Powder diffraction and crystal structure prediction identify four new coumarin polymorphs
出版年份 2017 全文链接
标题
Powder diffraction and crystal structure prediction identify four new coumarin polymorphs
作者
关键词
-
出版物
Chemical Science
Volume 8, Issue 7, Pages 4926-4940
出版商
Royal Society of Chemistry (RSC)
发表日期
2017-05-15
DOI
10.1039/c7sc00168a
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注意：仅列出部分参考文献，下载原文获取全部文献信息。- Harmonically Assisted Methods for Computing the Free Energy of Classical Crystals by Molecular Simulation: A Comparative Study
- (2017) Sabry G. Moustafa et al. Journal of Chemical Theory and Computation
- Exchange-Hole Dipole Dispersion Model for Accurate Energy Ranking in Molecular Crystal Structure Prediction
- (2017) Sarah R. Whittleton et al. Journal of Chemical Theory and Computation
- Thermal properties of molecular crystals through dispersion-corrected quasi-harmonic ab initio calculations: the case of urea
- (2016) Alessandro Erba et al. CHEMICAL COMMUNICATIONS
- Modeling Polymorphic Molecular Crystals with Electronic Structure Theory
- (2016) Gregory J. O. Beran CHEMICAL REVIEWS
- Dispersion-Corrected Mean-Field Electronic Structure Methods
- (2016) Stefan Grimme et al. CHEMICAL REVIEWS
- Convergence Properties of Crystal Structure Prediction by Quasi-Random Sampling
- (2016) David H. Case et al. Journal of Chemical Theory and Computation
- Resorcinol Crystallization from the Melt: A New Ambient Phase and New “Riddles”
- (2016) Qiang Zhu et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Anharmonic and Quantum Fluctuations in Molecular Crystals: A First-Principles Study of the Stability of Paracetamol
- (2016) Mariana Rossi et al. PHYSICAL REVIEW LETTERS
- Materials perspective on Casimir and van der Waals interactions
- (2016) L. M. Woods et al. REVIEWS OF MODERN PHYSICS
- First-principles modeling of molecular crystals: structures and stabilities, temperature and pressure
- (2016) Johannes Hoja et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- Exploring polymorphism of benzene and naphthalene with free energy based enhanced molecular dynamics
- (2016) Elia Schneider et al. Acta Crystallographica Section B-Structural Science Crystal Engineering and Materials
- Effect of packing motifs on the energy ranking and electronic properties of putative crystal structures of tricyano-1,4-dithiino[c]-isothiazole
- (2016) Farren Curtis et al. Acta Crystallographica Section B-Structural Science Crystal Engineering and Materials
- Organic crystal polymorphism: a benchmark for dispersion-corrected mean-field electronic structure methods
- (2016) Jan Gerit Brandenburg 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
- Static and lattice vibrational energy differences between polymorphs
- (2015) Jonas Nyman et al. CRYSTENGCOMM
- Growth Actuated Bending and Twisting of Single Crystals
- (2014) Alexander G. Shtukenberg et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- Order-parameter-aided temperature-accelerated sampling for the exploration of crystal polymorphism and solid-liquid phase transitions
- (2014) Tang-Qing Yu et al. JOURNAL OF CHEMICAL PHYSICS
- Benchmarking Calculated Lattice Parameters and Energies of Molecular Crystals Using van der Waals Density Functionals
- (2014) Damien J. Carter et al. Journal of Chemical Theory and Computation
- Role of Dispersion Interactions in the Polymorphism and Entropic Stabilization of the Aspirin Crystal
- (2014) Anthony M. Reilly et al. PHYSICAL REVIEW LETTERS
- Ab initio determination of the crystalline benzene lattice energy to sub-kilojoule/mole accuracy
- (2014) J. Yang et al. SCIENCE
- Many-Body Dispersion Interactions in Molecular Crystal Polymorphism
- (2013) Noa Marom et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- Conformational Polymorphism
- (2013) Aurora J. Cruz-Cabeza et al. CHEMICAL REVIEWS
- Understanding the role of vibrations, exact exchange, and many-body van der Waals interactions in the cohesive properties of molecular crystals
- (2013) Anthony M. Reilly et al. JOURNAL OF CHEMICAL PHYSICS
- Seamless and Accurate Modeling of Organic Molecular Materials
- (2013) Anthony M. Reilly et al. Journal of Physical Chemistry Letters
- Constrained evolutionary algorithm for structure prediction of molecular crystals: methodology and applications
- (2012) Qiang Zhu et al. ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE
- New developments in evolutionary structure prediction algorithm USPEX
- (2012) Andriy O. Lyakhov et al. COMPUTER PHYSICS COMMUNICATIONS
- A benchmark for non-covalent interactions in solids
- (2012) A. Otero-de-la-Roza et al. JOURNAL OF CHEMICAL PHYSICS
- Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory
- (2012) Jiří Klimeš et al. JOURNAL OF CHEMICAL PHYSICS
- First-Principles Determination of the Structure of Magnesium Borohydride
- (2012) Xiang-Feng Zhou et al. PHYSICAL REVIEW LETTERS
- Accurate and Efficient Method for Many-Body van der Waals Interactions
- (2012) Alexandre Tkatchenko et al. PHYSICAL REVIEW LETTERS
- How Evolutionary Crystal Structure Prediction Works—and Why
- (2011) Artem R. Oganov et al. ACCOUNTS OF CHEMICAL RESEARCH
- Bernauer′s Bands
- (2011) Alexander Shtukenberg et al. CHEMPHYSCHEM
- Crystal-structure prediction of pyridine with four independent molecules
- (2011) Jacco van de Streek et al. CRYSTENGCOMM
- Temperature-Accelerated Method for Exploring Polymorphism in Molecular Crystals Based on Free Energy
- (2011) Tang-Qing Yu et al. PHYSICAL REVIEW LETTERS
- A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
- (2010) Stefan Grimme et al. JOURNAL OF CHEMICAL PHYSICS
- Modelling organic crystal structures using distributed multipole and polarizability-based model intermolecular potentials
- (2010) Sarah L. Price et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Higher-accuracy van der Waals density functional
- (2010) Kyuho Lee et al. PHYSICAL REVIEW B
- Ab initio molecular simulations with numeric atom-centered orbitals
- (2009) Volker Blum et al. COMPUTER PHYSICS COMMUNICATIONS
- Phase Behavior and Polymorphism of Organic Crystals Confined within Nanoscale Chambers
- (2009) Jeong-Myeong Ha et al. CRYSTAL GROWTH & DESIGN
- Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data
- (2009) Alexandre Tkatchenko et al. PHYSICAL REVIEW LETTERS
- Hirshfeld Surfaces Identify Inadequacies in Computations of Intermolecular Interactions in Crystals: Pentamorphic 1,8-Dihydroxyanthraquinone
- (2008) Andrew L. Rohl et al. CRYSTAL GROWTH & DESIGN
- First-principles calculations of the ferroelastic transition between rutile-type andCaCl2-typeSiO2at high pressures
- (2008) Atsushi Togo et al. PHYSICAL REVIEW B
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