Gregory Beran
University of California, Riverside
H-index: 42
North America-United States
Top articles of Gregory Beran
Title | Journal | Author(s) | Publication Date |
|---|---|---|---|
Towards in silico design of organic photomechanical materials | Bulletin of the American Physical Society | Gregory Beran | 2024/3/4 |
Frontiers of molecular crystal structure prediction for pharmaceuticals and functional organic materials | Gregory JO Beran | 2023 | |
Understanding the impact of halogenation on the crystalline photomechanical response properties of 9-anthracene carboxylic acid from first-principles | Crystal Growth & Design | Cody J Perry Gregory JO Beran | 2023/10/19 |
A theoretical framework for the design of molecular crystal engines | Chemical Science | Cameron J Cook Wangxiang Li Brandon F Lui Thomas J Gately Rabih O Al-Kaysi | 2023 |
Organic crystal packing is key to determining the photomechanical response | The Journal of Physical Chemistry Letters | Cameron J Cook Cody J Perry Gregory JO Beran | 2023/7/24 |
Correcting π-delocalisation errors in conformational energies using density-corrected DFT, with application to crystal polymorphs | Molecular Physics | Bhaskar Rana Gregory JO Beran John M Herbert | 2023/4/18 |
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 | Robbie J Iuliucci Joshua D Hartman Gregory JO Beran | 2023/3/20 |
Polymorphs, solvatomorphs, hydrate, and perhydrate of dabrafenib | Crystal Growth & Design | Sunil K Rai Anilkumar Gunnam Gregory JO Beran James A Kaduk Ashwini K Nangia | 2023/1/20 |
Improved Description of Intra-and Intermolecular Interactions through Dispersion-Corrected Second-Order Møller–Plesset Perturbation Theory | Gregory JO Beran Chandler Greenwell Cameron Cook Jan Řezáč | 2023/11/14 | |
Spin-component-scaled and dispersion-corrected second-order Møller–Plesset perturbation theory: a path toward chemical accuracy | Physical Chemistry Chemical Physics | Chandler Greenwell Jan Řezáč Gregory JO Beran | 2022 |
Effect of Fluorination on the Polymorphism and Photomechanical Properties of Cinnamalmalononitrile Crystals | Crystal Growth & Design | Thomas J Gately Cameron Cook Raghad Almuzarie Imadul Islam Zachary Gardner | 2022/11/3 |
The interplay of intra-and intermolecular errors in modeling conformational polymorphs | The Journal of chemical physics | Gregory JO Beran Sarah E Wright Chandler Greenwell Aurora J Cruz-Cabeza | 2022/3/14 |
How many more polymorphs of ROY remain undiscovered | Chemical science | Gregory JO Beran Isaac J Sugden Chandler Greenwell David H Bowskill Constantinos C Pantelides | 2022 |
Bridging photochemistry and photomechanics with NMR crystallography: the molecular basis for the macroscopic expansion of an anthracene ester nanorod | Chemical science | Kevin R Chalek Xinning Dong Fei Tong Ryan A Kudla Lingyan Zhu | 2021 |
Modeling Small Structural and Environmental Differences in Solids with 15N NMR Chemical Shift Tensors | ChemPhysChem | Luther Wang Alexander B Elliott Sean D Moore Gregory JO Beran Joshua D Hartman | 2021/5/17 |
Modeling the α-and β-resorcinol phase boundary via combination of density functional theory and density functional tight-binding | The Journal of Chemical Physics | Cameron Cook Jessica L McKinley Gregory JO Beran | 2021/4/7 |
Predicting density functional theory-quality nuclear magnetic resonance chemical shifts via δ-machine learning | Journal of Chemical Theory and Computation | Pablo A Unzueta Chandler S Greenwell Gregory JO Beran | 2021/1/11 |
Effect of halogen substitution on energies and dynamics of reversible photomechanical crystals based on 9-anthracenecarboxylic acid | CrystEngComm | Thomas J Gately Watit Sontising Connor J Easley Imadul Islam Rabih O Al-Kaysi | 2021 |
Rubrene untwisted: common density functional theory calculations overestimate its deviant tendencies | Journal of Materials Chemistry C | Chandler Greenwell Gregory JO Beran | 2021 |
Dispersion-corrected MP2 for improved descriptions of inter-and intramolecular interactions in organic molecular crystals | Bulletin of the American Physical Society | Gregory Beran | 2020/3/3 |
Co-Authors
