Pre-Nucleation Clusters Predict Crystal Structures in Models of Chiral Molecules

Heterogeneous interactions promote crystallization and spontaneous resolution of chiral molecules

(2020) John Carpenter et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

(2020) Mingjun Yang et al.   CRYSTAL GROWTH & DESIGN

Statistical Mechanical Approximations to More Efficiently Determine Polymorph Free Energy Differences for Small Organic Molecules

(2020) Nathan S. Abraham et al.   Journal of Chemical Theory and Computation

Multifidelity Statistical Machine Learning for Molecular Crystal Structure Prediction

(2020) Olga Egorova et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Olanzapine crystal symmetry originates in preformed centrosymmetric solute dimers

(2020) Monika Warzecha et al.   Nature Chemistry

A deltamethrin crystal polymorph for more effective malaria control

(2020) Jingxiang Yang et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Open questions in organic crystal polymorphism

(2020) Aurora J. Cruz-Cabeza et al.   Communications Chemistry

Reliable and practical computational description of molecular crystal polymorphs

(2019) Johannes Hoja et al.   Science Advances

Machine-Learned Fragment-Based Energies for Crystal Structure Prediction

(2019) David McDonagh et al.   Journal of Chemical Theory and Computation

Inverse Correlation between Lethality and Thermodynamic Stability of Contact Insecticide Polymorphs

(2019) Jingxiang Yang et al.   CRYSTAL GROWTH & DESIGN

Boosting Performance and Safety of Energetic Materials by Polymorphic Transition

(2019) Jie Tang et al.   CRYSTAL GROWTH & DESIGN

Effects of Solution Conditions on Polymorph Development in 2,4,6-Trinitrotoluene

(2019) Nadia S. Fondren et al.   CRYSTAL GROWTH & DESIGN

Manipulating Solid Forms of Contact Insecticides for Infectious Disease Prevention

(2019) Xiaolong Zhu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

1,2,4‐Oxadiazole‐Bridged Polynitropyrazole Energetic Materials with Enhanced Thermal Stability and Low Sensitivity

(2019) Tingou Yan et al.   ChemPlusChem

How many Ritonavir cases are there still out there?

(2018) Marcus Neumann et al.   FARADAY DISCUSSIONS

How many Ritonavir cases are there still out there?

(2018) Marcus Neumann et al.   FARADAY DISCUSSIONS

5,6-Di(2-fluoro-2,2-dinitroethoxy)furazano[3,4-b]pyrazine: a high performance melt-cast energetic material and its polycrystalline properties

(2017) Qing Ma et al.   RSC Advances

Crystal Nucleation in Liquids: Open Questions and Future Challenges in Molecular Dynamics Simulations

(2016) Gabriele C. Sosso et al.   CHEMICAL REVIEWS

Pathways to self-organization: Crystallization via nucleation and growth

(2016) S. Jungblut et al.   EUROPEAN PHYSICAL JOURNAL E

Crystal structure prediction: are we there yet?

(2016) Aurora J. Cruz-Cabeza   Acta Crystallographica Section B-Structural Science Crystal Engineering and Materials

Report on the sixth blind test of organic crystal structure prediction methods

(2016) Anthony M. Reilly et al.   Acta Crystallographica Section B-Structural Science Crystal Engineering and Materials

Strong scaling of general-purpose molecular dynamics simulations on GPUs

(2015) Jens Glaser et al.   COMPUTER PHYSICS COMMUNICATIONS

Crystal nucleation from solutions – transition states, rate determining steps and complexity

(2015) Roger J. Davey et al.   FARADAY DISCUSSIONS

Crystal nucleation from solutions – transition states, rate determining steps and complexity

(2015) Roger J. Davey et al.   FARADAY DISCUSSIONS

Pre-nucleation clusters as solute precursors in crystallisation

(2014) Denis Gebauer et al.   CHEMICAL SOCIETY REVIEWS

Revealing the Roles of Desolvation and Molecular Self-Assembly in Crystal Nucleation from Solution: Benzoic and p-Aminobenzoic Acids

(2014) R. A. Sullivan et al.   CRYSTAL GROWTH & DESIGN

Nucleation of Organic Crystals-A Molecular Perspective

(2013) Roger J. Davey et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Isonicotinamide self-association: the link between solvent and polymorph nucleation

(2012) Samir A. Kulkarni et al.   CHEMICAL COMMUNICATIONS

Solvent effects of the structures of prenucleation aggregates of carbamazepine

(2012) Christopher A. Hunter et al.   CRYSTENGCOMM

Amino acids form prenucleation clusters: ESI-MS as a fast detection method in comparison to analytical ultracentrifugation

(2012) Matthias Kellermeier et al.   FARADAY DISCUSSIONS

Capturing the Crystal: Prediction of Enthalpy of Sublimation, Crystal Lattice Energy, and Melting Points of Organic Compounds

(2012) Maryam Salahinejad et al.   Journal of Chemical Information and Modeling

Prenucleation clusters and non-classical nucleation

(2011) Denis Gebauer et al.   Nano Today

Crystal Polymorphism in Chemical Process Development

(2011) Alfred Y. Lee et al.   Annual Review of Chemical and Biomolecular Engineering

The Relationship between Solution Structure and Crystal Nucleation: A Neutron Scattering Study of Supersaturated Methanolic Solutions of Benzoic Acid

(2010) R. C. Burton et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Cocrystallization: A Solution Chemistry Perspective and the Case of Benzophenone and Diphenylamine

(2009) K. Chadwick et al.   CRYSTAL GROWTH & DESIGN

Visualization and analysis of atomistic simulation data with OVITO–the Open Visualization Tool

(2009) Alexander Stukowski   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Polymorphic Perversity: Crystal Structures with Many Symmetry-Independent Molecules in the Unit Cell†

(2008) J. Bernstein et al.   CRYSTAL GROWTH & DESIGN

General purpose molecular dynamics simulations fully implemented on graphics processing units

(2008) Joshua A. Anderson et al.   JOURNAL OF COMPUTATIONAL PHYSICS

Clustering of Glycine Molecules in Aqueous Solution Studied by Molecular Dynamics Simulation

(2008) Said Hamad et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Computational Study of Solvent Effects on the Molecular Self-Assembly of Tetrolic Acid in Solution and Implications for the Polymorph Formed from Crystallization

(2008) Jie Chen et al.   JOURNAL OF PHYSICAL CHEMISTRY B