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I made my PhD with Mar Reguero in the University Rovira i Virgili (Tarragona). Mar Reguero's group is specialized in the study of photochemical mechanisms in organic systems with intra-molecular charge transfer, in my case the research was centered on substituted aminobenzonitriles , aminopyridines and naphthalene derivates. The methodology I used consists in the analysis of the nature of excited states and the exploration of the potential energy surfaces at CASSCF, SS-CASPT2 and MS-CASPT2 levels. We focused notably on minima, transition states, conical intersections and singlet-triplet crossings using the GAUSSIAN and MOLCAS packages, solvent effects are considered with PCM model.
Aiming to extend my knowledge to study larger systems and solvent-molecule interactions, I was a Postdoc in the group of professor Vicenzo Barone in the Scuola Normale Superiore di Pisa. The first year I worked with Chiara Cappelli and Fabrizio Santoro in different projects which concern the study of energy transfer in Donor-Bridge-acceptor systems and solvent effects in time evolution of vibrational excited state properties. In this second year I worked by direct supervision of prof. Vincenzo Barone in the field of vibrational resolved electronic spectra and reaction mechanism with DFT, TDDFT and multiconfigurational methods. All the projects were conducted with an interdiciplinary character and show me how interesting, enthusiastic and fruitfully experimental and theoretical collaborations could be.
Later on I was involved in a project of Albert Rimola in the Universitat Autonoma de Barcelona dealing with in silico prediction of amorphous water in interestellar dusts. The methodology used consist on ab initio molecular dynamics study of amorphous dirty CO solid water and mimic ice by cluster models. Also, formation via CO of complex organic molecules on these ices are modelled. CP2K program for dynamic calculations and CRYSTAL and GAUSSIAN packages for static are used.
I feed interest and sensitivity for the processes associated with solvatation, and structural fingerprint in large systems. The project of Carles Bo group which nowadays I am involved since march 2017, It is an international project which comprise the simulation of metal oxides, with important focus on their assembly and their dissociation in solution. We focus on development of force fields for metal oxides and organic hybrid metal oxides and study of aggregation properties by means of classical molecular dynamic simulations. Also, prediction of several properties as solubility trends and speciation diagrams.
研究兴趣
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JOURNAL OF COMPUTATIONAL CHEMISTRYno. 26 (2024): 2242-2250
Chemical Scienceno. 20 (2023): 5453-5459
Journal of inorganic biochemistry (2023): 112258-112258
ioChem-BD Computational Chemistry Datasets (2022)
ioChem-BD Computational Chemistry Datasets (2020)
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作者统计
#Papers: 41
#Citation: 422
H-Index: 13
G-Index: 20
Sociability: 5
Diversity: 2
Activity: 12
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