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26/11/2021 Colóquio (WEBINAR) Simulation of Molecular Spectroscopy in Simple and Complex Environments - Sylvio Canuto (Instituto de Física, Universidade de São Paulo)

Título:

Simulation of Molecular Spectroscopy in Simple and Complex Environments

 

Coloquialista:

Sylvio Canuto     

Instituto de Física

Universidade de São Paulo

 

Resumo:

Combining quantum mechanics (QM) with molecular modeling (MM) leads to a powerful tool for studies of non-isolated molecules. This hybrid and multiscale method allows studying molecules in simple and complex environments. This is generally called QM/MM method and it may be used to study the properties, spectroscopy and reactivity of molecules in solution, as well as molecules in more complex environments such as critical fluids, proteins and even the vicinities of a critical point. A simple review of the methodology developed in our laboratory, the sequential QM/MM, using either Monte Carlo or Molecular Dynamics will be presented and a large variety of applications of molecular properties and spectroscopy will be shown in different environments, such as simple homogeneous liquids, supercritical fluids and proteins.

 

Data, horário e local:

26 de novembro de 2021 (sexta-feira) - 16h

Ambiente Virtual: Google Meet

 

Segue endereço do Webinar:

https://meet.google.com/zgn-npxq-bpp

 

Orientações:

1. Entrar com o microfone desligado.

2. Entrar com o email institucional (@ufpe.br)

 

Clique aqui para o PDF do cartaz com link do canal

Data da última modificação: 25/11/2021, 11:10

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