Related references
Note: Only part of the references are listed.Accurate force fields and methods for modelling organic molecular crystals at finite temperatures
Jonas Nyman et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2016)
Predicting finite-temperature properties of crystalline carbon dioxide from first principles with quantitative accuracy
Yonaton N. Heit et al.
CHEMICAL SCIENCE (2016)
How important is thermal expansion for predicting molecular crystal structures and thermochemistry at finite temperatures?
Yonaton N. Heit et al.
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS (2016)
An optimized intermolecular force field for hydrogen-bonded organic molecular crystals using atomic multipole electrostatics
Edward O. Pyzer-Knapp et al.
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS (2016)
Report on the sixth blind test of organic crystal structure prediction methods
Anthony M. Reilly et al.
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS (2016)
Disappearing Polymorphs Revisited
Dejan-Kresimir Bucar et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2015)
Facts and fictions about polymorphism
Aurora J. Cruz-Cabeza et al.
CHEMICAL SOCIETY REVIEWS (2015)
Isoenergetic Polymorphism: The Puzzle of Tolazamide as a Case Study
Elena V. Boldyreva et al.
CHEMISTRY-A EUROPEAN JOURNAL (2015)
Static and lattice vibrational energy differences between polymorphs
Jonas Nyman et al.
CRYSTENGCOMM (2015)
Crystallographic and Pressure-Temperature State Diagram Approach for the Phase Behavior and Polymorphism Study of Glutaric Acid
Philippe Espeau et al.
CRYSTAL GROWTH & DESIGN (2013)
Thermal Expansion in Alkane Diacids-Another Property Showing Alternation in an Odd-Even Series
Suman Bhattacharya et al.
CRYSTAL GROWTH & DESIGN (2013)
Capturing the Crystal: Prediction of Enthalpy of Sublimation, Crystal Lattice Energy, and Melting Points of Organic Compounds
Maryam Salahinejad et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2013)
A benchmark for non-covalent interactions in solids
A. Otero-de-la-Roza et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Practical quantum mechanics-based fragment methods for predicting molecular crystal properties
Shuhao Wen et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2012)
Polymorphs of anhydrous theophylline: stable form IV consists of dimer pairs and metastable form I consists of hydrogen-bonded chains
Dikshitkumar Khamar et al.
ACTA CRYSTALLOGRAPHICA SECTION C-STRUCTURAL CHEMISTRY (2011)
Effect of the Damping Function in Dispersion Corrected Density Functional Theory
Stefan Grimme et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2011)
Dynamics of the intermolecular hydrogen bonds in the polymorphs of paracetamol in relation to crystal packing and conformational transitions: a variable-temperature polarized Raman spectroscopy study
Boris A. Kolesov et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)
CurlySMILES: a chemical language to customize and annotate encodings of molecular and nanodevice structures
Axel Drefahl
JOURNAL OF CHEMINFORMATICS (2011)
Pressure-cooking of explosives-the crystal structure of epsilon-RDX as determined by X-ray and neutron diffraction
David I. A. Millar et al.
CHEMICAL COMMUNICATIONS (2010)
Solid State Forms of Theophylline: Presenting a New Anhydrous Polymorph
Linda Seton et al.
CRYSTAL GROWTH & DESIGN (2010)
Pyrazinamide Polymorphs: Relative Stability and Vibrational Spectroscopy
Suryanarayan Cherukuvada et al.
CRYSTAL GROWTH & DESIGN (2010)
Modelling organic crystal structures using distributed multipole and polarizability-based model intermolecular potentials
Sarah L. Price et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2010)
Solvent-free preparation of co-crystals of phenazine and acridine with vanillin
Dario Braga et al.
THERMOCHIMICA ACTA (2010)
A triclinic polymorph of hexanedioic acid
Hoong-Kun Fun et al.
ACTA CRYSTALLOGRAPHICA SECTION E-STRUCTURE REPORTS ONLINE (2009)
Crystal structure determination of the elusive paracetamol Form III
Marc-Antoine Perrin et al.
CHEMICAL COMMUNICATIONS (2009)
A major advance in crystal structure prediction
Marcus A. Neumann et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2008)
Tormat:: a program for the automated structural alignment of molecular conformations
Ze F. Weng et al.
