Modeling Polymorphic Molecular Crystals with Electronic Structure Theory von Beran, Gregory J. O

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

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

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Dipole Effects on Electron Transfer are Enormous von Krzeszewski, Maciej, Espinoza, Eli M., Červinka, Ctirad, Derr, James B., Clark, John A., Borchardt, Dan, Beran, Gregory J. O., Gryko, Daniel T., Vullev, Valentine I.

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Boron Carbides as Efficient, Metal-Free, Visible-Light-Responsive Photocatalysts von Liu, Jikai, Wen, Shuhao, Hou, Yang, Zuo, Fan, Beran, Gregory J. O., Feng, Pingyun

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Approximating quantum many-body intermolecular interactions in molecular clusters using classical polarizable force fields von Beran, Gregory J O

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Computational Investigation of Thermochemistry and Kinetics of Steam Methane Reforming on Ni(111) under Realistic Conditions von Blaylock, D. Wayne, Ogura, Teppei, Green, William H, Beran, Gregory J. O

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Practical quantum mechanics-based fragment methods for predicting molecular crystal properties von Wen, Shuhao, Nanda, Kaushik, Huang, Yuanhang, Beran, Gregory J. O

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Improving the accuracy of solid-state nuclear magnetic resonance chemical shift prediction with a simple molecular correction von Dra ínský, Martin, Unzueta, Pablo, Beran, Gregory J. O

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

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A Springloaded Metal-Ligand Mesocate Allows Access to Trapped Intermediates of Self-Assembly von Bogie, Paul M, Holloway, Lauren R, Lyon, Yana, Onishi, Nicole C, Beran, Gregory J. O, Julian, Ryan R, Hooley, Richard J

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Dipole-Mediated Rectification of Intramolecular Photoinduced Charge Separation and Charge Recombination von Bao, Duoduo, Upadhyayula, Srigokul, Larsen, Jillian M, Xia, Bing, Georgieva, Boriana, Nuñez, Vicente, Espinoza, Eli M, Hartman, Joshua D, Wurch, Michelle, Chang, Andy, Lin, Chung-Kuang, Larkin, Jason, Vasquez, Krystal, Beran, Gregory J. O, Vullev, Valentine I

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Small Structural Variations Have Large Effects on the Assembly Properties and Spin State of Room Temperature High Spin Fe(II) Iminopyridine Cages von Miller, Tabitha F, Holloway, Lauren R, Nye, Phoebe P, Lyon, Yana, Beran, Gregory J. O, Harman, W. Hill, Julian, Ryan R, Hooley, Richard J

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Fragment and localized orbital methods in electronic structure theory von Beran, Gregory J. O, Hirata, So

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

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What Governs the Proton Ordering in Ice XV? von Nanda, Kaushik D, Beran, Gregory J. O

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Rubrene untwisted: common density functional theory calculations overestimate its deviant tendencies von Greenwell, Chandler, Beran, Gregory J. O

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Predicting Molecular Crystal Properties from First Principles: Finite-Temperature Thermochemistry to NMR Crystallography von Beran, Gregory J. O, Hartman, Joshua D, Heit, Yonaton N

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

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Benchmark Calculations of Three-Body Intermolecular Interactions and the Performance of Low-Cost Electronic Structure Methods von Řezáč, Jan, Huang, Yuanhang, Hobza, Pavel, Beran, Gregory J. O

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