & design. (21)
Review activity for Journal of chemical & engineering data. (1)
Review activity for Journal of chemical information and modeling. (4)
Review activity for Journal of chemical physics. (9)
Review activity for Journal of chemical theory and computation : (33)
Review activity for Journal of computational science. (2)
Review activity for Journal of materials research. (1)
Review activity for Journal of molecular structure. (3)
Review activity for Journal of natural products. (1)
Review activity for Journal of organic chemistry. (1)
Review activity for Journal of physical chemistry. (8)
Review activity for Journal of the American Chemical Society. (8)
Review activity for Macromolecules. (1)
Review activity for Molecular pharmaceutics. (2)
Review activity for Nature (1)
Review activity for Nature communications (6)
Review activity for npj computational materials. (1)
Review activity for The journal of physical chemistry letters. (7)
Review activity for The journal of physical chemistry. (4)
Review activity for The journal of physical chemistry. (12)
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