Zobrazeno 1 - 10
of 2 260
pro vyhledávání: '"BASILE, F."'
Publikováno v:
J. Phys. Chem. Lett., 15, 10614-10622 (2024)
Over the last decades, theoretical photochemistry has produced multiple techniques to simulate the nonadiabatic dynamics of molecules. Surprisingly, much less effort has been devoted to adequately describing the first step of a photochemical or photo
Externí odkaz:
http://arxiv.org/abs/2408.17359
Autor:
Hollas, Daniel, Curchod, Basile F. E.
Characterizing the photolysis processes undergone by transient volatile organic compounds in the troposphere requires the knowledge of their photoabsorption cross-section - quantities often challenging to determine experimentally, particularly due to
Externí odkaz:
http://arxiv.org/abs/2407.21699
Autor:
Janoš, Jiří, Nunes, Joao Pedro Figueira, Hollas, Daniel, Slavíček, Petr, Curchod, Basile F. E.
Publikováno v:
J. Chem. Phys. 160, 144305 (2024)
This work is part of a prediction challenge that invited theoretical/computational chemists to predict the photochemistry of cyclobutanone in the gas phase, excited at 200 nm by a laser pulse, and the expected signal that will be recorded during a ti
Externí odkaz:
http://arxiv.org/abs/2402.05801
Autor:
Nunes, Joao Pedro Figueira, Ibele, Lea Maria, Pathak, Shashank, Attar, Andrew R., Bhattacharyya, Surjendu, Boll, Rebecca, Borne, Kurtis, Centurion, Martin, Erk, Benjamin, Lin, Ming-Fu, Forbes, Ruaridh J. G., Goff, Nate, Hansen, Christopher S., Hoffmann, Matthias, Holland, David M. P., Ingle, Rebecca A., Luo, Duan, Muvva, Sri Bhavya, Reid, Alex, Rouzée, Arnaud, Rudenko, Artem, Saha, Sajib Kumar, Shen, Xiaozhe, Venkatachalam, Anbu Selvam, Wang, Xijie, Ware, Matt R., Weathersby, Stephen P., Wilkin, Kyle, Wolf, Thomas J. A., Xiong, Yanwei, Yang, Jie, Ashfold, Michael N. R., Rolles, Daniel, Curchod, Basile F. E.
Publikováno v:
J. Am. Chem. Soc. 2024, 146, 6, 4134-4143
Identifying multiple rival reaction products and transient species formed during ultrafast photochemical reactions and determining their time-evolving relative populations are key steps towards understanding and predicting photochemical outcomes. Yet
Externí odkaz:
http://arxiv.org/abs/2311.12482
Publikováno v:
J. Phys. Chem. A 2024, 128, 6, 996-1008
Boron-Nitrogen (B-N) Lewis adducts form a versatile family of compounds with numerous applications in functional molecules. Despite the growing interest in this family of compounds for optoelectronic applications, little is currently known about thei
Externí odkaz:
http://arxiv.org/abs/2310.15268
Publikováno v:
J. Chem. Phys. 159, 214115 (2023)
Conical intersections constitute the conceptual bedrock of our working understanding of ultrafast, nonadiabatic processes within photochemistry (and photophysics). Accurate calculation of potential energy surfaces within the vicinity of conical inter
Externí odkaz:
http://arxiv.org/abs/2309.09772
Deciphering the Influence of Ground-State Distributions on the Calculation of Photolysis Observables
Publikováno v:
J. Phys. Chem. A 2023, 127, 35, 7400-7409
Nonadiabatic molecular dynamics offers a powerful tool for studying the photochemistry of molecular systems. Key to any nonadiabatic molecular dynamics simulation is the definition of its initial conditions, ideally representing the initial molecular
Externí odkaz:
http://arxiv.org/abs/2304.03644
Autor:
Benito, P., Fornasari, G., Basile, F., Tabanelli, T., Lucarelli, C., Fasolini, A., Dimitratos, N., Albonetti, S., Cavani, F., Trifirò, F.
Publikováno v:
In Catalysis Today 1 September 2024 439
Autor:
Gramazio, P., Bartoletti, A., Gondolini, A., Mercadelli, E., De Maron, J., Tosi Brandi, E., Saraceni, V., Fasolini, A., Sanson, A., Basile, F.
Publikováno v:
In Journal of Membrane Science December 2024 712
Autor:
Vindel-Zandbergen, Patricia, Ibele, Lea M., Ha, Jong-Kwon, Min, Seung Kyu, Curchod, Basile F. E., Maitra, Neepa T.
We present a detailed study of the decoherence correction to surface-hopping that was recently derived from the exact factorization approach. Ab initio multiple spawning calculations that use the same initial conditions and same electronic structure
Externí odkaz:
http://arxiv.org/abs/2104.04025