AGGREGATES: Finding structures in simulation results of solutions

Two-Step Nucleation Rather than Self-Poisoning: An Unexpected Mechanism of Asymmetrical Molecular Crystal Growth

(2015) Philipp Ectors et al.   CRYSTAL GROWTH & DESIGN

Urea homogeneous nucleation mechanism is solvent dependent

(2015) Matteo Salvalaglio et al.   FARADAY DISCUSSIONS

Evaluation of the OPLS-AA Force Field for the Study of Structural and Energetic Aspects of Molecular Organic Crystals

(2015) Carlos E. S. Bernardes et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Solvent effects on the polar network of ionic liquid solutions

(2015) Carlos E S Bernardes et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Urea homogeneous nucleation mechanism is solvent dependent

(2015) Matteo Salvalaglio et al.   FARADAY DISCUSSIONS

From Molecules to Crystals: The Solvent Plays an Active Role Throughout the Nucleation Pathway of Molecular Organic Crystals

(2014) Carlos E. S. Bernardes et al.   CRYSTAL GROWTH & DESIGN

Structure and Aggregation in the 1,3-Dialkyl-imidazolium Bis(trifluoromethylsulfonyl)imide Ionic Liquid Family: 2. From Single to Double Long Alkyl Side Chains

(2014) Carlos E. S. Bernardes et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Molecular-dynamics simulations of urea nucleation from aqueous solution

(2014) Matteo Salvalaglio et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Nucleation of Organic Crystals-A Molecular Perspective

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

Exploring the Experimental and Computed Crystal Energy Landscape of Olanzapine

(2013) Rajni M. Bhardwaj et al.   CRYSTAL GROWTH & DESIGN

Polymorphism in 4′-hydroxyacetophenone: A vibrational analysis

(2013) Carlos E.S. Bernardes et al.   JOURNAL OF MOLECULAR STRUCTURE

Structure and Aggregation in the 1-Alkyl-3-Methylimidazolium Bis(trifluoromethylsulfonyl)imide Ionic Liquid Homologous Series

(2013) Karina Shimizu et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Crystallization of 4′-Hydroxyacetophenone from Water: Control of Polymorphism via Phase Diagram Studies

(2012) Carlos E. S. Bernardes et al.   CRYSTAL GROWTH & DESIGN

Polymorphism in 4′-Hydroxyacetophenone: A Molecular Dynamics Simulation Study

(2012) Carlos E. S. Bernardes et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Direct experimental observation of the aggregation of α-amino acids into 100–200 nm clusters in aqueous solution

(2012) Daniel Hagmeyer et al.   RSC Advances

Uncovering Molecular Processes in Crystal Nucleation and Growth by Using Molecular Simulation

(2011) Jamshed Anwar et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Polymorphism − A Perspective

(2011) Joel Bernstein   CRYSTAL GROWTH & DESIGN

TRAVIS - A Free Analyzer and Visualizer for Monte Carlo and Molecular Dynamics Trajectories

(2011) Martin Brehm et al.   Journal of Chemical Information and Modeling

The Structure of Aqueous Solutions of a Hydrophilic Ionic Liquid: The Full Concentration Range of 1-Ethyl-3-methylimidazolium Ethylsulfate and Water

(2011) Carlos E. S. Bernardes et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Stable prenucleation mineral clusters are liquid-like ionic polymers

(2011) Raffaella Demichelis et al.   Nature Communications

PACKMOL: A package for building initial configurations for molecular dynamics simulations

(2009) L. Martínez et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

CHARMM: The biomolecular simulation program

(2009) B. R. Brooks et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Consistent van der Waals Radii for the Whole Main Group

(2009) Manjeera Mantina et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Polymorphism in 4′-Hydroxyacetophenone: Structure and Energetics

(2008) Carlos E. S. Bernardes et al.   CRYSTAL GROWTH & DESIGN

Hirshfeld surface analysis

(2008) Mark A. Spackman et al.   CRYSTENGCOMM