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Modeling Polymorphic Molecular Crystals with Electronic Structure Theory

Chemical reviews, 2016-05, Vol.116 (9), p.5567-5613

Beran, Gregory J. O

2016

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

Chemical science (Cambridge), 2023-11, Vol.14 (46), p.1329-13312

Beran, Gregory J. O

2023

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I Am as Fooled as You Are, Say Some Primates ... But Only Sometimes

Journal of comparative psychology (1983), 2023-05, Vol.137 (2), p.77-79

2023

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

Physical chemistry chemical physics : PCCP, 2019-07, Vol.21 (27), p.14992-15

2019

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

Journal of chemical theory and computation, 2021-02, Vol.17 (2), p.826-840

2021

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Boron Carbides as Efficient, Metal-Free, Visible-Light-Responsive Photocatalysts

Angewandte Chemie (International ed.), 2013-03, Vol.52 (11), p.3241-3245

International ed. in English, 2013

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How many more polymorphs of ROY remain undiscovered

Chemical science (Cambridge), 2022-02, Vol.13 (5), p.1288-1297

2022

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

Journal of materials chemistry. C, Materials for optical and electronic devices, 2021-03, Vol.9 (8), p.2848-2857

2021

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

Physical chemistry chemical physics : PCCP, 2022-02, Vol.24 (6), p.3695-3712

2022

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

The Journal of chemical physics, 2020-12, Vol.153 (22), p.224105-224105

2020

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Predicting Molecular Crystal Properties from First Principles: Finite-Temperature Thermochemistry to NMR Crystallography

Accounts of chemical research, 2016-11, Vol.49 (11), p.2501-2508

2016

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Benchmark Calculations of Three-Body Intermolecular Interactions and the Performance of Low-Cost Electronic Structure Methods

Journal of chemical theory and computation, 2015-07, Vol.11 (7), p.3065-3079

2015

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Accurate Molecular Crystal Lattice Energies from a Fragment QM/MM Approach with On-the-Fly Ab Initio Force Field Parametrization

Journal of chemical theory and computation, 2011-11, Vol.7 (11), p.3733-3742

2011

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

Journal of chemical theory and computation, 2018-09, Vol.14 (9), p.4711-4721

2018

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Assessing the Perception of Face Pareidolia in Children (Homo sapiens), Rhesus Monkeys (Macaca mulatta), and Capuchin Monkeys (Sapajus apella)

Journal of comparative psychology (1983), 2023-05, Vol.137 (2), p.90-101

2023

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Practical quantum mechanics-based fragment methods for predicting molecular crystal properties

Physical chemistry chemical physics : PCCP, 2012-06, Vol.14 (21), p.7578-759

2012

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

The Journal of chemical physics, 2022-03, Vol.156 (10), p.104112-104112

2022

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Dipole Effects on Electron Transfer are Enormous

Angewandte Chemie (International ed.), 2018-09, Vol.57 (38), p.12365-12369

International ed. in English, 2018

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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, Vol.154 (13), p.134109-134109

2021

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Prediction of organic molecular crystal geometries from MP2-level fragment quantum mechanical/molecular mechanical calculations

The Journal of chemical physics, 2012-11, Vol.137 (17), p.174106-174106

2012

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Approximating quantum many-body intermolecular interactions in molecular clusters using classical polarizable force fields

The Journal of chemical physics, 2009-04, Vol.130 (16), p.164115-164115

Beran, Gregory J O

2009

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Improved Electrostatic Embedding for Fragment-Based Chemical Shift Calculations in Molecular Crystals

Journal of chemical theory and computation, 2017-12, Vol.13 (12), p.6043-6051

2017

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Computational Investigation of Thermochemistry and Kinetics of Steam Methane Reforming on Ni(111) under Realistic Conditions

Journal of physical chemistry. C, 2009-03, Vol.113 (12), p.4898-4908

2009

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

The Journal of chemical physics, 2019-04, Vol.150 (15), p.151103-151103

2019

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Modeling Polymorphic Molecular Crystals with Electronic Structure Theory

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

I Am as Fooled as You Are, Say Some Primates ... But Only Sometimes

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

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

Boron Carbides as Efficient, Metal-Free, Visible-Light-Responsive Photocatalysts

How many more polymorphs of ROY remain undiscovered

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

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

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

Predicting Molecular Crystal Properties from First Principles: Finite-Temperature Thermochemistry to NMR Crystallography

Benchmark Calculations of Three-Body Intermolecular Interactions and the Performance of Low-Cost Electronic Structure Methods

Accurate Molecular Crystal Lattice Energies from a Fragment QM/MM Approach with On-the-Fly Ab Initio Force Field Parametrization

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

Assessing the Perception of Face Pareidolia in Children (Homo sapiens), Rhesus Monkeys (Macaca mulatta), and Capuchin Monkeys (Sapajus apella)

Practical quantum mechanics-based fragment methods for predicting molecular crystal properties

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

Dipole Effects on Electron Transfer are Enormous

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

Prediction of organic molecular crystal geometries from MP2-level fragment quantum mechanical/molecular mechanical calculations

Approximating quantum many-body intermolecular interactions in molecular clusters using classical polarizable force fields

Establishing an infrastructure for collaboration in primate cognition research

Improved Electrostatic Embedding for Fragment-Based Chemical Shift Calculations in Molecular Crystals

Computational Investigation of Thermochemistry and Kinetics of Steam Methane Reforming on Ni(111) under Realistic Conditions

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

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