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Bond Dissociation Energies and Radical Stabilization Energies: An Assessment of Contemporary Theoretical Procedures

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2007-12, Vol.111 (51), p.13638-13644

2007

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Harnessing Cloud Architecture for Crystal Structure Prediction Calculations

Crystal growth & design, 2018-11, Vol.18 (11), p.6891-6900

2018

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Binary isobaric phase diagrams of stearyl alcohol-poloxamer 407 formulations in the molten and solid state

International journal of pharmaceutics, 2022-07, Vol.623, p.121908-121908, Article 121908

2022

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Investigating the Role of Solvent in the Formation of Vacancies on Ibuprofen Crystal Facets

Crystal growth & design, 2022-05, Vol.22 (5), p.3034-3041

2022

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Dynamics and Thermodynamics of Ibuprofen Conformational Isomerism at the Crystal/Solution Interface

Journal of chemical theory and computation, 2018-12, Vol.14 (12), p.6484-6494

2018

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A restricted-open-shell complete-basis-set model chemistry

The Journal of chemical physics, 2006-09, Vol.125 (9), p.094106-094106-16

2006

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Kinetic Modeling of API Oxidation: (2) Imipramine Stress Testing

Molecular pharmaceutics, 2022-05, Vol.19 (5), p.1526-1539

2022

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Kinetic Modeling of API Oxidation: (1) The AIBN/H2O/CH3OH Radical “Soup”

Molecular pharmaceutics, 2021-08, Vol.18 (8), p.3037-3049

2021

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Identifying Conformational Isomers of Organic Molecules in Solution via Unsupervised Clustering

Journal of chemical information and modeling, 2021-05, Vol.61 (5), p.2263-2273

2021

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Solvation of the Glycyl Radical

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2018-09, Vol.122 (36), p.7212-7217

2018

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Crystal structures of anhydrous and hydrated ceftibuten

Acta crystallographica. Section E, Crystallographic communications, 2022-04, Vol.78 (Pt 4), p.381-384

2022

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Drug–Excipient Interactions in the Solid State: The Role of Different Stress Factors

Molecular pharmaceutics, 2017-12, Vol.14 (12), p.4560-4571

2017

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Molecular Investigation of the Mechanism of Non-Enzymatic Hydrolysis of Proteins and the Predictive Algorithm for Susceptibility

Biochemistry (Easton), 2016-06, Vol.55 (23), p.3315-3328

2016

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Mechanistic Insights into Radical-Mediated Oxidation of Tryptophan from ab Initio Quantum Chemistry Calculations and QM/MM Molecular Dynamics Simulations

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2016-05, Vol.120 (18), p.2926-2939

2016

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Templated Nucleation of Acetaminophen on Spherical Excipient Agglomerates

Langmuir, 2013-03, Vol.29 (10), p.3292-3300

2013

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Secondary Structure Assignment of Amyloid-β Peptide Using Chemical Shifts

Journal of chemical theory and computation, 2011-05, Vol.7 (5), p.1552-1563

2011

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Reactions of Benzene and 3‑Methylpyrrole with the •OH and •OOH Radicals: An Assessment of Contemporary Density Functional Theory Methods

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2014-04, Vol.118 (14), p.2667-2682

2014

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Leveraging Language Model Multitasking To Predict C–H Borylation Selectivity

Journal of chemical information and modeling, 2024-05, Vol.64 (10), p.4286-4297

2024

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Insights and Challenges in Correcting Force Field Based Solvation Free Energies Using a Neural Network Potential

The journal of physical chemistry. B, 2024-07, Vol.128 (28), p.6693-6703

2024

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Bond Dissociation Energies and Radical Stabilization Energies Associated with Model Peptide-Backbone Radicals

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2005-07, Vol.109 (28), p.6318-6325

2005

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Assessment of machine learning approaches for predicting the crystallization propensity of active pharmaceutical ingredients

CrystEngComm, 2019, Vol.21 (8), p.1215-1223

2019

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Solvent Dynamics and Thermodynamics at the Crystal–Solution Interface of Ibuprofen

Crystal growth & design, 2019-11, Vol.19 (11), p.6534-6541

2019

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Modelling nucleation from solution with the string method in the osmotic ensemble

Molecular physics, 2018-11, Vol.116 (21-22), p.2998-3007

2018

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Prediction of the Relative Free Energies of Drug Polymorphs above Zero Kelvin

Crystal growth & design, 2020-08, Vol.20 (8), p.5211-5224

2020

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Understanding Polymorph Selection of Sulfamerazine in Solution

Crystal growth & design, 2019-12, Vol.19 (12), p.6925-6934

2019

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Bond Dissociation Energies and Radical Stabilization Energies: An Assessment of Contemporary Theoretical Procedures

Harnessing Cloud Architecture for Crystal Structure Prediction Calculations

Binary isobaric phase diagrams of stearyl alcohol-poloxamer 407 formulations in the molten and solid state

Investigating the Role of Solvent in the Formation of Vacancies on Ibuprofen Crystal Facets

Dynamics and Thermodynamics of Ibuprofen Conformational Isomerism at the Crystal/Solution Interface

A restricted-open-shell complete-basis-set model chemistry

Kinetic Modeling of API Oxidation: (2) Imipramine Stress Testing

Kinetic Modeling of API Oxidation: (1) The AIBN/H2O/CH3OH Radical “Soup”

Identifying Conformational Isomers of Organic Molecules in Solution via Unsupervised Clustering

Solvation of the Glycyl Radical

Crystal structures of anhydrous and hydrated ceftibuten

Drug–Excipient Interactions in the Solid State: The Role of Different Stress Factors

Molecular Investigation of the Mechanism of Non-Enzymatic Hydrolysis of Proteins and the Predictive Algorithm for Susceptibility

Mechanistic Insights into Radical-Mediated Oxidation of Tryptophan from ab Initio Quantum Chemistry Calculations and QM/MM Molecular Dynamics Simulations

Templated Nucleation of Acetaminophen on Spherical Excipient Agglomerates

Secondary Structure Assignment of Amyloid-β Peptide Using Chemical Shifts

Reactions of Benzene and 3‑Methylpyrrole with the •OH and •OOH Radicals: An Assessment of Contemporary Density Functional Theory Methods

Leveraging Language Model Multitasking To Predict C–H Borylation Selectivity

Insights and Challenges in Correcting Force Field Based Solvation Free Energies Using a Neural Network Potential

Bond Dissociation Energies and Radical Stabilization Energies Associated with Model Peptide-Backbone Radicals

Assessment of machine learning approaches for predicting the crystallization propensity of active pharmaceutical ingredients

Solvent Dynamics and Thermodynamics at the Crystal–Solution Interface of Ibuprofen

Modelling nucleation from solution with the string method in the osmotic ensemble

Prediction of the Relative Free Energies of Drug Polymorphs above Zero Kelvin

Understanding Polymorph Selection of Sulfamerazine in Solution

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