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Predicted crystal energy landscapes of porous organic cages

Predicted crystal energy landscapes of porous organic cages

http://www.wikidata.org/entity/Q58796529

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Reticular synthesis of porous molecular 1D nanotubes and 3D networks.Organised chaos: entropy in hybrid inorganic-organic systems and other materials Report on the sixth blind test of organic crystal structure prediction methods.Application of computational methods to the design and characterisation of porous molecular materials.Solid state forms of 4-aminoquinaldine - From void structures with and without solvent inclusion to close packing.Functional materials discovery using energy-structure-function maps.An optimized intermolecular force field for hydrogen-bonded organic molecular crystals using atomic multipole electrostatics Energy-Structure-Function Maps: Cartography for Materials Discovery.Clathrate Structure Determination by Combining Crystal Structure Prediction with Computational and Experimental 129 Xe NMR Spectroscopy.Substituent interference on supramolecular assembly in urea gelators: synthesis, structure prediction and NMR.Computational design of molecules for an all-quinone redox flow battery.Predicting solvent effects on the structure of porous organic molecules

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P2860

Predicted crystal energy landscapes of porous organic cages

http://www.wikidata.org/entity/Q58796529

description

article

@en

im Januar 2014 veröffentlichter wissenschaftlicher Artikel

@de

wetenschappelijk artikel

@nl

наукова стаття, опублікована у 2014

@uk

name

Predicted crystal energy landscapes of porous organic cages

@en

Predicted crystal energy landscapes of porous organic cages

@nl

type

label

Predicted crystal energy landscapes of porous organic cages

@en

Predicted crystal energy landscapes of porous organic cages

@nl

prefLabel

Predicted crystal energy landscapes of porous organic cages

@en

Predicted crystal energy landscapes of porous organic cages

@nl

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P1433

Chemical Science

P1476

Predicted crystal energy landscapes of porous organic cages

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P2093

Andrew I. Cooper

http://www.w3.org/2001/XMLSchema#string

Edward O. Pyzer-Knapp

http://www.w3.org/2001/XMLSchema#string

Florian Schiffmann

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Hugh P. G. Thompson

http://www.w3.org/2001/XMLSchema#string

Kim E. Jelfs

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Marc A. Little

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Samantha Y. Chong

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P2860

Avogadro: an advanced semantic chemical editor, visualization, and analysis platform

Distributed multipole analysis

Recommendations for the characterization of porous solids (Technical Report)

Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases.

A major advance in crystal structure prediction.

Significant progress in predicting the crystal structures of small organic molecules--a report on the fourth blind test.

Towards crystal structure prediction of complex organic compounds--a report on the fifth blind test.

In silico design of supramolecules from their precursors: odd-even effects in cage-forming reactions

Predicting inclusion behaviour and framework structures in organic crystals.

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu.

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2235-2245

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scholarly article

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10.1039/C4SC00095A

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6

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5

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2014-01-01T00:00:00Z

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general chemistry