Zobrazeno 1 - 10
of 76
pro vyhledávání: '"Mark E. Casida"'
Autor:
Ala Aldin M. H. M. Darghouth, Mark E. Casida, Walid Taouali, Kamel Alimi, Mathias P. Ljungberg, Peter Koval, Daniel Sánchez-Portal, Dietrich Foerster
Publikováno v:
Computation, Vol 3, Iss 4, Pp 616-656 (2015)
Ionization potentials (IPs) and electron affinities (EAs) are important quantities input into most models for calculating the open-circuit voltage (Voc) of organic solar cells. We assess the semi-empirical density-functional tight-binding (DFTB) meth
Externí odkaz:
https://doaj.org/article/5dee0dbb2c50446abf714b8e2d1c293d
One of us (MEC) developed a hands-on workbook for density-functional theory (DFT) during the summer of 2020. The idea was to have something that could be used to provide practical teaching for students at the Masters or advanced undergraduate level t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a3e2dc5ddb75a872b4363979d21a5bb9
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:
Journal of Molecular Graphics and Modelling. 89:139-146
In this work, we focus on designing a donor copolymer for the improvement of photovoltaic performance. Using density functional theory and time-dependent density functional theory, we investigated the electronic, optical and charge transfer propertie
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::aab6a6890594b98438408fd7624dab90
https://doi.org/10.1016/j.jmgm.2019.03.014
https://doi.org/10.1016/j.jmgm.2019.03.014
Singlet oxygen ( $$^1$$ O $$_2$$ ) comes in two flavors—namely the dominant lower-energy $$a \,^1\Delta _g$$ state and the higher-energy shorter-lived $$b \,^1\Sigma _g^+$$ state—and plays a key role in many photochemical and photobiological reac
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::651886862a9e3d7598d3de34a12a553c
Autor:
Hemanadhan Myneni, Mark E. Casida
Publikováno v:
Computer Physics Communications. 213:72-91
Excited states are often treated within the context of time-dependent (TD) density-functional theory (DFT), making it important to be able to assign the excited spin-state symmetry. While there is universal agreement on how Δ 〈 S ˆ 2 〉 , the di
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c62dcef731731e812cafd3e702dc85c9
https://doi.org/10.1016/j.cpc.2016.12.011
https://doi.org/10.1016/j.cpc.2016.12.011
Publikováno v:
Computational Materials Science
Computational Materials Science, Elsevier, 2018, 150, pp.54-61. ⟨10.1016/j.commatsci.2018.03.038⟩
Computational Materials Science, Elsevier, 2018, 150, pp.54-61. ⟨10.1016/j.commatsci.2018.03.038⟩
In search of novel high-performance materials for use in organic solar cells, we used density-functional theory and time-dependent density functional theory to design a series of organic small molecules derived from the recently synthesized BT(-2T-DC
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4ed6d6915844a11020812333089dcacc
https://hal.archives-ouvertes.fr/hal-01847089
https://hal.archives-ouvertes.fr/hal-01847089
Autor:
Sacha Juillard, Roland Mitrić, Gabriela Calinao Correa, Mark E. Casida, Ala Aldin M. H. M. Darghouth, Alexander Humeniuk
Exciton formation leads to J-bands in solid pentacene. Describing these exciton bands represents a challenge for both time-dependent (TD) density-functional theory (DFT) and for its semi-empirical analog, namely, for TD density-functional tight bindi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a8b76a1f0dda3ce339d3cab45c51f9b5
http://arxiv.org/abs/1803.00056
http://arxiv.org/abs/1803.00056