Nonlinear Molecular Electronic Spectroscopy via MCTDH Quantum Dynamics: From Exact to Approximate Expressions

Autor: Francesco Segatta, Daniel Aranda Ruiz, Flavia Aleotti, Martha Yaghoubi, Shaul Mukamel, Marco Garavelli, Fabrizio Santoro, Artur Nenov

Publikováno v: Journal of chemical theory and computation, vol 19, iss 7

We present an accurate and efficient approach to computing the linear and nonlinear optical spectroscopy of a closed quantum system subject to impulsive interactions with an incident electromagnetic field. It incorporates the effect of ultrafast nona

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8e89518adc4e2f5dfcaaa528a6b2e053
https://doi.org/10.1021/acs.jctc.2c01059

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

Spectral Tuning and Photoisomerization Efficiency in Push–Pull Azobenzenes: Designing Principles

Autor: Luca Salvigni, Lorenzo Montali, Alessia Ventimiglia, Irene Conti, Flavia Aleotti, Giuseppe Cirillo, Andrea Giunchi, Mohsen M. T. El-Tahawy, Matteo Bonfanti, Stefano Scurti, Claudia Spallacci, Marziogiuseppe Gentile, Artur Nenov, Marco Garavelli

Publikováno v: The Journal of Physical Chemistry A
The Journal of Physical Chemistry. a

This work demonstrates how push-pull substitution can induce spectral tuning toward the visible range and improve the photoisomerization efficiency of azobenzene-based photoswitches, making them good candidates for technological and biological applic

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::29667c9bbde6d4cb2775e518cecc9b77
https://doi.org/10.1021/acs.jpca.0c08672

Conical Intersection Passages of Molecules Probed by X-ray Diffraction and Stimulated Raman Spectroscopy

Autor: Yeonsig Nam, Daniel Keefer, Artur Nenov, Irene Conti, Flavia Aleotti, Francesco Segatta, Jin Yong Lee, Marco Garavelli, Shaul Mukamel

Publikováno v: The journal of physical chemistry letters. 12(51)

Conical intersections (CoIns) play an important role in ultrafast relaxation channels. Their monitoring remains a formidable experimental challenge. We theoretically compare the probing of the S2 → S1 CoIn passage in 4-thiouracil by monitoring its

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9021d68f7f8a86e4962f2ff57b47bbbd
https://pubmed.ncbi.nlm.nih.gov/34931839

Diffractive Imaging of Conical Intersections Amplified by Resonant Infrared Fields

Autor: Francesco Segatta, Jérémy R. Rouxel, Marco Garavelli, Daniel Keefer, Shaul Mukamel, Flavia Aleotti

Publikováno v: Journal of the American Chemical Society
Journal of the American Chemical Society, American Chemical Society, 2021, 143 (34), pp.13806-13815. ⟨10.1021/jacs.1c06068⟩

The fate of virtually all photochemical reactions is determined by conical intersections. These are energetically degenerate regions of molecular potential energy surfaces that strongly couple electronic states, thereby enabling fast relaxation chann

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::777d5d76e2abddc6dfc866e9dfbd7f45
https://hal.archives-ouvertes.fr/hal-03485547