Control and prediction of the organic solid state: a challenge to theory and experiment
出版年份 2018 全文链接
标题
Control and prediction of the organic solid state: a challenge to theory and experiment
作者
关键词
-
出版物
PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES
Volume 474, Issue 2217, Pages 20180351
出版商
The Royal Society
发表日期
2018-09-19
DOI
10.1098/rspa.2018.0351
参考文献
相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。- Modeling Olanzapine Solution Growth Morphologies
- (2018) Yuanyuan Sun et al. CRYSTAL GROWTH & DESIGN
- Crystal structure prediction is changing from basic science to applied technology
- (2018) Jonas Nyman et al. FARADAY DISCUSSIONS
- Observations of the birth of crystals
- (2018) Robert G. Alberstein et al. NATURE
- Ab initio prediction of the polymorph phase diagram for crystalline methanol
- (2018) Ctirad Červinka et al. Chemical Science
- Crystal structure prediction is changing from basic science to applied technology
- (2018) Jonas Nyman et al. FARADAY DISCUSSIONS
- From dimers to the solid-state: Distributed intermolecular force-fields for pyridine
- (2017) Alexander A. Aina et al. JOURNAL OF CHEMICAL PHYSICS
- Thermal Expansion of Carbamazepine: Systematic Crystallographic Measurements Challenge Quantum Chemical Calculations
- (2017) Jan Gerit Brandenburg et al. Journal of Physical Chemistry Letters
- Functional materials discovery using energy–structure–function maps
- (2017) Angeles Pulido et al. NATURE
- Pre-critical fluctuations and what they disclose about heterogeneous crystal nucleation
- (2017) Martin Fitzner et al. Nature Communications
- Isomorphous template induced crystallisation: a robust method for the targeted crystallisation of computationally predicted metastable polymorphs
- (2016) Vijay K. Srirambhatla et al. CHEMICAL COMMUNICATIONS
- Can computed crystal energy landscapes help understand pharmaceutical solids?
- (2016) Sarah L. Price et al. CHEMICAL COMMUNICATIONS
- Combining solid-state NMR spectroscopy with first-principles calculations – a guide to NMR crystallography
- (2016) Sharon E. Ashbrook et al. CHEMICAL COMMUNICATIONS
- Modeling Polymorphic Molecular Crystals with Electronic Structure Theory
- (2016) Gregory J. O. Beran CHEMICAL REVIEWS
- Computational and Experimental Characterization of Five Crystal Forms of Thymine: Packing Polymorphism, Polytypism/Disorder, and Stoichiometric 0.8-Hydrate
- (2016) Doris E. Braun et al. CRYSTAL GROWTH & DESIGN
- 4-Aminoquinaldine monohydrate polymorphism: prediction and impurity aided discovery of a difficult to access stable form
- (2016) Doris E. Braun et al. CRYSTENGCOMM
- The potential of computed crystal energy landscapes to aid solid-form development
- (2016) Sarah L. Price et al. DRUG DISCOVERY TODAY
- Perils of Polymorphism: Size Matters
- (2016) Michael D. Ward ISRAEL JOURNAL OF CHEMISTRY
- Ab Initio Atom–Atom Potentials Using CamCASP: Theory and Application to Many-Body Models for the Pyridine Dimer
- (2016) Alston J. Misquitta et al. Journal of Chemical Theory and Computation
- Accurate force fields and methods for modelling organic molecular crystals at finite temperatures
- (2016) Jonas Nyman et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Modelling temperature-dependent properties of polymorphic organic molecular crystals
- (2016) Jonas Nyman et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Solvation and surface effects on polymorph stabilities at the nanoscale
- (2016) A. M. Belenguer et al. Chemical Science
- How important is thermal expansion for predicting molecular crystal structures and thermochemistry at finite temperatures?
- (2016) Yonaton N. Heit et al. 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
- The Cambridge Structural Database
- (2016) Colin R. Groom et al. Acta Crystallographica Section B-Structural Science Crystal Engineering and Materials
- Disappearing Polymorphs Revisited
- (2015) Dejan-Krešimir Bučar et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- Packing Problems: High Z′ Crystal Structures and Their Relationship to Cocrystals, Inclusion Compounds, and Polymorphism
- (2015) Kirsty M. Steed et al. CHEMICAL REVIEWS
- Facts and fictions about polymorphism
- (2015) Aurora J. Cruz-Cabeza et al. CHEMICAL SOCIETY REVIEWS
- Highly Unusual Triangular Crystals of Theophylline: The Influence of Solvent on the Growth Rates of Polar Crystal Faces
- (2015) Mark D. Eddleston et al. CRYSTAL GROWTH & DESIGN
- Rotigotine: Unexpected Polymorphism with Predictable Overall Monotropic Behavior
- (2015) Ivo B. Rietveld et al. JOURNAL OF PHARMACEUTICAL SCIENCES
- Are the Crystal Structures of Enantiopure and Racemic Mandelic Acids Determined by Kinetics or Thermodynamics?
