CMSP Lecture Series (Atomistic Simulation Seminar Series) 29 May, 14:30hrs, by Lorenzo Cupellini

[CMSP Seminars Secretariat]

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CMSP Lecture Series (Atomistic Simulation Seminar Series)
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*Wednesday, 29 May 2024, 14:30-16:30 hrs*
*/Luigi Stasi Seminar Room (Leonardo Building, first floor)/*/
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Speaker:*  Lorenzo Cupellini * (Università di Pisa, Italy)

Title: *Polarizable embedding QM/MM: from properties to dynamics *

This lecture series will cover the following topics:

•    Introduction to Polarizable embedding QM/MM methods (QM/MMPol) as a 
technique to tackle complex systems.

•    Theory and Applications of integrating QM/MMPol to describe 
electronic excitations and its interface with studying dynamics using 
the polarizable AMOEBA force field.

•    Illustration of the use of OpenMMPol, a new open-source modular 
library that can be interfaced with QM codes to access polarizable QM/MM 
models.

Relevant references that will be presented during my lectures are 
included below:

[1] Bondanza et al., Phys. Chem. Chem. Phys. 2020; 22, 14433
[2] Nottoli et al., WIREs Comput Mol Sci. 2023; 13, e1674
[3] Bondanza et al., J. Chem. Phys. 2024; 160, 134106

http://www.ictp.it/research/cmsp.aspx

The Abdus Salam International Centre for Theoretical Physics
https://www.ictp.it/

    
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