GB
Gregory J. O. Beran
Models, MolecularQuantum Theorycrystal structure predictionblind testelectronic structurefragment methodsmolecular crystalsphysics.chem-phpolymorphism15N
On Valency
published · living versionsW_he8wu28x·v1 · currentpublished
Machine-Learned NMR Shieldings in Molecular Solids with Built-In Hybrid-Functional Molecular Corrections
with Matthias Kellner, Ruben Rodriguez-Madrid, Jacob B. Holmes, Pablo A. Unzueta +2
1 version
Preprints & journals
98 papers in the corpus · 2004–2026Polymorph selection at the surface of organic semiconductor glasses.42789436 · Nkele, Agnes C, Wang, Lingyu, Khatun, Nurjahan et al.2026 · 0 citationsPhysical chemistry chemical physics : PCCP. 2026;28(39):24628-24636
NMR crystallography reveals active-site protonation states of Toho-1 β-lactamase in complex with avibactam.42743273 · Williams, Christopher G, Wang, Songlin, Carta, Veronica et al.2026 · 0 citationsProceedings of the National Academy of Sciences of the United States of America. 2026;123(38):e2616547123
Machine-Learned NMR Shieldings in Molecular Solids with Built-In Hybrid-Functional Molecular Corrections2608.21313v1 · Matthias Kellner, Ruben Rodriguez-Madrid, Jacob B. Holmes et al.2026 · 0 citationsarXivon Valency
Demystifying density functional theory for the crystal engineering community.42611624 · Beran, Gregory J O2026 · 0 citationsActa crystallographica. Section C, Structural chemistry. 2026;82(Pt 9):485-486
From polymorphs to cocrystals and salts: successfully predicting axitinib's challenging crystal forms.41210278 · Beran, Gregory J O2025 · 5 citationsChemical science. 2025;16(48):23026-23037
Lattice Energy Partitions in Crystals of Flexible Molecules and the 40% Limit.41094351 · Chattopadhyay, Amrita, Hill, Adam R, Wright, Sarah E et al.2026 · 13 citationsJournal of the American Chemical Society. 2025;147(43):39192-39203
FastCSP: Accelerated Molecular Crystal Structure Prediction with Universal Model for Atoms2508.02641v2 · Vahe Gharakhanyan, Yi Yang, Luis Barroso-Luque et al.2025 · 3 citationsarXiv
Radical-Initiated Photodissociation at Tryptophan Residues within Intact Proteins in the Gas Phase.40751678 · He, Lin, Purcell, Aidan G, Beran, Gregory J O et al.2025 · 6 citationsJournal of the American Chemical Society. 2025;147(32):28583-28588
Taming Tautomerism in Organic Crystal Structure Prediction.40679838 · Perry, Cody J, Ramos, Sebastian A, Phelps, Maria C et al.2026 · 6 citationsJournal of the American Chemical Society. 2025;147(30):26865-26876
The interplay of density functional selection and crystal structure for accurate NMR chemical shift predictions.39258864 · Ramos, Sebastian A, Mueller, Leonard J, Beran, Gregory J O2026 · 19 citationsFaraday discussions. 2025;255(0):119-142
Challenges and opportunities for NMR calculations: general discussion.39629691 · Ashbrook, Sharon E, Beran, Gregory J O, Blahut, Jan et al.2026 · 1 citationFaraday discussions. 2025;255(0):288-310
Big data and simulations in NMR crystallography: general discussion.39641196 · Ashbrook, Sharon E, Beran, Gregory J O, Blahut, Jan et al.2026 · 1 citationFaraday discussions. 2025;255(0):159-191
Distinctive Photomechanical Shape Change of p-Phenylenediacrylic Acid Dimethyl Ester Single Crystals Induced by a Spatially Heterogeneous Photoreaction.39562181 · Kitagawa, Daichi, Tomoda, Rei, Ramos, Sebastian A et al.2025 · 12 citationsAngewandte Chemie (International ed. in English). 2025;64(8):e202420243
Contrasting conformational behaviors of molecules XXXI and XXXII in the seventh blind test of crystal structure prediction.39405195 · Beran, Gregory J O, Cook, Cameron J, Unzueta, Pablo A2026 · 6 citationsActa crystallographica Section B, Structural science, crystal engineering and materials. 2024
The seventh blind test of crystal structure prediction: structure ranking methods.39418598 · Hunnisett, Lily M, Francia, Nicholas, Nyman, Jonas et al.2026 · 79 citationsActa crystallographica Section B, Structural science, crystal engineering and materials. 2024
