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Small Atomic Orbital Basis Set First-Principles Quantum Chemical Methods for Large Molecular and Periodic Systems: A Critical Analysis of Error SourcesModelling temperature-dependent properties of polymorphic organic molecular crystals.Structure determination from powder data without prior indexing, using a similarity measure based on cross-correlation functions.Extracting Crystal Chemistry from Amorphous Carbon StructuresReport on the sixth blind test of organic crystal structure prediction methods.Crystal structure prediction from first principles.Unmasking a third polymorph of a benchmark crystal-structure-prediction compound.Crystal Structure Prediction from First Principles: The Crystal Structures of Glycine.An assembly funnel makes biomolecular complex assembly efficient.Towards crystal structure prediction of complex organic compounds--a report on the fifth blind test.Polymorphism in phenobarbital: discovery of a new polymorph and crystal structure of elusive form V.In-situ monitoring of the formation of crystalline solids.A perspective on synthetic and solid-form enablement of inhalation candidates.Disappearing polymorphs revisited.van der Waals dispersion interactions in molecular materials: beyond pairwise additivity.Does Z' equal 1 or 2? Enhanced powder NMR crystallography verification of a disordered room temperature crystal structure of a p38 inhibitor for chronic obstructive pulmonary disease.Predicting polymeric crystal structures by evolutionary algorithms.Application of computational methods to the design and characterisation of porous molecular materials.Generation of crystal structures using known crystal structures as analogues.Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory.Organometallic reactivity: the role of metal-ligand bond energies from a computational perspective.Structure prediction, disorder and dynamics in a DMSO solvate of carbamazepine.The contribution of computational studies to organometallic catalysis: descriptors, mechanisms and models.CCSD(T)/CBS fragment-based calculations of lattice energy of molecular crystals.Crystal landscape in the orcinol:4,4'-bipyridine system: synthon modularity, polymorphism and transferability of multipole charge density parameters.Crystal structure prediction of flexible molecules using parallel genetic algorithms with a standard force field.Combined crystal structure prediction and high-pressure crystallization in rational pharmaceutical polymorph screening.Two- and three-body interatomic dispersion energy contributions to binding in molecules and solids.Sixth blind test of organic crystal-structure prediction methods.Correction for dispersion and Coulombic interactions in molecular clusters with density functional derived methods: application to polycyclic aromatic hydrocarbon clusters.A new era for ab initio molecular crystal lattice energy prediction.Practical quantum mechanics-based fragment methods for predicting molecular crystal properties.Crystallization force--a density functional theory concept for revealing intermolecular interactions and molecular packing in organic crystals.Many-body dispersion interactions in molecular crystal polymorphism.Modeling the interplay of inter- and intramolecular hydrogen bonding in conformational polymorphs.A benchmark for non-covalent interactions in solids.Prediction of organic molecular crystal geometries from MP2-level fragment quantum mechanical/molecular mechanical calculations.Energy-Structure-Function Maps: Cartography for Materials Discovery.An intrinsic representation of atomic structure: From clusters to periodic systems.Empirical van der Waals corrections to solid-state density functional theory: Iodine and phosphorous containing molecular crystals.
P2860
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P2860
description
2008 nî lūn-bûn
@nan
2008 թուականի Յունուարին հրատարակուած գիտական յօդուած
@hyw
2008 թվականի հունվարին հրատարակված գիտական հոդված
@hy
2008年の論文
@ja
2008年論文
@yue
2008年論文
@zh-hant
2008年論文
@zh-hk
2008年論文
@zh-mo
2008年論文
@zh-tw
2008年论文
@wuu
name
A major advance in crystal structure prediction.
@ast
A major advance in crystal structure prediction.
@en
A major advance in crystal structure prediction.
@nl
type
label
A major advance in crystal structure prediction.
@ast
A major advance in crystal structure prediction.
@en
A major advance in crystal structure prediction.
@nl
prefLabel
A major advance in crystal structure prediction.
@ast
A major advance in crystal structure prediction.
@en
A major advance in crystal structure prediction.
@nl
P356
P1476
A major advance in crystal structure prediction.
@en
P2093
Frank J J Leusen
Marcus A Neumann
P304
P356
10.1002/ANIE.200704247
P407
P577
2008-01-01T00:00:00Z