Research in our group focuses on the development and application of theoretical tools for the description of complex chemical phenomena. With electronic structure methods, we aim to aid in the design and understanding of functional molecules and materials for application in areas such as solar energy, light-emitting devices and biology. See our publication and research pages for more information. 

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Latest Publications

DOI: 10.1021/acsami.9b18034

American Chemical Society

The family of organic-inorganic hybrid perovskite (OIHPs) materials is one of the most promising for very high efficiency photovoltaic solar cells application. In the present work, the effect of a series of self-assem...

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Upcoming seminars and talks
SU Jun.jpg

Speaker: Jun Su

Title: "Investigations of formamidinium lead iodide's surface properties by using DFT calculations" 

Place: CTM common room

Time: 11:40







Speakers: Dr Loic Habert (BIC), Michele Turelli (CTM), Deyang Zhao (CSB2D)

Place: Amphi Chaudron

Time: 13:30





i-CLeHS seminar 


Speaker: Giuseppe Mangiatordi

Title: "Exploring the role of Elongation Factor-Like 1 in Shwachman-Diamond Syndrome through molecular dynamics" 

Place: Amphi Chaudron

Time: 15:00







Speaker: Michele Turelli

Title: "Modeling charge transport in organic photovoltaics: am acceptor-donor test case"

Place: CTM common room

Time: 11:40






News and Welcoming

Congratulations to Bernardino !!!

Congratulations to our PhD student Bernardino Tirri for winning the prize for the best poster during the PhD Day of ED388 in Paris. The poster subject was about a combined Monte Carlo/Quantum Mechanics approach to simulate UV-vis spectra of molecules and aggregates. 

Welcome to the group, Michele Turelli !

We all welcome the new member of CTM group, Michele from The University of Trento (Italy). He will continue his PhD thesis co-supervided by prof. Carlo Adamo and prof Gianluca Lattanzi

"On the Stability Issues of TiO2-Based Composites in View of Fuel Cell Application: A Combined Experimental and Theoretical Investigation"

DOI: 10.1021/acs.jpcc.9b01047

Welcome to the group, Laure de Thieulloy!

We all welcome the new member of CTM group, Laure. She will start a training program under the supervision of Aurélie. She will study the impact of the environment (solution, aggregate, crystal, polymer matrix) on the optical properties of fluorophores with the help of molecular dynamics and quantum chemistry calculations.

Welcome to the Group, Gabrielly Miyazaki!

We all welcome the new member of the CTM group. She will start a training program under the supervision of Carlo. The aim of her internship will be use COSMO-type (COSMO-RS/SAC) models to select solvents for biorefinery applications.

Welcome to the group, Francesco Muniz Miranda!

We all welcome the new member of the CTM group. Francesco will work as post-doctoral researcher at the Ilaria STIGES project. 

Welcome to the Group, Dario Vassetti!

We all welcome Dario Vassetti. He will start his PhD in the CTM group. The thesis will be performed under the supervision of Frédéric, and the project aim is to develop and implement a low-cost implicit solvation model in the ab-initio CRYSTAL code, with both non-periodic and periodic systems in mind.

Welcome to the Group, Bernardino Tirri!

We all welcome Bernardino. He has recently started his PhD under the supervision of Carlo. He will work in collaboration with a biotechnology company in order to develop computational tools able to predict physico-chemical properties for eco-friendly dyes. 

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