AAAAAA

   
Results: 1-15 |
Results: 15
Upper limit of the O-H center dot center dot center dot O hydrogen bond. Ab initio study of the kaolinite structure
Authors: Benco, L Tunega, D Hafner, J Lischka, H
Citation: L. Benco et al., Upper limit of the O-H center dot center dot center dot O hydrogen bond. Ab initio study of the kaolinite structure, J PHYS CH B, 105(44), 2001, pp. 10812-10817
Ab initio molecular dynamics simulation of hydration and ion-exchange processes in low Al-zeolites
Authors: Benco, L Demuth, T Hafner, J Hutschka, F
Citation: L. Benco et al., Ab initio molecular dynamics simulation of hydration and ion-exchange processes in low Al-zeolites, MICROP M M, 42(1), 2001, pp. 1-19
Ab initio investigation of the adsorption of benzene in mordenite
Authors: Demuth, T Benco, L Hafner, J Toulhoat, H Hutschka, F
Citation: T. Demuth et al., Ab initio investigation of the adsorption of benzene in mordenite, J CHEM PHYS, 114(8), 2001, pp. 3703-3712
Adsorption of linear hydrocarbons in zeolites: A density-functional investigation
Authors: Benco, L Demuth, T Hafner, J Hutschka, F Toulhoat, H
Citation: L. Benco et al., Adsorption of linear hydrocarbons in zeolites: A density-functional investigation, J CHEM PHYS, 114(14), 2001, pp. 6327-6334
Adsorption of water in mordenite - An ab initio study
Authors: Demuth, TH Benco, L Hafner, J Toulhoat, H
Citation: Th. Demuth et al., Adsorption of water in mordenite - An ab initio study, INT J QUANT, 84(1), 2001, pp. 110-116
Ab initio density functional theory applied to the structure and proton dynamics of clays
Authors: Benco, L Tunega, D Hafner, J Lischka, H
Citation: L. Benco et al., Ab initio density functional theory applied to the structure and proton dynamics of clays, CHEM P LETT, 333(6), 2001, pp. 479-484
Orientation of OH groups in kaolinite and dickite: Ab initio molecular dynamics study
Authors: Benco, L Tunega, D Hafner, J Lischka, H
Citation: L. Benco et al., Orientation of OH groups in kaolinite and dickite: Ab initio molecular dynamics study, AM MINERAL, 86(9), 2001, pp. 1057-1065
Structural and acidic properties of mordenite. An ab initio density-functional study
Authors: Demuth, T Hafner, J Benco, L Toulhoat, H
Citation: T. Demuth et al., Structural and acidic properties of mordenite. An ab initio density-functional study, J PHYS CH B, 104(19), 2000, pp. 4593-4607
Spontaneous proton transfer in Na zeolites
Authors: Benco, L Demuth, T Hafner, J Hutschka, F
Citation: L. Benco et al., Spontaneous proton transfer in Na zeolites, CHEM P LETT, 330(3-4), 2000, pp. 457-462
Spontaneous proton transfer between O-sites in zeolites
Authors: Benco, L Demuth, T Hafner, J Hutschka, F
Citation: L. Benco et al., Spontaneous proton transfer between O-sites in zeolites, CHEM P LETT, 324(5-6), 2000, pp. 373-380
Electronic structure, chemical bonding, and vibronic coupling in Mn-IV/Mn-III mixed valent LixMn2O4 spinels and their effect on the dynamics of intercalated Li: A cluster study using DFT
Authors: Atanasov, M Barras, JL Benco, L Daul, C
Citation: M. Atanasov et al., Electronic structure, chemical bonding, and vibronic coupling in Mn-IV/Mn-III mixed valent LixMn2O4 spinels and their effect on the dynamics of intercalated Li: A cluster study using DFT, J AM CHEM S, 122(19), 2000, pp. 4718-4728
Polarizable continuum model for lithium interface transitions between a liquid electrolyte and an intercalation electrode
Authors: Atanasov, M Daul, C Barras, JL Benco, L Deiss, E
Citation: M. Atanasov et al., Polarizable continuum model for lithium interface transitions between a liquid electrolyte and an intercalation electrode, SOL ST ION, 121(1-4), 1999, pp. 165-174
First principles calculation of electrode material for lithium intercalation batteries: TiS2 and LiTi2S4 cubic spinel structures
Authors: Benco, L Barras, JL Atanasov, M Daul, C Deiss, E
Citation: L. Benco et al., First principles calculation of electrode material for lithium intercalation batteries: TiS2 and LiTi2S4 cubic spinel structures, J SOL ST CH, 145(2), 1999, pp. 503-510
Bronsted acid sites in gmelinite
Authors: Benco, L Demuth, T Hafner, J Hutschka, F
Citation: L. Benco et al., Bronsted acid sites in gmelinite, J CHEM PHYS, 111(16), 1999, pp. 7537-7545
Theoretical study of the intercalation of Li into TiO2 structures
Authors: Benco, L Barras, JL Daul, CA Deiss, E
Citation: L. Benco et al., Theoretical study of the intercalation of Li into TiO2 structures, INORG CHEM, 38(1), 1999, pp. 20-28
Risultati: 1-15 |