Photodynamics of the Molecular Ruby [Cr(ddpd)2]3+

Autor: J. Patrick Zobel, Hanna Radatz, Leticia González

Publikováno v: Molecules, Vol 28, Iss 4, p 1668 (2023)

The introduction of strong-field ligands can enable luminescence in first-row transition-metal complexes. In this way, earth-abundant near-infrared emitters can be obtained using early 3d metals. A prime example is the molecular ruby [Cr(ddpd)2]3+ (d

Externí odkaz: https://doaj.org/article/4a2b7966dbe548579d2f0a391fb24f34

The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry

Autor: Giovanni Li Manni, Ignacio Fdez. Galván, Ali Alavi, Flavia Aleotti, Francesco Aquilante, Jochen Autschbach, Davide Avagliano, Alberto Baiardi, Jie J. Bao, Stefano Battaglia, Letitia Birnoschi, Alejandro Blanco-González, Sergey I. Bokarev, Ria Broer, Roberto Cacciari, Paul B. Calio, Rebecca K. Carlson, Rafael Carvalho Couto, Luis Cerdán, Liviu F. Chibotaru, Nicholas F. Chilton, Jonathan Richard Church, Irene Conti, Sonia Coriani, Juliana Cuéllar-Zuquin, Razan E. Daoud, Nike Dattani, Piero Decleva, Coen de Graaf, Mickaël G. Delcey, Luca De Vico, Werner Dobrautz, Sijia S. Dong, Rulin Feng, Nicolas Ferré, Michael Filatov(Gulak), Laura Gagliardi, Marco Garavelli, Leticia González, Yafu Guan, Meiyuan Guo, Matthew R. Hennefarth, Matthew R. Hermes, Chad E. Hoyer, Miquel Huix-Rotllant, Vishal Kumar Jaiswal, Andy Kaiser, Danil S. Kaliakin, Marjan Khamesian, Daniel S. King, Vladislav Kochetov, Marek Krośnicki, Arpit Arun Kumaar, Ernst D. Larsson, Susi Lehtola, Marie-Bernadette Lepetit, Hans Lischka, Pablo López Ríos, Marcus Lundberg, Dongxia Ma, Sebastian Mai, Philipp Marquetand, Isabella C. D. Merritt, Francesco Montorsi, Maximilian Mörchen, Artur Nenov, Vu Ha Anh Nguyen, Yoshio Nishimoto, Meagan S. Oakley, Massimo Olivucci, Markus Oppel, Daniele Padula, Riddhish Pandharkar, Quan Manh Phung, Felix Plasser, Gerardo Raggi, Elisa Rebolini, Markus Reiher, Ivan Rivalta, Daniel Roca-Sanjuán, Thies Romig, Arta Anushirwan Safari, Aitor Sánchez-Mansilla, Andrew M. Sand, Igor Schapiro, Thais R. Scott, Javier Segarra-Martí, Francesco Segatta, Dumitru-Claudiu Sergentu, Prachi Sharma, Ron Shepard, Yinan Shu, Jakob K. Staab, Tjerk P. Straatsma, Lasse Kragh Sørensen, Bruno Nunes Cabral Tenorio, Donald G. Truhlar, Liviu Ungur, Morgane Vacher, Valera Veryazov, Torben Arne Voß, Oskar Weser, Dihua Wu, Xuchun Yang, David Yarkony, Chen Zhou, J. Patrick Zobel, Roland Lindh

Publikováno v: Journal of Chemical Theory and Computation.

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::e5c743fdd0f7bf1fbaab9b764bafcf81
https://doi.org/10.1021/acs.jctc.3c00182

Intersystem Crossing and Triplet Dynamics in an Iron(II) N-Heterocyclic Carbene Photosensitizer

Autor: Matthias Bauer, Leticia González, Christoph Wölper, J. Patrick Zobel, Peter Zimmer, Olga S. Bokareva

Publikováno v: Inorganic Chemistry

The electronic excited states of the iron(II) complex [FeII(tpy)(pyz-NHC)]2+ [tpy = 2,2′:6′,2″-terpyridine; pyz-NHC = 1,1′-bis(2,6-diisopropylphenyl)pyrazinyldiimidazolium-2,2′-diylidene] and their relaxation pathways have been theoreticall

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c0b077f9cc11f9205613da97bec4f93d
http://europepmc.org/articles/PMC7581298

The quest to simulate excited-state dynamics of transition metal complexes

Autor: Leticia González, J. Patrick Zobel

Publikováno v: JACS Au, Vol 1, Iss 8, Pp 1116-1140 (2021)
JACS Au

This Perspective describes current computational efforts in the field of simulating photodynamics of transition metal complexes. We present the typical workflows and feature the strengths and limitations of the different contemporary approaches. From

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9b2fd8225afc71cf3cf2cf2ccaed3e7d

Vibrational Sampling and Solvent Effects on the Electronic Structure of the Absorption Spectrum of 2-Nitronaphthalene

Autor: Juan J. Nogueira, Moritz Heindl, Leticia González, J. Patrick Zobel

Publikováno v: Journal of Chemical Theory and Computation. 14:3205-3217

The influence of vibrational motion on electronic excited state properties is investigated for the organic chromophore 2-nitronaphtalene in methanol. Specifically, the performance of two vibrational sampling techniques - Wigner sampling and sampling

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6eaeeb5bc53230eb8b6b95565ebd6c98
https://doi.org/10.1021/acs.jctc.8b00198