Using Chemical Substitution to Engineer Photomechanical Cinnamalmalononitrile Crystals10.26434/chemrxiv-2024-cs31x · Thomas J. Gately, Cody J. Perry, Sophie Weiss et al.2024 · 10 citationsChemRxiv
Light-Triggered Rolling and Unrolling of Molecular Crystal Microsheets10.26434/chemrxiv-2024-46h23 · Pranay Ghate, Cody Perry, Veronica Carta et al.2024 · 10 citationsChemRxiv
Improved Description of Intra- and Intermolecular Interactions through Dispersion-Corrected Second-Order Møller-Plesset Perturbation Theory.37963266 · Beran, Gregory J O, Greenwell, Chandler, Cook, Cameron et al.2023 · 24 citationsAccounts of chemical research. 2023;56(23):3525-3534
Frontiers of molecular crystal structure prediction for pharmaceuticals and functional organic materials.38033897 · Beran, Gregory J O2024 · 107 citationsChemical science. 2023;14(46):13290-13312
Organic Crystal Packing Is Key to Determining the Photomechanical Response.37487003 · Cook, Cameron J, Perry, Cody J, Beran, Gregory J O2023 · 18 citationsThe journal of physical chemistry letters. 2023;14(30):6823-6831
Do Models beyond Hybrid Density Functionals Increase the Agreement with Experiment for Predicted NMR Chemical Shifts or Electric Field Gradient Tensors in Organic Solids?36940431 · Iuliucci, Robbie J, Hartman, Joshua D, Beran, Gregory J O2023 · 30 citationsThe journal of physical chemistry. A. 2023;127(12):2846-2858
A theoretical framework for the design of molecular crystal engines.36755715 · Cook, Cameron J, Li, Wangxiang, Lui, Brandon F et al.2023 · 31 citationsChemical science. 2023;14(4):937-949
The interplay of intra- and intermolecular errors in modeling conformational polymorphs.35291791 · Beran, Gregory J O, Wright, Sarah E, Greenwell, Chandler et al.2022 · 31 citationsThe Journal of chemical physics. 2022;156(10):104112
Spin-component-scaled and dispersion-corrected second-order Møller-Plesset perturbation theory: a path toward chemical accuracy.35080535 · Greenwell, Chandler, Řezáč, Jan, Beran, Gregory J O2022 · 26 citationsPhysical chemistry chemical physics : PCCP. 2022;24(6):3695-3712
How many more polymorphs of ROY remain undiscovered.35222912 · Beran, Gregory J O, Sugden, Isaac J, Greenwell, Chandler et al.2024 · 104 citationsChemical science. 2022;13(5):1288-1297
Modeling Small Structural and Environmental Differences in Solids with 15 N NMR Chemical Shift Tensors.33604988 · Wang, Luther, Elliott, Alexander B, Moore, Sean D et al.2021 · 10 citationsChemphyschem : a European journal of chemical physics and physical chemistry. 2021;22(10):1008-1017
Modeling the α- and β-resorcinol phase boundary via combination of density functional theory and density functional tight-binding.33832233 · Cook, Cameron, McKinley, Jessica L, Beran, Gregory J O2024 · 15 citationsThe Journal of chemical physics. 2021;154(13):134109
Predicting Density Functional Theory-Quality Nuclear Magnetic Resonance Chemical Shifts via Δ-Machine Learning.33428408 · Unzueta, Pablo A, Greenwell, Chandler S, Beran, Gregory J O2021 · 76 citationsJournal of chemical theory and computation. 2021;17(2):826-840
Reduced-cost supercell approach for computing accurate phonon density of states in organic crystals.33317313 · Cook, Cameron, Beran, Gregory J O2020 · 14 citationsThe Journal of chemical physics. 2020;153(22):224105
Polarizable continuum models provide an effective electrostatic embedding model for fragment-based chemical shift prediction in challenging systems.32748418 · Unzueta, Pablo A, Beran, Gregory J O2021 · 18 citationsJournal of computational chemistry. 2020;41(26):2251-2265
Overcoming the difficulties of predicting conformational polymorph energetics in molecular crystals via correlated wavefunction methods.32190277 · Greenwell, Chandler, McKinley, Jessica L, Zhang, Peiyu et al.2023 · 73 citationsChemical science. 2020;11(8):2200-2214
Improving Predicted Nuclear Magnetic Resonance Chemical Shifts Using the Quasi-Harmonic Approximation.31442040 · McKinley, Jessica L, Beran, Gregory J O2019 · 16 citationsJournal of chemical theory and computation. 2019;15(10):5259-5274
