Zobrazeno 1 - 10
of 18
pro vyhledávání: '"David Dell'Angelo"'
Publikováno v:
APL Materials, Vol 9, Iss 5, Pp 051109-051109-10 (2021)
Thermodynamics and kinetics of O2 adsorption and its impacts on structural features and conductive behavior of 2D π-stacked layered metal–organic frameworks (MOFs) are studied using periodic PBE-D3 quantum mechanical calculations. Our computed O2
Externí odkaz:
https://doaj.org/article/8e58e76fce1c4a7a9357e367271e1d9c
Autor:
Wei-Tao Peng, Dominik Brey, Samuele Giannini, David Dell’Angelo, Irene Burghardt, Jochen Blumberger
Publikováno v:
The journal of physical chemistry letters. 13(31)
Quantum dynamical simulations are essential for a molecular-level understanding of light-induced processes in optoelectronic materials, but they tend to be computationally demanding. We introduce an efficient mixed quantum-classical nonadiabatic mole
Publikováno v:
ACS Applied Materials & Interfaces. 13:25270-25279
Two-dimensional (2D) π-stacked layered metal-organic frameworks (MOFs) are permanently porous and electrically conductive materials with easily tunable crystal structures. Here, we provide an accurate examination of the correlation between structura
Publikováno v:
Physical Chemistry Chemical Physics. 23:3135-3143
Molecular dynamics simulations combined with periodic electronic structure calculations are performed to decipher structural, thermodynamical and dynamical properties of the interfaced vs. confined water adsorbed in hexagonal 1D channels of the 2D la
Autor:
Kamel Alimi, Claudio Amovilli, Felipe C.T. Antonio, Cassiano M. Aono, Jose J. Benitez, Arianna Binello, Ana Borrego-Sánchez, Sandra E. Brown, Otto V.M. Bueno, Vasily V. Buyadzhi, Norma A. Caballero-Concha, Mark E. Casida, María E. Castro Sánchez, Raissa L.G. Quintino Correa, Mauricio D. Coutinho-Neto, Giancarlo Cravotto, Renato D. da Cunha, Erica de Liandra-Salvador, Esther M.C. de Lima, Aguinaldo R. de Souza, Gabriel L.C. de Souza, Jhonathan R. de Souza, Otávio Aguiar Souza, Mateus M.Z. de Toledo, David Dell’Angelo, Franca M. Floris, Nauan F.S. Gasperin, Alexander V. Glushkov, Salvatore Guccione, Paula Homem-de-Mello, Olga Y. Khetselius, Maria G. Khrenova, Latévi M. Lawson Daku, Ekaterina S. Lokteva, Denis Magero, Liliana Mammino, Francisco J. Melendez Bustamante, Benedetta Mennucci, Penélope Merino-Montiel, Tarek Mestiri, Gabriel S. Mol, Mohammad R. Momeni Taheri, Nelaine Mora-Diez, Nelson H. Morgon, Lisset Noriega, Jose M. Perez-Aguilar, Caio M. Porto, Daniel Rinaldo, Anabel Romero López, C. Ignacio Sainz-Díaz, Júlio R. Sambrano, Miguel A. San-Miguel, Farnaz Alipour Shakib, Alexander N. Sofronkov, Andrey A. Svinarenko, Natalia P. Tarasova, Valentin B. Ternovsky, Cristina Tomasella, Vladimir G. Tsirelson
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::351f43574c4d9c075e7347b0e68bf052
https://doi.org/10.1016/b978-0-12-819879-7.09986-4
https://doi.org/10.1016/b978-0-12-819879-7.09986-4
Publikováno v:
Physical Chemistry Chemical Physics. 24:25673-25674
Correction for ‘Gauging van der Waals interactions in aqueous solutions of 2D MOFs: when water likes organic linkers more than open-metal sites’ by Mohammad R. Momeni et al., Phys. Chem. Chem. Phys., 2021, 23, 3135–3143, https://doi.org/10.1039
Publikováno v:
ACS applied materialsinterfaces. 13(21)
Two-dimensional (2D) π-stacked layered metal-organic frameworks (MOFs) are permanently porous and electrically conductive materials with easily tunable crystal structures. Here, we provide an accurate examination of the correlation between structura
Publikováno v:
The Journal of Chemical Physics. 156:044109
Optimizing energy and charge transfer is key in design and implementation of efficient layered conductive metal-organic frameworks (MOFs) for practical applications. In this work, for the first time, we investigate the role of both long-range exciton