검색결과 : 14건
| No. | Article |
|---|---|
| 1 |
Modeling Ammonia and Water Co-Adsorption in Cu-I-SSZ-13 Zeolite Using DFT Calculations Petitjean H, Chizallet C, Berthomieu D Industrial & Engineering Chemistry Research, 57(47), 15982, 2018 |
| 2 |
Calibration of 1,2,4-Triazole-3-Thione, an Original Zn-Binding Group of Metallo-beta-Lactamase Inhibitors. Validation of a Polarizable MM/MD Potential by Quantum Chemistry Kwapien K, Darnergi M, Nader S, El Khoury L, Hobaika Z, Maroun RG, Piquemal JP, Gavara L, Berthomieu D, Hernandez JF, Gresh N Journal of Physical Chemistry B, 121(26), 6295, 2017 |
| 3 |
Toward a fast evaluation of g-tensor of Cu containing systems: A DFT parametrized approach Giard A, Xerri B, Ciofini I, Berthomieu D Chemical Physics Letters, 614, 226, 2014 |
| 4 |
Vibrational Modeling of Copper-Histamine Complexes: Metal-Ligand IR Modes Investigation Xerri B, Flament JP, Petitjean H, Berthomieu C, Berthomieu D Journal of Physical Chemistry B, 113(45), 15119, 2009 |
| 5 |
Recent advances in (CuY)-Y-I/II: Experiments and modeling Berthomieu D, Delahay G Catalysis Reviews-Science and Engineering, 48(3), 269, 2006 |
| 6 |
Probing Cu-I-exchanged zeolite with CO: DFT modeling and experiment Jardillier N, Villagomez EA, Delahay G, Coq B, Berthomieu D Journal of Physical Chemistry B, 110(33), 16413, 2006 |
| 7 |
Theoretical study of (CuY)-Y-I zeolite: Structure and electronic properties Jardillier N, Berthomieu D, Goursot A, Reveles JU, Koster AM Journal of Physical Chemistry B, 110(37), 18440, 2006 |
| 8 |
Experimental and theoretical approaches to the study of TMI-zeolite (TM = Fe, Co, Cu) Berthomieu D, Jardillier N, Delahay G, Coq B, Goursot A Catalysis Today, 110(3-4), 294, 2005 |
| 9 |
Comparative density functional theory study of the binding of ligands to Cu+ and Cu2+: Influence of the coordination and oxidation state Ducere JM, Goursot A, Berthomieu D Journal of Physical Chemistry A, 109(2), 400, 2005 |
| 10 |
The influence of cocations H, Na, and Ba on the properties of Cu-faujasite for the selective catalytic reduction of NO by NH3: An Operando DRIFT study Coq B, Delahay G, Durand R, Berthomieu D, Ayala-Villagomez E Journal of Physical Chemistry B, 108(30), 11062, 2004 |