An optimized intermolecular force field for hydrogen-bonded organic molecular crystals using atomic multipole electrostatics
出版年份 2016 全文链接
标题
An optimized intermolecular force field for hydrogen-bonded organic molecular crystals using atomic multipole electrostatics
作者
关键词
-
出版物
Acta Crystallographica Section B-Structural Science Crystal Engineering and Materials
Volume 72, Issue 4, Pages 477-487
出版商
International Union of Crystallography (IUCr)
发表日期
2016-07-16
DOI
10.1107/s2052520616007708
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。- Static and lattice vibrational energy differences between polymorphs
- (2015) Jonas Nyman et al. CRYSTENGCOMM
- 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
- Benchmarking Quantum Chemical Methods for the Calculation of Molecular Dipole Moments and Polarizabilities
- (2014) A. Leif Hickey et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Predicted crystal energy landscapes of porous organic cages
- (2014) Edward O. Pyzer-Knapp et al. Chemical Science
- Which conformations make stable crystal structures? Mapping crystalline molecular geometries to the conformational energy landscape
- (2014) Hugh P. G. Thompson et al. Chemical Science
- Conformational Polymorphism
- (2013) Aurora J. Cruz-Cabeza et al. CHEMICAL REVIEWS
- Predicting crystal structures of organic compounds
- (2013) Sarah L. Price CHEMICAL SOCIETY 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
- Equilibrium structure and dynamics of organic crystals by Monte Carlo simulation: critical assessment of force fields and comparison with static packing analysis
- (2013) Angelo Gavezzotti NEW JOURNAL OF CHEMISTRY
- Powder crystallography of pharmaceutical materials by combined crystal structure prediction and solid-state 1H NMR spectroscopy
- (2013) Maria Baias et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- The polymorphs of ROY: application of a systematic crystal structure prediction technique
- (2012) Manolis Vasileiadis et al. ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE
- A benchmark for non-covalent interactions in solids
- (2012) A. Otero-de-la-Roza et al. JOURNAL OF CHEMICAL PHYSICS
- First-Principles Calculation of the Intrinsic Aqueous Solubility of Crystalline Druglike Molecules
- (2012) David S. Palmer et al. Journal of Chemical Theory and Computation
- Towards crystal structure prediction of complex organic compounds – a report on the fifth blind test
- (2011) David A. Bardwell et al. ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE
- Successful prediction of a model pharmaceutical in the fifth blind test of crystal structure prediction
- (2011) Andrei V. Kazantsev et al. INTERNATIONAL JOURNAL OF PHARMACEUTICS
- Application of London-type dispersion corrections to the solid-state density functional theory simulation of the terahertz spectra of crystalline pharmaceuticals
- (2011) Matthew D. King et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Substitutional and orientational disorder in organic crystals: a symmetry-adapted ensemble model
- (2011) Matthew Habgood et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Current approaches to predicting molecular organic crystal structures
- (2011) Graeme M. Day Crystallography Reviews
- Modelling organic crystal structures using distributed multipole and polarizability-based model intermolecular potentials
- (2010) Sarah L. Price et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- A study into the effect of subtle structural details and disorder on the terahertz spectrum of crystalline benzoic acid
- (2010) Ruoyu Li et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Significant progress in predicting the crystal structures of small organic molecules – a report on the fourth blind test
- (2009) Graeme M. Day et al. ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE
- Improving Mechanical Properties of Crystalline Solids by Cocrystal Formation: New Compressible Forms of Paracetamol
- (2009) Shyam Karki et al. ADVANCED MATERIALS
- Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data
- (2009) Alexandre Tkatchenko et al. PHYSICAL REVIEW LETTERS
- Molecular Polarization Effects on the Relative Energies of the Real and Putative Crystal Structures of Valine
- (2008) Timothy G. Cooper et al. Journal of Chemical Theory and Computation
- Predicting Intrinsic Aqueous Solubility by a Thermodynamic Cycle
- (2008) David S. Palmer et al. MOLECULAR PHARMACEUTICS
Find the ideal target journal for your manuscript
Explore over 38,000 international journals covering a vast array of academic fields.
SearchAsk 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