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Results: 1-10 |
Results: 10
Theoretical modeling of a copper site in a Cu(II)-Y zeolite
Authors: Berthomieu, D Krishnamurty, S Coq, B Delahay, G Goursot, A
Citation: D. Berthomieu et al., Theoretical modeling of a copper site in a Cu(II)-Y zeolite, J PHYS CH B, 105(6), 2001, pp. 1149-1156
Quantum chemical study of low-pressure adsorption in zeolitic materials
Authors: De Luca, G Arbouznikov, A Goursot, A Pullumbi, P
Citation: G. De Luca et al., Quantum chemical study of low-pressure adsorption in zeolitic materials, J PHYS CH B, 105(20), 2001, pp. 4663-4668
Performance of DFT for Si-29 NMR chemical shifts of silanes
Authors: Heine, T Goursot, A Seifert, G Webert, J
Citation: T. Heine et al., Performance of DFT for Si-29 NMR chemical shifts of silanes, J PHYS CH A, 105(3), 2001, pp. 620-626
Properties of CO adsorbed in ZSM5 zeolite: Density functional theory studyusing the embedding scheme based on electron density partitioning
Authors: Wesolowski, TA Goursot, A Weber, J
Citation: Ta. Wesolowski et al., Properties of CO adsorbed in ZSM5 zeolite: Density functional theory studyusing the embedding scheme based on electron density partitioning, J CHEM PHYS, 115(10), 2001, pp. 4791-4797
Modeling of boron substitution in zeolites and implications on lattice parameters
Authors: Valerio, G Plevert, J Goursot, A di Renzo, F
Citation: G. Valerio et al., Modeling of boron substitution in zeolites and implications on lattice parameters, PCCP PHYS C, 2(5), 2000, pp. 1091-1094
Density functional calculations of the Si-29 and Al-27 MAS NMR spectra of the zeolite mazzite: Analysis of geometrical and electronic effects
Authors: Valerio, G Goursot, A
Citation: G. Valerio et A. Goursot, Density functional calculations of the Si-29 and Al-27 MAS NMR spectra of the zeolite mazzite: Analysis of geometrical and electronic effects, J PHYS CH B, 103(1), 1999, pp. 51-58
Prediction of Si-29 MAS NMR chemical shifts in zeolites using density functional theory
Authors: Valerio, G Goursot, A Vetrivel, R Salahub, DR
Citation: G. Valerio et al., Prediction of Si-29 MAS NMR chemical shifts in zeolites using density functional theory, MICROP M M, 30(1), 1999, pp. 111-117
Influence of zeolite composition on the selectivity of alkylation reactionfor the synthesis of p-isobutylethylbenzene: a computational study
Authors: Deka, RC Pal, S Goursot, A Vetrivel, R
Citation: Rc. Deka et al., Influence of zeolite composition on the selectivity of alkylation reactionfor the synthesis of p-isobutylethylbenzene: a computational study, CATAL TODAY, 49(1-3), 1999, pp. 221-227
Mechanism of the Grignard reagent formation - Part 1 - Theoretical investigations of the Mg-n and RMgn participation in the mechanism
Authors: Peralez, E Negrel, JC Goursot, A Chanon, M
Citation: E. Peralez et al., Mechanism of the Grignard reagent formation - Part 1 - Theoretical investigations of the Mg-n and RMgn participation in the mechanism, MAIN GR MET, 22(3), 1999, pp. 185-200
Mechanism of the Grignard reagent formation - Part 2 - An ab initio study of the RMgx formation from the RMgn(I) clusters
Authors: Peralez, E Negrel, JC Goursot, A Chanon, M
Citation: E. Peralez et al., Mechanism of the Grignard reagent formation - Part 2 - An ab initio study of the RMgx formation from the RMgn(I) clusters, MAIN GR MET, 22(3), 1999, pp. 201-207
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