Vincenzo Barone - Highlights in Theoretical Chemistry
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Published By Springer Berlin Heidelberg

9783642344619, 9783642344626
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Integrated computational approaches for spectroscopic studies of molecular systems in the gas phase and in solution: pyrimidine as a test case

2013 ◽  
pp. 319-337
Author(s):  
Malgorzata Biczysko ◽  
Julien Bloino ◽  
Giuseppe Brancato ◽  
Ivo Cacelli ◽  
Chiara Cappelli ◽  
...  
Keyword(s):  
Gas Phase ◽  
Spectroscopic Studies ◽  
Test Case ◽  
Computational Approaches ◽  
Molecular Systems

Preface to the special collection in honour of Vincenzo Barone

2012 ◽  
pp. 1-3
Author(s):  
Nino Russo ◽  
Nadia Rega ◽  
Carlo Adamo
Keyword(s):  
Special Collection

Theoretical and experimental investigation on the near-infrared and UV–vis spectral regions of a newly synthesized triarylamine electrochromic system

2012 ◽  
pp. 351-359
Author(s):  
Bruna Clara De Simone ◽  
Angelo Domenico Quartarolo ◽  
Sante Cospito ◽  
Lucia Veltri ◽  
Giuseppe Chidichimo ◽  
...  
Keyword(s):  
Experimental Investigation ◽  
Near Infrared

Effects of molecular dynamics and solvation on the electronic structure of molecular probes

2012 ◽  
pp. 339-350
Author(s):  
Pasquale Caruso ◽  
Mauro Causà ◽  
Paola Cimino ◽  
Orlando Crescenzi ◽  
Maddalena D’Amore ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Electronic Structure ◽  
Molecular Probes

Comparison of the mechanism of deamination of 5,6-dihydro-5-methylcytosine with other cytosine derivatives

2012 ◽  
pp. 307-317
Author(s):  
André Grand ◽  
Jean Cadet ◽  
Leif A. Eriksson ◽  
Vanessa Labet ◽  
Nelly L. Jorge ◽  
...  

Generalized gradient exchange functionals based on the gradient-regulated connection: a new member of the TCA family

2012 ◽  
pp. 237-243
Author(s):  
Éric Brémond ◽  
Diane Pilard ◽  
Ilaria Ciofini ◽  
Henry Chermette ◽  
Carlo Adamo ◽  
...  
Keyword(s):  
Generalized Gradient

Impact of DFT functionals on the predicted magnesium–DNA interaction: an ONIOM study

2012 ◽  
pp. 271-279
Author(s):  
José P. Cerón-Carrasco ◽  
Alberto Requena ◽  
Denis Jacquemin
Keyword(s):  
Dna Interaction

scholarly journals Adsorption of successive layers of H2 molecules on a model copper surface: performances of second- to fifth-rung exchange-correlation functionals

2012 ◽  
pp. 281-289
Author(s):  
Géraldine Cilpa ◽  
Jonathan Colin ◽  
Frédéric Labat ◽  
Carlo Adamo ◽  
Gilberte Chambaud
Keyword(s):  
Copper Surface ◽  
Exchange Correlation
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