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SpringerLink电子期刊(4)
GSW全文库(3)
Elsevier电子期刊(9)
ACS电子期刊(41)
在“
SpringerLink电子期刊
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1.
Topical collection of papers collected on the occasion of the XLI congress of the theoretical chemists of Latin expression (CHITEL 2015 - Torino - Italy)
作者:
Piero
Ugliengo
;
Roberto Dovesi
;
Bartolomeo Civalleri…
刊名:Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)
出版年:2017
2.
Water at hydroxyapatite surfaces: the effect of coverage and surface termination as investigated by all-electron B3LYP-D* simulations
作者:
Fabio Chiatti
;
Massimo Delle Piane
;
Piero
Ugliengo
…
关键词:
Hydroxyapatite
;
Periodic modeling
;
Biomaterial
;
Water adsorption
;
B3LYP
;
D*
;
CRYSTAL14
;
Surface properties
刊名:Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)
出版年:2016
3.
Propionic acid derivatives confined in mesoporous silica: monomers or dimers? The case of ibuprofen investigated by static and dynamic ab initio simulations
作者:
Massimo Delle Piane
;
Marta Corno
;
Piero
Ugliengo
关键词:
Mesoporous silica
;
DFT
;
Ibuprofen
;
Propionic acid derivatives
;
Drug delivery
;
AIMD
刊名:Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)
出版年:2016
4.
Ab initio quantum mechanical study of ¦Ã-AlOOH boehmite: structure and vibrational spectrum
作者:
Yves Noel
;
Raffaella Demichelis
;
Fabien Pascale
;
Piero
Ugliengo
;
Roberto Orlando and Roberto Dovesi
关键词:
Boehmite
;
Structure
;
Vibrational spectrum
;
Quantum
;
mechanical simulation
刊名:Physics and Chemistry of Minerals
出版年:2009
1
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