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