Chandler Greenwell

发表

Inaccurate Conformational Energies Still Hinder Crystal Structure Prediction in Flexible Organic Molecules

G. Beran, Chandler Greenwell, 2020, Crystal Growth & Design.

Virtual coformer screening by a combined machine learning and physics-based approach

Yuriy A. Abramov, Xuetao Liu, Jiuchuang Yuan, 2021, CrystEngComm.

Overcoming the difficulties of predicting conformational polymorph energetics in molecular crystals via correlated wavefunction methods† †Electronic supplementary information (ESI) available: Additional computational details, tables of energies, analysis of model convergence, & optimized crystal str

G. Beran, Peiyu Zhang, Guangxu Sun, 2020, Chemical science.

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

G. Beran, Chandler Greenwell, 2021 .

Absolute Configuration Determination of Chiral API Molecules by MicroED Analysis of Cocrystal Powders Formed Based on Cocrystal Propensity Prediction Calculations.

Jiuchuang Yuan, Sivakumar Sekharan, Harsh S. Shah, 2023, Chemistry.

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

Gregory J O Beran, Jan Řezáč, Chandler Greenwell, 2018, Journal of chemical theory and computation.

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

Pablo A Unzueta, G. Beran, Chandler Greenwell, 2021, Journal of chemical theory and computation.

Effect of Polymer Additives on the Crystal Habit of Metformin HCl

Michael A. Bellucci, J. Brandenburg, Liwen Fang, 2023, Small methods.

Cocrystal Synthesis through Crystal Structure Prediction.

Alfred Y. Lee, Sivakumar Sekharan, Y. Abramov, 2023, Molecular pharmaceutics.

How many more polymorphs of ROY remain undiscovered

C. Adjiman, C. Pantelides, G. Beran, 2021, Chemical science.

Improved Description of Intra- and Intermolecular Interactions through Dispersion-Corrected Second-Order Møller-Plesset Perturbation Theory.

G. Beran, J. Řezáč, Chandler Greenwell, 2023, Accounts of chemical research.

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

G. Beran, S. E. Wright, A. Cruz-Cabeza, 2022, The Journal of chemical physics.