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Results: 1-9 |
Results: 9
Solvation effects on the S(N)2 reaction between CH3Cl and Cl- in water
Authors: Ensing, B Meijer, EJ Blochl, PE Baerends, EJ
Citation: B. Ensing et al., Solvation effects on the S(N)2 reaction between CH3Cl and Cl- in water, J PHYS CH A, 105(13), 2001, pp. 3300-3310
Monomer capture in Brookhart's Ni(II) diimine olefin polymerization catalyst: Static and dynamic quantum mechanics/molecular mechanics study
Authors: Woo, TK Blochl, PE Ziegler, T
Citation: Tk. Woo et al., Monomer capture in Brookhart's Ni(II) diimine olefin polymerization catalyst: Static and dynamic quantum mechanics/molecular mechanics study, J PHYS CH A, 104(1), 2000, pp. 121-129
Phosphane lone-pair energies as a measure of ligand donor strengths and relation to activation energies
Authors: Senn, HM Deubel, DV Blochl, PE Togni, A Frenking, G
Citation: Hm. Senn et al., Phosphane lone-pair energies as a measure of ligand donor strengths and relation to activation energies, J MOL ST-TH, 506, 2000, pp. 233-242
Towards solvation simulations with a combined ab initio molecular dynamicsand molecular mechanics approach
Authors: Woo, TK Blochl, PE Ziegler, T
Citation: Tk. Woo et al., Towards solvation simulations with a combined ab initio molecular dynamicsand molecular mechanics approach, J MOL ST-TH, 506, 2000, pp. 313-334
First-principles calculations of defects in oxygen-deficient silica exposed to hydrogen
Authors: Blochl, PE
Citation: Pe. Blochl, First-principles calculations of defects in oxygen-deficient silica exposed to hydrogen, PHYS REV B, 62(10), 2000, pp. 6158-6179
Toward an alkene hydroamination catalyst: Static and dynamic ab initio DFTstudies
Authors: Senn, HM Blochl, PE Togni, A
Citation: Hm. Senn et al., Toward an alkene hydroamination catalyst: Static and dynamic ab initio DFTstudies, J AM CHEM S, 122(17), 2000, pp. 4098-4107
Aspects of defects in silica related to dielectric breakdown of gate oxides in MOSFETs
Authors: Blochl, PE Stathis, JH
Citation: Pe. Blochl et Jh. Stathis, Aspects of defects in silica related to dielectric breakdown of gate oxides in MOSFETs, PHYSICA B, 274, 1999, pp. 1022-1026
First-principles molecular dynamics study of small molecules in zeolites
Authors: Schwarz, K Nusterer, E Blochl, PE
Citation: K. Schwarz et al., First-principles molecular dynamics study of small molecules in zeolites, CATAL TODAY, 50(3-4), 1999, pp. 501-509
Hydrogen electrochemistry and stress-induced leakage current in silica
Authors: Blochl, PE Stathis, JH
Citation: Pe. Blochl et Jh. Stathis, Hydrogen electrochemistry and stress-induced leakage current in silica, PHYS REV L, 83(2), 1999, pp. 372-375
Risultati: 1-9 |