Zobrazeno 1 - 10
of 21
pro vyhledávání: '"Eduardo Schiavo"'
Autor:
Ana B. Muñoz-García, Laura Caputo, Eduardo Schiavo, Carmen Baiano, Pasqualino Maddalena, Michele Pavone
Publikováno v:
Frontiers in Chemistry, Vol 7 (2019)
Here we report the first theoretical characterization of the interface between the CuGaO2 delafossite oxide and the carboxylic (–COOH) and phosphonic acid (–PO3H2) anchoring groups. The promising use of delafossites as effective alternative to ni
Externí odkaz:
https://doaj.org/article/ac5afa6eea2440ed966dff600bedf8d3
Autor:
Alexander Gehlhaar, Eduardo Schiavo, Christoph Wölper, Yannick Schulte, Alexander A. Auer, Stephan Schulz
Publikováno v:
Dalton Transactions. 51:5016-5023
Using a combination of NMR, single crystal X-ray diffraction (sc-XRD) and quantum chemistry, the structure-directing role of London Dispersion (LD) is demonstrated for dibismuthane Bi₂Naph₂ (1). 1 shows intermolecular Bi⋯π contacts in the soli
Publikováno v:
Chemistry (Weinheim an Der Bergstrasse, Germany)
The noncovalent interactions of heavy pnictogens with π‐arenes play a fundamental role in fields like crystal engineering or catalysis. The strength of such bonds is based on an interplay between dispersion and donor/acceptor interactions, and is
Publikováno v:
Journal of computational chemistryREFERENCES. 41(22)
We present a first-principles study on the structure-property relationships in MoS2 and WS2 monolayers and their vertically stacked hetero-bilayer, with and without Sulfur vacancies, in order to dissect the electronic features behind their photocatal
Autor:
Giovanni Talarico, Federico Bella, Eduardo Schiavo, Pasqualino Maddalena, Ana B. Muñoz-García, Claudio Gerbaldi, Giuseppina Meligrana, Carmen Baiano, Michele Pavone
The recycling of CO2 back into chemicals via photo-electrochemical cells represents a viable route to mitigate the global climate crisis of current days. In this paper we focus on the copper-iron delafossite oxide, CuFeO2, which has been proven to ha
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::735e6f23c42e9c487613d734af0c263f
http://hdl.handle.net/11588/823783
http://hdl.handle.net/11588/823783
Autor:
Matteo Amati, Benedetto Bozzini, A. Brouzgou, Giovanni Brunaccini, A. Demin, Domenico Ferrero, Roberta de Carvalho Borges Garcia, Sicele Luciana Abreu Gonçalves, E. Gorbova, Luca Gregoratti, Kevin Huang, Olivier Joubert, Maya Kiskinova, Jakub Kupecki, Annie Le Gal La Salle, Arianna Massaro, Luca Mastropasqua, Tulio Matencio, Konrad Motylinski, Ana B. Muñoz-García, Michele Pavone, Eric Quarez, Francesca Rossi, Eduardo Schiavo, Kawther Thabet, P. Tsiakaras, A. Volkov, Cuijuan Zhang
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7570cfe99021771b040804358d5e22d9
https://doi.org/10.1016/b978-0-12-818285-7.00013-7
https://doi.org/10.1016/b978-0-12-818285-7.00013-7
This chapter highlights the effective use of first-principles tools for the rational design of perovskite-based transition metal oxides for application in innovative energy conversion devices such as the traditional solid oxide fuel cell (SOFC) and t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::39af5a8a714202a7fdabfa8fd512e560
https://doi.org/10.1016/b978-0-12-818285-7.00001-0
https://doi.org/10.1016/b978-0-12-818285-7.00001-0
Autor:
Carmen Baiano, Pasqualino Maddalena, Eduardo Schiavo, Michele Pavone, Ana B. Muñoz-García, Laura Caputo
Publikováno v:
Frontiers in Chemistry
Frontiers in Chemistry, Vol 7 (2019)
Frontiers in Chemistry, Vol 7 (2019)
Here we report the first theoretical characterization of the interface between the CuGaO2 delafossite oxide and the carboxylic (–COOH) and phosphonic acid (–PO3H2) anchoring groups. The promising use of delafossites as effective alternative to ni
Autor:
Orlando Crescenzi, Pasqualino Maddalena, Ana B. Muñoz-García, Eduardo Schiavo, Michele Pavone
Publikováno v:
Computational Materials Science. 169:109141
Graphene nanostructures are among the most interesting materials investigated in recent years for several different applications. Their activity towards Oxygen Reduction Reaction (ORR) has attracted a lot of attention for application in fuel cells an
Autor:
Vincenzo Barone, Michele Pavone, Maurizio Casarin, Eduardo Schiavo, Daniel Forrer, Ana B. Muñoz-García, Andrea Vittadini
Publikováno v:
Chemical physics letters
693 (2018): 28–33. doi:10.1016/j.cplett.2018.01.005
info:cnr-pdr/source/autori:Schiavo E.; Muñoz-García A.B.; Barone V.; Vittadini A.; Casarin M.; Forrer D.; Pavone, M./titolo:Tuning dispersion correction in DFT-D2 for metal-molecule interactions: A tailored reparameterization strategy for the adsorption of aromatic systems on Ag(111)/doi:10.1016%2Fj.cplett.2018.01.005/rivista:Chemical physics letters (Print)/anno:2018/pagina_da:28/pagina_a:33/intervallo_pagine:28–33/volume:693
693 (2018): 28–33. doi:10.1016/j.cplett.2018.01.005
info:cnr-pdr/source/autori:Schiavo E.; Muñoz-García A.B.; Barone V.; Vittadini A.; Casarin M.; Forrer D.; Pavone, M./titolo:Tuning dispersion correction in DFT-D2 for metal-molecule interactions: A tailored reparameterization strategy for the adsorption of aromatic systems on Ag(111)/doi:10.1016%2Fj.cplett.2018.01.005/rivista:Chemical physics letters (Print)/anno:2018/pagina_da:28/pagina_a:33/intervallo_pagine:28–33/volume:693
Common local and semi-local density functionals poorly describe the molecular physisorption on metal surfaces due to the lack of dispersion interactions. In the last decade, several correction schemes have been proposed to amend this fundamental flaw
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::26b0abfdfb39128dedcce6dc9c332fa7
http://hdl.handle.net/11577/3275218
http://hdl.handle.net/11577/3275218