- (2015) Rebecca K. Hylton et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Analysis of the conformational profiles of fenamates shows route towards novel, higher accuracy, force-fields for pharmaceuticals
- (2015) Ogaga G. Uzoh et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Crystallization by particle attachment in synthetic, biogenic, and geologic environments
- (2015) J. J. De Yoreo et al. SCIENCE
- van der Waals dispersion interactions in molecular materials: beyond pairwise additivity
- (2015) Anthony M. Reilly et al. Chemical Science
- Combined crystal structure prediction and high-pressure crystallization in rational pharmaceutical polymorph screening
- (2015) M. A. Neumann et al. Nature Communications
- Processes To Separate Enantiomers
- (2014) Heike Lorenz et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- Contrasting Polymorphism of Related Small Molecule Drugs Correlated and Guided by the Computed Crystal Energy Landscape
- (2014) Doris E. Braun et al. CRYSTAL GROWTH & DESIGN
- A molecular picture of the problems in ensuring structural purity of tazofelone
- (2014) Louise S. Price et al. JOURNAL OF MOLECULAR STRUCTURE
- Ab initio determination of the crystalline benzene lattice energy to sub-kilojoule/mole accuracy
- (2014) J. Yang et al. SCIENCE
- Structure determination from powder data without prior indexing, using a similarity measure based on cross-correlation functions
- (2014) Stefan Habermehl et al. Acta Crystallographica Section B-Structural Science Crystal Engineering and Materials
- Predicting crystal structures of organic compounds
- (2013) Sarah L. Price CHEMICAL SOCIETY REVIEWS
- Exploring the Experimental and Computed Crystal Energy Landscape of Olanzapine
- (2013) Rajni M. Bhardwaj et al. CRYSTAL GROWTH & DESIGN
- The curious case of (caffeine)·(benzoic acid): how heteronuclear seeding allowed the formation of an elusive cocrystal
- (2013) Dejan-Krešimir Bučar et al. Chemical Science
- The polymorphs of ROY: application of a systematic crystal structure prediction technique
- (2012) Manolis Vasileiadis et al. ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE
- Complex Polymorphic System of Gallic Acid—Five Monohydrates, Three Anhydrates, and over 20 Solvates
- (2012) Doris E. Braun et al. CRYSTAL GROWTH & DESIGN
- Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory
- (2012) Jiří Klimeš et al. JOURNAL OF CHEMICAL PHYSICS
- Specialized Solid Form Screening Techniques
- (2012) Ann Newman ORGANIC PROCESS RESEARCH & DEVELOPMENT
- Explanation for the stacking disorder in tris(bicyclo[2.1.1]hexeno)benzene using lattice-energy minimisations
- (2012) Martin U. Schmidt et al. Zeitschrift fur Kristallographie-Crystalline Materials
- Progress in Crystal Structure Prediction
- (2011) John Kendrick et al. CHEMISTRY-A EUROPEAN JOURNAL
- Form II Caffeine: A Case Study for Confirming and Predicting Disorder in Organic Crystals
- (2011) Matthew Habgood CRYSTAL GROWTH & DESIGN
- Current approaches to predicting molecular organic crystal structures
- (2011) Graeme M. Day Crystallography Reviews
- Polymorphism in Molecular Solids: An Extraordinary System of Red, Orange, and Yellow Crystals
- (2010) Lian Yu ACCOUNTS OF CHEMICAL RESEARCH
- Spontaneous Resolution of Enantiomers by Crystallization: Insights from Computed Crystal Energy Landscapes
- (2010) Emiliana D’Oria et al. CRYSTAL GROWTH & DESIGN
- Current Status of the AMOEBA Polarizable Force Field
- (2010) Jay W. Ponder et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Modelling organic crystal structures using distributed multipole and polarizability-based model intermolecular potentials
- (2010) Sarah L. Price et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Isotopic Polymorphism in Pyridine
- (2008) Stephen Crawford et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- A first principles prediction of the crystal structure of C6Br2ClFH2
- (2008) Alston J. Misquitta et al. CHEMICAL PHYSICS LETTERS
- Predictable Disorder versus Polymorphism in the Rationalization of Structural Diversity: A Multidisciplinary Study of Eniluracil
- (2008) Royston C. B. Copley et al. CRYSTAL GROWTH & DESIGN
- Putting pressure on elusive polymorphs and solvates
- (2008) Iain D. H. Oswald et al. CRYSTENGCOMM
- The Thermal Stability of Lattice-Energy Minima of 5-Fluorouracil: Metadynamics as an Aid to Polymorph Prediction
- (2008) Panagiotis G. Karamertzanis et al. JOURNAL OF PHYSICAL CHEMISTRY B
Create your own webinar
Interested in hosting your own webinar? Check the schedule and propose your idea to the Peeref Content Team.
Create NowAsk a Question. Answer a Question.
Quickly pose questions to the entire community. Debate answers and get clarity on the most important issues facing researchers.
Get Started