Publications by authors named "Gregory Beran"

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From polymorphs to cocrystals and salts: successfully predicting axitinib's challenging crystal forms.
Gregory J O Beran

Chem Sci· December 2025

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Lattice Energy Partitions in Crystals of Flexible Molecules and the 40% Limit.
Amrita Chattopadhyay, Adam R Hill, Sarah E Wright, Gregory J O Beran, Aurora J Cruz-Cabeza

J Am Chem Soc· October 2025

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Radical-Initiated Photodissociation at Tryptophan Residues within Intact Proteins in the Gas Phase.
Lin He, Aidan G Purcell, Gregory J O Beran, Yixuan Zhu, Karen R Coronado

J Am Chem Soc· August 2025

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Taming Tautomerism in Organic Crystal Structure Prediction.
Cody J Perry, Sebastian A Ramos, Maria C Phelps, Leonard J Mueller, Gregory J O Beran

J Am Chem Soc· July 2025

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Distinctive Photomechanical Shape Change of p-Phenylenediacrylic Acid Dimethyl Ester Single Crystals Induced by a Spatially Heterogeneous Photoreaction.
Daichi Kitagawa, Rei Tomoda, Sebastian A Ramos, Gregory J O Beran, Christopher J Bardeen

Angew Chem Int Ed Engl· February 2025

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The interplay of density functional selection and crystal structure for accurate NMR chemical shift predictions.
Sebastian A Ramos, Leonard J Mueller, Gregory J O Beran

Faraday Discuss· January 2025

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Challenges and opportunities for NMR calculations: general discussion.
Sharon E Ashbrook, Gregory J O Beran, Jan Blahut, Frédéric Blanc, Lee Brammer

Faraday Discuss· January 2025

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Big data and simulations in NMR crystallography: general discussion.
Sharon E Ashbrook, Gregory J O Beran, Jan Blahut, Frédéric Blanc, Carlos Bornes

Faraday Discuss· January 2025

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Contrasting conformational behaviors of molecules XXXI and XXXII in the seventh blind test of crystal structure prediction.
Gregory J O Beran, Cameron J Cook, Pablo A Unzueta

Acta Crystallogr B Struct Sci Cryst Eng Mater· December 2024

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The seventh blind test of crystal structure prediction: structure ranking methods.
Lily M Hunnisett, Nicholas Francia, Jonas Nyman, Nathan S Abraham, Srinivasulu Aitipamula, Gregory J O Beran

Acta Crystallogr B Struct Sci Cryst Eng Mater· December 2024

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Improved Description of Intra- and Intermolecular Interactions through Dispersion-Corrected Second-Order Møller-Plesset Perturbation Theory.
Gregory J O Beran, Chandler Greenwell, Cameron Cook, Jan Řezáč

Acc Chem Res· December 2023

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Frontiers of molecular crystal structure prediction for pharmaceuticals and functional organic materials.
Gregory J O Beran

Chem Sci· November 2023

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Organic Crystal Packing Is Key to Determining the Photomechanical Response.
Cameron J Cook, Cody J Perry, Gregory J O Beran

J Phys Chem Lett· August 2023

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Do Models beyond Hybrid Density Functionals Increase the Agreement with Experiment for Predicted NMR Chemical Shifts or Electric Field Gradient Tensors in Organic Solids?
Robbie J Iuliucci, Joshua D Hartman, Gregory J O Beran

J Phys Chem A· March 2023

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A theoretical framework for the design of molecular crystal engines.
Cameron J Cook, Wangxiang Li, Brandon F Lui, Thomas J Gately, Rabih O Al-Kaysi, Gregory J O Beran

Chem Sci· January 2023

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The interplay of intra- and intermolecular errors in modeling conformational polymorphs.
Gregory J O Beran, Sarah E Wright, Chandler Greenwell, Aurora J Cruz-Cabeza

J Chem Phys· March 2022

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Spin-component-scaled and dispersion-corrected second-order Møller-Plesset perturbation theory: a path toward chemical accuracy.
Chandler Greenwell, Jan Řezáč, Gregory J O Beran

Phys Chem Chem Phys· February 2022

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How many more polymorphs of ROY remain undiscovered.
Gregory J O Beran, Isaac J Sugden, Chandler Greenwell, David H Bowskill, Constantinos C Pantelides

Chem Sci· February 2022

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Modeling Small Structural and Environmental Differences in Solids with N NMR Chemical Shift Tensors.
Luther Wang, Alexander B Elliott, Sean D Moore, Gregory J O Beran, Joshua D Hartman

Chemphyschem· May 2021

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Modeling the α- and β-resorcinol phase boundary via combination of density functional theory and density functional tight-binding.
Cameron Cook, Jessica L McKinley, Gregory J O Beran

J Chem Phys· April 2021

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Predicting Density Functional Theory-Quality Nuclear Magnetic Resonance Chemical Shifts via Δ-Machine Learning.
Pablo A Unzueta, Chandler S Greenwell, Gregory J O Beran

J Chem Theory Comput· February 2021

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Reduced-cost supercell approach for computing accurate phonon density of states in organic crystals.
Cameron Cook, Gregory J O Beran

J Chem Phys· December 2020

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Polarizable continuum models provide an effective electrostatic embedding model for fragment-based chemical shift prediction in challenging systems.
Pablo A Unzueta, Gregory J O Beran

J Comput Chem· October 2020

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Bridging photochemistry and photomechanics with NMR crystallography: the molecular basis for the macroscopic expansion of an anthracene ester nanorod.
Kevin R Chalek, Xinning Dong, Fei Tong, Ryan A Kudla, Lingyan Zhu, Gregory J O Beran

Chem Sci· October 2020

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Overcoming the difficulties of predicting conformational polymorph energetics in molecular crystals correlated wavefunction methods.
Chandler Greenwell, Jessica L McKinley, Peiyu Zhang, Qun Zeng, Guangxu Sun, Gregory J O Beran

Chem Sci· February 2020

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