Chemical Theory and Modelling Group
PSL University - Chimie ParisTech
Research Topics
1. Developing with DFT
2. Methods for Complex Environments
This topic relates to the development of cost-effective, versatile and accurate strategies to simulate complex environments. In particular, techniques are devised to implicitly describe solute-solvent interaction for surfaces and to tackle the calculation of photophysical properties in the solid-state.
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3. Modeling Photophysical Properties of Molecular Systems
Our group develop and apply novel TD-DFT rooted approaches to model the photophysical properties (ex. absorption, emission, reactivity) of molecular systems in simple and complex environments. Particular interest is devoted to the development of simple density based tools to describe and predict the photophysical behavior of molecular compounds under irradiation. This topic is also financed by the ERC Consolidator Grant STRIGES (PI Dr Ilaria Ciofini)
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[1] D. Alberga, G. F. Mangiatordi, F.Labat, I. Ciofini, O. Nicolotti, G. Lattanzi, C. Adamo Theoretical Investigation of Hole Transporter Materials for Energy Devices JPC C 119 (2015) 23890–23898
[2] D. Presti, F. Labat, A. Pedone,, M. J. Frisch, H. P. Hratchian, I. Ciofini, M. C. Menziani, C. Adamo Modeling Emission Features of Salicylidene Aniline Molecular Crystals: a QM/QM’ Approach JCC 37 (2016) 861-870
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[3] L. Wilbraham, C. Adamo, F. Labat, I. Ciofini «Electrostatic embedding to model the impact of environment on photophysical properties of molecular crystals: a self consistent charge adjustment procedure » JCTC 12 (2016) 3316-3324
[4] M. Savarese, U. Raucci, P. A. Netti, C. Adamo, N. Rega, I. Ciofini « A Qualitative Model to Identify Non Radiative Decay channels: the Spiropyran as case study » TCA 135 (2016) 135-211
[5] A Sharma, S Delile, M Jabri, C Adamo, C Fave, D Marchal, A Perrier Physical Chemistry Chemical Physics 18 (43), 30029-30039
[6] M. Savarese, U. Raucci, R. Fukuda, C. Adamo, M. Ehara, N. Rega, I. Ciofini “Comparing the performance of TD-DFT and SAC-CI Methods in the description of Excited States Potential Energy Surfaces: an Excited State Proton Transfer Reaction as Case Study” J. Comput. Chem. 2017, DOI: 10.1002/jcc.24780
[7] D. Presti, L. Wilbraham, C. Targa, F. Labat, A. Pedone, M.C. Menziani, I. Ciofini, C. Adamo, "Understanding Aggregation Induced Emission in Molecular Crystals: Insights from Theory" JPC C 2017, 121, 5747–5752
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4. Mechanisms in Homogeneous and Heterogeneous Catalysis
In collaboration with experimental colleagues we investigate the mechanisms ruling homogeneous and heterogeneous catalytic reactions of fundamental and industrial relevance. Our knowhow concerning Density Functional Theory as well as on the modelling of solution and heterogeneous environments (ie surface) is here exploited. Fundamental studies concerning the mechanisms of systems of relevance in nature are also performed using hybrid multi-layer approaches (such as ONIOM).
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[1] M. Pichette Drapeau, I. Fabre, L. Grimaud, I. Ciofini, T. Ollevier, M. Taillefer « α-Arylation of aryl ketones mediated by KOtBu/DMF and evidence for the synergetic role of this reagent pair in promoting SRN1 reactions » Angew. Chem. Int. Ed. 54 (2015) 10587–10591
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[2] L. A. Perego, P. Fleurat-Lessard, L. El Kaïm, I. Ciofini, L. Grimaud “Multiple Roles of Isocyanides in Palladium-Catalyzed Imidoylative Couplings - A Mechanistic Study” CHEM. EUR J 22 (2016) 15491-15500
[3] I. Fabre, L. A. Perego, J. Bergès, I. Ciofini, L. Grimaud, M. Taillefer “Antagonist Effect of Acetates in C-N bond formation with in situ generated diazonium salts: a combined theoretical and experimental study” EUR J ORG CHEM 35 (2016) 5887-5896
[4] I. Fabre, T. Poisson, X. Pannecoucke, I. Gillaizeau, I. Ciofini, L. Grimaud « Stereoselective Access to Trisubstituted Fluorinated Alkenyl Thioethers” Catalysis Science and Technology DOI: 10.1039/C7CY00076F
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[5] Rao, Li; Xu, Xin; Adamo, Carlo « Theoretical Investigation on the Role of the Central Carbon Atom and Close Protein Environment on the Nitrogen Reduction in Mo Nitrogenase » Acs Catalysis 6 (2016) 1567-1577
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Legenda: Elucidating the Antagonist Effect of Acetates in C-N bond formation with in situ generated diazonium salts
5. Energy Production and Storage
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This topic relates to the understanding of the operating principles of energy devices such as novel solar cells and fuel cells. In collaboration with experimentalists, ab-initio modeling based on DFT with periodic-boundary conditions is performed to describe the electronic structure of devices' components and materials, as well as their interface, in order to clarify key points governing cell operation and to propose new routes for operation enhancement.
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