Chemical Theory and Modelling Group

PSL University - Chimie ParisTech

Latest Publications

Ultra-sensitive and selective hydrogen nanosensor with fast response at room temperature based on a

Ultra-sensitive and selective hydrogen nanosensor with fast response at room temperature based on a

Senso and Actuators B: Chemical 2018 DOI: 10.1016/j.snb.2017.07.200 pdf_format In this work the gas sensing properties of nanosensors...

Copper-Catalyzed Hydroamination of Allenes: from Mechanistic Understanding to Methodology Developmen

Copper-Catalyzed Hydroamination of Allenes: from Mechanistic Understanding to Methodology Developmen

ACS Catalysis 2017, 7 (7), 4253–4264 DOI: 10.1021/acscatal.7b00911 Experimental and theoretical mechanistic studies on the...

Multiconfiguration Pair-Density Functional Theory Predicts Spin-State Ordering in Iron Complexes wit

Multiconfiguration Pair-Density Functional Theory Predicts Spin-State Ordering in Iron Complexes wit

Journal of Physical Chemistry Letters 2017, 8 (9), 2026–2030 DOI: 10.1002/jcc.24774 The spin-state orderings in nine Fe(II) and Fe(III)...

Comparison of structural dynamics and coherence of d–d and MLCT light-induced spin state trapping

Comparison of structural dynamics and coherence of d–d and MLCT light-induced spin state trapping

Chemical Science 2017, 8, 4978-4986 DOI: 10.1039/C6SC05624E Light Induced Excited Spin State Trapping (LIESST) in FeII spin-crossover...

Comparing the performance of TD-DFT and SAC-CI methods in the description of excited states potentia

Journal of Computational Chemistry 2017, 38 (14), 1084-1092 DOI: 10.1002/jcc.24780 The performances, in the description of excited state...

Stereoselective access to trisubstituted fluorinated alkenyl thioethers

Stereoselective access to trisubstituted fluorinated alkenyl thioethers

Catalysis Science & Technology 2017,7, 1921-1927 DOI: 10.1039/C7CY00076F We report the first copper-catalyzed olefinic ethoxy carbonyl...

Theoretical approaches for predicting the color of rigid dyes in solution

Theoretical approaches for predicting the color of rigid dyes in solution

Journal of Computational Chemistry 2017, 38 (13), 998-1004 DOI: 10.1002/jcc.24774 Aiming at developing an affordable and easily...

Understanding Aggregation Induced Emission in Molecular Crystals: Insights from Theory

Understanding Aggregation Induced Emission in Molecular Crystals: Insights from Theory

Journal of Physical Chemistry C 2017, 121 (10), 5747–5752 DOI: 10.1021/acs.jpcc.7b00488 Aggregation-induced emission can often be...

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