JOURNAL OF APPLIED CRYSTALLOGRAPHY (2008)
Molecular Polarization Effects on the Relative Energies of the Real and Putative Crystal Structures of Valine
Timothy G. Cooper et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2008)
The thermal stability of lattice-energy minima of 5-fluorouracil: Metadynamics as an aid to polymorph prediction
Panagiotis G. Karamertzanis et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2008)
Transitiometric analysis of solid II/solid I transition in anhydrous theophylline
Bernard Legendre et al.
INTERNATIONAL JOURNAL OF PHARMACEUTICS (2007)
Polymorphisms and patent, market, and legal battles: Cefdinir case study
Walter Cabri et al.
ORGANIC PROCESS RESEARCH & DEVELOPMENT (2007)
Order-disorder transition in monoclinic sulfur: a precise structural study by high-resolution neutron powder diffraction
W. I. F. David et al.
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE (2006)
Competing hydrogen-bonding patterns and phase transitions of 1,2-diaminoethane at varied temperature and pressure
Armand Budzianowski et al.
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS (2006)
Searching the Cambridge Structural Database for the 'best' representative of each unique polymorph
Jacco van de Streek
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS (2006)
Interactions in polymorphic crystals of m-nitrophenol as studied by variable-temperature X-ray diffraction and quantum chemical calculations
G Wojcik et al.
CRYSTAL GROWTH & DESIGN (2006)
Characterization of crystalline phase-transformations in theophylline by time-domain terahertz spectroscopy
P. C. Upadhya et al.
SPECTROSCOPY LETTERS (2006)
On the mechanism of some first-order enantiotropic solid-state phase transitions: from Simon through Ubbelohde to Mnyukh
Frank H. Herbstein
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS (2006)
Polymorphism of paracetamol:: Relative stabilities of the monoclinic and orthorhombic phases inferred from topological pressure-temperature and temperature-volume phase diagrams
P Espeau et al.
JOURNAL OF PHARMACEUTICAL SCIENCES (2005)
Simulation of structural phase transitions by metadynamics
R Martonak et al.
ZEITSCHRIFT FUR KRISTALLOGRAPHIE (2005)
Characterization of polymorphic solid-state changes using variable temperature X-ray powder diffraction
M Karjalainen et al.
JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS (2005)
Polymorphism in generic drug product development
DA Snider et al.
ADVANCED DRUG DELIVERY REVIEWS (2004)
Dynamics in crystals of rigid organic molecules: contrasting the phonon frequencies calculated by molecular dynamics with harmonic lattice dynamics for finidazole and 5-azauracil
AE Gray et al.
MOLECULAR PHYSICS (2004)
A nonempirical anisotropic atom-atom model potential for chlorobenzene crystals
GM Day et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2003)
Atomistic calculations of phonon frequencies and thermodynamic quantities for crystals of rigid organic molecules
GM Day et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2003)
Identification of polymorphs of pentacene
CC Mattheus et al.
SYNTHETIC METALS (2003)
Polymorphism in 2-4-6 trinitrotoluene
RM Vrcelj et al.
CRYSTAL GROWTH & DESIGN (2003)
New developments in the polarizable continuum model for quantum mechanical and classical calculations on molecules in solution
M Cossi et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
The Cambridge Structural Database: a quarter of a million crystal structures and rising
FH Allen
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE (2002)
Polymorph screening: Influence of solvents on the rate of solvent-mediated polymorphic transformation
CH Gu et al.
JOURNAL OF PHARMACEUTICAL SCIENCES (2001)
The determination of the crystal structure of anhydrous theophylline by X-ray powder diffraction with a systematic search algorithm, lattice energy calculations, and 13C and 15N solid-state NMR:: A question of polymorphism in a given unit cell
EDL Smith et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2001)
Ab initio crystal structure predictions for flexible hydrogen-bonded molecules.: Part III.: Effect of lattice vibrations
BP van Eijck
JOURNAL OF COMPUTATIONAL CHEMISTRY (2001)
Ritonavir: An extraordinary example of conformational polymorphism
J Bauer et al.
PHARMACEUTICAL RESEARCH (2001)
Elastic constant calculations for molecular organic crystals
GM Day et al.
CRYSTAL GROWTH & DESIGN (2001)
Variable temperature study of the crystal structure of paracetamol (p-hydroxyacetanilide), by single crystal neutron diffraction
CC Wilson
ZEITSCHRIFT FUR KRISTALLOGRAPHIE (2000)