Towards reliable ab initio sublimation pressures for organic molecular crystals - are we there yet?31225538 · Červinka, Ctirad, Beran, Gregory J O2019 · 21 citationsPhysical chemistry chemical physics : PCCP. 2019;21(27):14799-14810
Improving the accuracy of solid-state nuclear magnetic resonance chemical shift prediction with a simple molecular correction.31237586 · Dračínský, Martin, Unzueta, Pablo, Beran, Gregory J O2019 · 64 citationsPhysical chemistry chemical physics : PCCP. 2019;21(27):14992-15000
Reduced computational cost of polarizable force fields by a modification of the always stable predictor-corrector.31005093 · Nocito, Dominique, Beran, Gregory J O2019 · 9 citationsThe Journal of chemical physics. 2019;150(15):151103
Identifying pragmatic quasi-harmonic electronic structure approaches for modeling molecular crystal thermal expansion.30027972 · McKinley, Jessica L, Beran, Gregory J O2019 · 40 citationsFaraday discussions. 2018;211(0):181-207
Crystal structure evaluation: calculating relative stabilities and other criteria: general discussion.30302459 · Addicoat, Matthew, Adjiman, Claire S, Arhangelskis, Mihails et al.2019 · 9 citationsFaraday discussions. 2018;211(0):325-381
Structure searching methods: general discussion.30307457 · Addicoat, Matthew, Adjiman, Claire S, Arhangelskis, Mihails et al.2019 · 6 citationsFaraday discussions. 2018;211(0):133-180
Small Structural Variations Have Large Effects on the Assembly Properties and Spin State of Room Temperature High Spin Fe(II) Iminopyridine Cages.30289694 · Miller, Tabitha F, Holloway, Lauren R, Nye, Phoebe P et al.2018 · 19 citationsInorganic chemistry. 2018;57(21):13386-13396
Accurate 13-C and 15-N molecular crystal chemical shielding tensors from fragment-based electronic structure theory.30273904 · Hartman, Joshua D, Beran, Gregory J O2019 · 26 citationsSolid state nuclear magnetic resonance. 2018;96:10-18
Accurate Noncovalent Interactions via Dispersion-Corrected Second-Order Møller-Plesset Perturbation Theory.30086225 · Řezáč, Jan, Greenwell, Chandler, Beran, Gregory J O2018 · 54 citationsJournal of chemical theory and computation. 2018;14(9):4711-4721
Dipole Effects on Electron Transfer are Enormous.29740926 · Krzeszewski, Maciej, Espinoza, Eli M, Červinka, Ctirad et al.2019 · 69 citationsAngewandte Chemie (International ed. in English). 2018;57(38):12365-12369
Massively Parallel Implementation of Divide-and-Conquer Jacobi Iterations Using Particle-Mesh Ewald for Force Field Polarization.29847125 · Nocito, Dominique, Beran, Gregory J O2018 · 13 citationsJournal of chemical theory and computation. 2018;14(7):3633-3642
Ab initio prediction of the polymorph phase diagram for crystalline methanol.29899955 · Červinka, Ctirad, Beran, Gregory J O2023 · 68 citationsChemical science. 2018;9(20):4622-4629
A Springloaded Metal-Ligand Mesocate Allows Access to Trapped Intermediates of Self-Assembly.29561595 · Bogie, Paul M, Holloway, Lauren R, Lyon, Yana et al.2018 · 21 citationsInorganic chemistry. 2018;57(7):4155-4163
Ab initio thermodynamic properties and their uncertainties for crystalline α-methanol.29090305 · Červinka, Ctirad, Beran, Gregory J O2018 · 35 citationsPhysical chemistry chemical physics : PCCP. 2017;19(44):29940-29953
Improved Electrostatic Embedding for Fragment-Based Chemical Shift Calculations in Molecular Crystals.29139294 · Hartman, Joshua D, Balaji, Ashwin, Beran, Gregory J O2018 · 45 citationsJournal of chemical theory and computation. 2017;13(12):6043-6051
Theoretical predictions suggest carbon dioxide phases III and VII are identical.29163888 · Sontising, Watit, Heit, Yonaton N, McKinley, Jessica L et al.2022 · 26 citationsChemical science. 2017;8(11):7374-7382
Measuring and Modeling Highly Accurate 15 N Chemical Shift Tensors in a Peptide.28589651 · Soss, Sarah E, Flynn, Peter F, Iuliucci, Robbie J et al.2018 · 24 citationsChemphyschem : a European journal of chemical physics and physical chemistry. 2017;18(16):2225-2232
Porous materials: Designed and then realized.28541314 · Beran, Gregory J O2026 · 10 citationsNature materials. 2017;16(6):602-604
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