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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
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
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
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
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
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
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
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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