Revisión sobre la síntesis de grafeno por exfoliación en fase líquida: Mecanismos, factores y técnicas

Autor: Carlos Daniel Galindo-Uribe, Patrizia Calaminici, Omar Solorza-Feria

Publikováno v: Uniciencia, Vol 36, Iss 1, Pp 1-14 (2022)

El objetivo del presente trabajo es crear un consenso acerca del método de exfoliación en fase líquida (LPE) para la producción de grafeno y, a su vez, conocer las causas y los diversos factores que afectan el rendimiento y la calidad del grafeno

Externí odkaz: https://doaj.org/article/19732a9ad171404294dc0d9f32e4fdaa

QM/MM Calculations with deMon2k

Autor: Dennis R. Salahub, Sergei Yu. Noskov, Bogdan Lev, Rui Zhang, Van Ngo, Annick Goursot, Patrizia Calaminici, Andreas M. Köster, Aurelio Alvarez-Ibarra, Daniel Mejía-Rodríguez, Jan Řezáč, Fabien Cailliez, Aurélien de la Lande

Publikováno v: Molecules, Vol 20, Iss 3, Pp 4780-4812 (2015)

The density functional code deMon2k employs a fitted density throughout (Auxiliary Density Functional Theory), which offers a great speed advantage without sacrificing necessary accuracy. Powerful Quantum Mechanical/Molecular Mechanical (QM/MM) appro

Externí odkaz: https://doaj.org/article/1d53c5b6ce0d467f975353ca8918df0b

One-Pot Graphene Supported Pt3Cu Nanoparticles—From Theory towards an Effective Molecular Oxygen Reduction Reaction Catalyst

Autor: Solorza-Feria, Carlos Daniel Galindo-Uribe, Gerald Geudtner, Patrizia Calaminici, Omar

Publikováno v: Molecules; Volume 28; Issue 13; Pages: 5072

In this work, recent research progresses in the formation of Pt3Cu nanoparticles onto the surface of graphene are described, and the obtained results are contrasted with previously published theoretical studies. To form these nanoparticles, tetrabuty

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=multidiscipl::6393284efefb6056112b54954abb8d4b

DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science

Autor: Andrew M. Teale, Trygve Helgaker, Andreas Savin, Carlo Adamo, Bálint Aradi, Alexei V. Arbuznikov, Paul W. Ayers, Evert Jan Baerends, Vincenzo Barone, Patrizia Calaminici, Eric Cancès, Emily A. Carter, Pratim Kumar Chattaraj, Henry Chermette, Ilaria Ciofini, T. Daniel Crawford, Frank De Proft, John F. Dobson, Claudia Draxl, Thomas Frauenheim, Emmanuel Fromager, Patricio Fuentealba, Laura Gagliardi, Giulia Galli, Jiali Gao, Paul Geerlings, Nikitas Gidopoulos, Peter M. W. Gill, Paola Gori-Giorgi, Andreas Görling, Tim Gould, Stefan Grimme, Oleg Gritsenko, Hans Jørgen Aagaard Jensen, Erin R. Johnson, Robert O. Jones, Martin Kaupp, Andreas M. Köster, Leeor Kronik, Anna I. Krylov, Simen Kvaal, Andre Laestadius, Mel Levy, Mathieu Lewin, Shubin Liu, Pierre-François Loos, Neepa T. Maitra, Frank Neese, John P. Perdew, Katarzyna Pernal, Pascal Pernot, Piotr Piecuch, Elisa Rebolini, Lucia Reining, Pina Romaniello, Adrienn Ruzsinszky, Dennis R. Salahub, Matthias Scheffler, Peter Schwerdtfeger, Viktor N. Staroverov, Jianwei Sun, Erik Tellgren, David J. Tozer, Samuel B. Trickey, Carsten A. Ullrich, Alberto Vela, Giovanni Vignale, Tomasz A. Wesolowski, Xin Xu, Weitao Yang

Publikováno v: Physical Chemistry Chemical Physics
Physical chemistry, chemical physics 24(47), 28700-28781 (2022). doi:10.1039/D2CP02827A
Physical chemistry chemical physics, 2022, Vol.24(47), pp.28700-28781 [Peer Reviewed Journal]
Teale, A M, Helgaker, T, Savin, A, Adamo, C, Aradi, B, Arbuznikov, A V, Ayers, P W, Baerends, E J, Barone, V, Calaminici, P, Cancès, E, Carter, E A, Chattaraj, P K, Chermette, H, Ciofini, I, Crawford, T D, De Proft, F, Dobson, J F, Draxl, C, Frauenheim, T, Fromager, E, Fuentealba, P, Gagliardi, L, Galli, G, Gao, J, Geerlings, P, Gidopoulos, N, Gill, P M W, Gori-Giorgi, P, Görling, A, Gould, T, Grimme, S, Gritsenko, O, Jensen, H J A, Johnson, E R, Jones, R O, Kaupp, M, Köster, A M, Kronik, L, Krylov, A I, Kvaal, S, Laestadius, A, Levy, M, Lewin, M, Liu, S, Loos, P F, Maitra, N T, Neese, F, Perdew, J P, Pernal, K, Pernot, P, Piecuch, P, Rebolini, E, Reining, L, Romaniello, P, Ruzsinszky, A, Salahub, D R, Scheffler, M, Schwerdtfeger, P, Staroverov, V N, Sun, J, Tellgren, E, Tozer, D J, Trickey, S B, Ullrich, C A, Vela, A, Vignale, G, Wesolowski, T A, Xu, X & Yang, W 2022, ' DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science ', Physical Chemistry Chemical Physics, vol. 24, no. 47, pp. 28700-28781 . https://doi.org/10.1039/d2cp02827a
Physical Chemistry Chemical Physics, 2022, ⟨10.1039/D2CP02827A⟩

In this paper, the history, present status, and future of density-functional theory (DFT) is informally reviewed and discussed by 70 workers in the field, including molecular scientists, materials scientists, method developers and practitioners. The

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::296d84e7ec2aabfb5c8e2a85f197cdb2
https://hdl.handle.net/21.11116/0000-000C-06E3-D21.11116/0000-000C-06E5-B

Catalytic activity trends from pure Pd nanoclusters to M@PdPt (M = Co, Ni, and Cu) core-shell nanoclusters for the oxygen reduction reaction: A first-principles analysis

Autor: Dora I. Medina, M.M. Tellez-Cruz, Patrizia Calaminici, H. Cruz-Martínez, Omar Solorza-Feria

Publikováno v: International Journal of Hydrogen Energy. 45:13738-13745

The trends of the catalytic activity toward the oxygen reaction reduction (ORR) from Pd44 nanoclusters to M6@Pd30Pt8 (M = Co, Ni, and Cu) core-shell nanoclusters was investigated using auxiliary density functional theory. The adsorption energies of O

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::154c6e7c6d8b723b2d552bd2f8e14f4a
https://doi.org/10.1016/j.ijhydene.2019.08.245