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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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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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Dipole Effects on Electron Transfer are Enormous

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

International ed. in English, 2018

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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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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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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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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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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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A Springloaded Metal-Ligand Mesocate Allows Access to Trapped Intermediates of Self-Assembly

Inorganic chemistry, 2018-04, Vol.57 (7), p.4155-4163

2018

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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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Dipole-Mediated Rectification of Intramolecular Photoinduced Charge Separation and Charge Recombination

Journal of the American Chemical Society, 2014-09, Vol.136 (37), p.12966-12973

2014

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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

Inorganic chemistry, 2018-11, Vol.57 (21), p.13386-13396

2018

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Fragment and localized orbital methods in electronic structure theory

Physical chemistry chemical physics : PCCP, 2012-06, Vol.14 (21), p.7559-7561

2012

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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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What Governs the Proton Ordering in Ice XV?

The journal of physical chemistry letters, 2013-09, Vol.4 (18), p.3165-3169

2013

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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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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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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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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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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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Evaluation of potential biomarkers for the discrimination of bacterial and viral infections

Infection, 2011-10, Vol.39 (5), p.411-417

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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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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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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Modeling Polymorphic Molecular Crystals with Electronic Structure Theory

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

Dipole Effects on Electron Transfer are Enormous

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

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

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

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

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

A Springloaded Metal-Ligand Mesocate Allows Access to Trapped Intermediates of Self-Assembly

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

Dipole-Mediated Rectification of Intramolecular Photoinduced Charge Separation and Charge Recombination

Small Structural Variations Have Large Effects on the Assembly Properties and Spin State of Room Temperature High Spin Fe(II) Iminopyridine Cages

Fragment and localized orbital methods in electronic structure theory

How many more polymorphs of ROY remain undiscovered

What Governs the Proton Ordering in Ice XV?

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

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

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

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

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

Evaluation of potential biomarkers for the discrimination of bacterial and viral infections

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

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

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

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