Olanzapine crystal symmetry originates in preformed centrosymmetric solute dimers

Antagonistic cooperativity between crystal growth modifiers

(2020) Wenchuan Ma et al.   NATURE

Olanzapine form IV: discovery of a new polymorphic form enabled by computed crystal energy landscapes

(2019) Sean Askin et al.   CRYSTAL GROWTH & DESIGN

Modeling Olanzapine Solution Growth Morphologies

(2018) Yuanyuan Sun et al.   CRYSTAL GROWTH & DESIGN

Ion dissolution mechanism and kinetics at kink sites on NaCl surfaces

(2018) Mark N. Joswiak et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

BayesWHAM: A Bayesian approach for free energy estimation, reweighting, and uncertainty quantification in the weighted histogram analysis method

(2017) Andrew L. Ferguson   JOURNAL OF COMPUTATIONAL CHEMISTRY

1.14*CM1A-LBCC: Localized Bond-Charge Corrected CM1A Charges for Condensed-Phase Simulations

(2017) Leela S. Dodda et al.   JOURNAL OF PHYSICAL CHEMISTRY B

LigParGen web server: an automatic OPLS-AA parameter generator for organic ligands

(2017) Leela S. Dodda et al.   NUCLEIC ACIDS RESEARCH

Early Onset of Kinetic Roughening due to a Finite Step Width in Hematin Crystallization

(2017) Katy N. Olafson et al.   PHYSICAL REVIEW LETTERS

Molecular Mechanisms of Hematin Crystallization from Organic Solvent

(2015) Katy N. Olafson et al.   CRYSTAL GROWTH & DESIGN

Mechanisms of hematin crystallization and inhibition by the antimalarial drug chloroquine

(2015) Katy N. Olafson et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Crystallization by particle attachment in synthetic, biogenic, and geologic environments

(2015) J. J. De Yoreo et al.   SCIENCE

Relative Binding Enthalpies from Molecular Dynamics Simulations Using a Direct Method

(2014) Amitava Roy et al.   Journal of Chemical Theory and Computation

In Situ Imaging of Silicalite-1 Surface Growth Reveals the Mechanism of Crystallization

(2014) A. I. Lupulescu et al.   SCIENCE

Engineering Crystal Morphology

(2013) Preshit Dandekar et al.   Annual Review of Materials Research

Application of quantitative Raman spectroscopy for the monitoring of polymorphic transformation in crystallization processes using a good calibration practice procedure

(2013) E. Simone et al.   CHEMICAL ENGINEERING RESEARCH & DESIGN

Olanzapinium Salts, Isostructural Solvates, and Their Physicochemical Properties

(2013) Ranjit Thakuria et al.   CRYSTAL GROWTH & DESIGN

Exploring the Experimental and Computed Crystal Energy Landscape of Olanzapine

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

How Ions and Molecules Organize to Form Crystals

(2013) H. H. Teng   Elements

Using collective variables to drive molecular dynamics simulations

(2013) Giacomo Fiorin et al.   MOLECULAR PHYSICS

Solvent effects of the structures of prenucleation aggregates of carbamazepine

(2012) Christopher A. Hunter et al.   CRYSTENGCOMM

Multisite models to determine the distribution of kink sites adjacent to low-energy edges

(2012) Michael A. Lovette et al.   PHYSICAL REVIEW E

Direction-Specific Interactions Control Crystal Growth by Oriented Attachment

(2012) D. Li et al.   SCIENCE

Prediction of self-diffusion coefficient and shear viscosity of water and its binary mixtures with methanol and ethanol by molecular simulation

(2011) Gabriela Guevara-Carrion et al.   JOURNAL OF CHEMICAL PHYSICS

Force Field Benchmark of Organic Liquids: Density, Enthalpy of Vaporization, Heat Capacities, Surface Tension, Isothermal Compressibility, Volumetric Expansion Coefficient, and Dielectric Constant

(2011) Carl Caleman et al.   Journal of Chemical Theory and Computation

Determining equilibrium constants for dimerization reactions from molecular dynamics simulations

(2011) Djurre H. De Jong et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Umbrella sampling

(2011) Johannes Kästner   Wiley Interdisciplinary Reviews-Computational Molecular Science

PLUMED: A portable plugin for free-energy calculations with molecular dynamics

(2009) Massimiliano Bonomi et al.   COMPUTER PHYSICS COMMUNICATIONS

Raman and ATR FTIR spectroscopy in reactive crystallization: Simultaneous monitoring of solute concentration and polymorphic state of the crystals

(2009) Haiyan Qu et al.   JOURNAL OF CRYSTAL GROWTH

Chiral and Achiral Mechanisms of Regulation of Calcite Crystallization

(2008) Mihoko Maruyama et al.   CRYSTAL GROWTH & DESIGN