LCC - Centre de Ressources Documentaires

Titre de série : |
Topics in Current Chemistry |
Titre : |
Vol.345 : Prediction and calculation of crystal structures: Methods and applications |
Type de document : |
texte imprimé |
Auteurs : |
Sule Atahan-Evrenk, Éditeur scientifique ; Alan Aspuru-Guzik, Éditeur scientifique |
Editeur : |
Berlin, Heidelberg : Springer |
Année de publication : |
2014 |
Collection : |
Topics in Current Chemistry, ISSN 0340-1022 num. 345  |
Importance : |
viii, 294 p. |
Format : |
24 cm |
ISBN/ISSN/EAN : |
978-3-319-05773-6 |
Langues : |
Anglais (eng) |
Note de contenu : |
"* Dispersion corrected hartree–fock and density functional theory for organic crystal structure prediction
* General computational algorithms for ab initio crystal structure prediction for organic molecules
* Accurate and robust molecular crystal modeling using fragment-based electronic structure methods
* Prediction and theoretical characterization of p-type organic semiconductor crystals for field-effect transistor applications
* Data mining approaches to high-throughput crystal structure and compound prediction
* Structure and stability prediction of compounds with evolutionary algorithms
* Crystal structure prediction and its application in earth and materials sciences
* Large-scale generation and screening of hypothetical metal-organic frameworks for applications in gas storage and separations." |
Cote : |
EXCLU (SdL) |
Num_Inv : |
3273 |
Topics in Current Chemistry. Vol.345 : Prediction and calculation of crystal structures: Methods and applications [texte imprimé] / Sule Atahan-Evrenk, Éditeur scientifique ; Alan Aspuru-Guzik, Éditeur scientifique . - Berlin, Heidelberg : Springer, 2014 . - viii, 294 p. ; 24 cm. - ( Topics in Current Chemistry, ISSN 0340-1022; 345) . ISBN : 978-3-319-05773-6 Langues : Anglais ( eng)
Note de contenu : |
"* Dispersion corrected hartree–fock and density functional theory for organic crystal structure prediction
* General computational algorithms for ab initio crystal structure prediction for organic molecules
* Accurate and robust molecular crystal modeling using fragment-based electronic structure methods
* Prediction and theoretical characterization of p-type organic semiconductor crystals for field-effect transistor applications
* Data mining approaches to high-throughput crystal structure and compound prediction
* Structure and stability prediction of compounds with evolutionary algorithms
* Crystal structure prediction and its application in earth and materials sciences
* Large-scale generation and screening of hypothetical metal-organic frameworks for applications in gas storage and separations." |
Cote : |
EXCLU (SdL) |
Num_Inv : |
3273 |
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