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个人简介
Artur's main interest lies in the development of ab initio techniques for simulating nonlinear electronic spectroscopy in the Visible, Ultraviolet and X-ray regimes for studying conformational dynamics in the ground state and ultrafast excited state deactivation processes. He is a co-developer of the SPECTRON code for nonlinear spectroscopy simulations. He has been actively involved in the formulation of new computational strategies at multiconfigurational wavefunction level (CASSCF/CASPT2) for the accurate computation of the excited state manifolds, as well as in the testing and application of the developed protocols to biologically relevant compounds such as aromatic amino acids and DNA nucleobases.
Artur's other scientific interests include mixed quantum-classical dynamics simulations in gas and condensed phase. In 2012 Artur joined the developer team of COBRAMM, a software interfacing widely known commercial and academic software for ground and excited state molecular modeling in vacuo and condensed phase, and has since contributed codes for the efficient parallelization of numerical gradients and frequencies, algorithms for optimizing conical intersections and minimum energy paths, routines for automatized generation of initial conditions and a protocol for efficient non-adiabatic dynamics molecular simulations at the CASPT2 level. In 2014 Artur became a contributor to the MOLCAS QM software package and has contributed interfaces for MOLCAS with COBRAMM and SPECTRON.
Among Artur's other interests is the study of the generic forces driving photoinduced ultrafast isomerizations mediated by conical intersections and the development of strategies for the prediction and accelerated optimization of conical intersections. This knowledge is then exploited to tailor artificial compounds with desired physico-chemical properties for technical applications as molecular switches.
Artur's other scientific interests include mixed quantum-classical dynamics simulations in gas and condensed phase. In 2012 Artur joined the developer team of COBRAMM, a software interfacing widely known commercial and academic software for ground and excited state molecular modeling in vacuo and condensed phase, and has since contributed codes for the efficient parallelization of numerical gradients and frequencies, algorithms for optimizing conical intersections and minimum energy paths, routines for automatized generation of initial conditions and a protocol for efficient non-adiabatic dynamics molecular simulations at the CASPT2 level. In 2014 Artur became a contributor to the MOLCAS QM software package and has contributed interfaces for MOLCAS with COBRAMM and SPECTRON.
Among Artur's other interests is the study of the generic forces driving photoinduced ultrafast isomerizations mediated by conical intersections and the development of strategies for the prediction and accelerated optimization of conical intersections. This knowledge is then exploited to tailor artificial compounds with desired physico-chemical properties for technical applications as molecular switches.
研究兴趣
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Vishal Kumar Jaiswal, Daniel Aranda Ruiz, Vasilis Petropoulos,Piotr Kabaciński,Francesco Montorsi, Lorenzo Uboldi, Simone Ugolini,Shaul Mukamel,Giulio Cerullo,Marco Garavelli,Fabrizio Santoro,Artur Nenov
Nature communicationsno. 1 (2024): 4900-4900
V K Jaiswal, F Montorsi, F Aleotti,F Segatta,Daniel Keefer,Shaul Mukamel,A Nenov,I Conti,M Garavelli
The Journal of chemical physicsno. 16 (2024)
Journal of chemical theory and computationno. 11 (2024): 4804-4819
crossref(2023)
JOURNAL OF CHEMICAL THEORY AND COMPUTATIONno. 1 (2023): 307-322
Journal of the American Chemical Societyno. 22 (2023): 11945-11958
Reference Module in Chemistry, Molecular Sciences and Chemical Engineeringpp.158-187, (2023)
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