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Results:
1-12
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Results: 12
Authors:
Velde, GT
Bickelhaupt, FM
Baerends, EJ
Guerra, CF
Van Gisbergen, SJA
Snijders, JG
Ziegler, T
Citation: Gt. Velde et al., Chemistry with ADF, J COMPUT CH, 22(9), 2001, pp. 931-967
Authors:
Diefenbach, A
Bickelhaupt, FM
Citation: A. Diefenbach et Fm. Bickelhaupt, Oxidative addition of Pd to C-H, C-C and C-Cl bonds: Importance of relativistic effects in DFT calculations, J CHEM PHYS, 115(9), 2001, pp. 4030-4040
Authors:
Neumuller, B
Schmock, F
Kirmse, R
Voigt, A
Diefenbach, A
Bickelhaupt, FM
Dehnicke, K
Citation: B. Neumuller et al., (Ph4P)S-6 - A compound containing the cyclic radical anion S-6(.-), ANGEW CHEM, 39(24), 2000, pp. 4580
Authors:
Bickelhaupt, FM
Baerends, EJ
Citation: Fm. Bickelhaupt et Ej. Baerends, Kohn-Sham density functional theory: Predicting and understanding chemistry, REV COMP CH, 15, 2000, pp. 1-86
Authors:
Giju, KT
Bickelhaupt, FM
Frenking, G
Citation: Kt. Giju et al., Structure and bonding of transition metal-boryl compounds. Theoretical study of [(PH3)(2)(CO)ClOs-BR2] and [(PH3)(2)(CO)(2)ClOs-BR2] (BR2 = BH2, BF2,B(OH)(2), B(OCH=CHO), Bcat), INORG CHEM, 39(21), 2000, pp. 4776-4785
Authors:
Diefenbach, A
Bickelhaupt, FM
Frenking, G
Citation: A. Diefenbach et al., The nature of the transition metal-carbonyl bond and the question about the valence orbitals of transition metals. A bond-energy decomposition analysis of TM(CO)(6)(q) (TMq = Hf-_(2-), Ta-, W, Re+, Os2+, Ir3+), J AM CHEM S, 122(27), 2000, pp. 6449-6458
Authors:
Guerra, CF
Bickelhaupt, FM
Snijders, JG
Baerends, EJ
Citation: Cf. Guerra et al., Hydrogen bonding in DNA base pairs: Reconciliation of theory and experiment, J AM CHEM S, 122(17), 2000, pp. 4117-4128
Authors:
Bickelhaupt, FM
Diefenbach, A
de Visser, SP
de Koning, LJ
Nibbering, NMM
Citation: Fm. Bickelhaupt et al., Nature of the three-electron bond in H2S therefore SH2+, J PHYS CH A, 102(47), 1999, pp. 9549-9553
Authors:
Guerra, CF
Bickelhaupt, FM
Snijders, JG
Baerends, EJ
Citation: Cf. Guerra et al., The nature of the hydrogen bond in DNA base pairs: The role of charge transfer and resonance assistance, CHEM-EUR J, 5(12), 1999, pp. 3581-3594
Authors:
Bickelhaupt, FM
Bickelhaupt, F
Citation: Fm. Bickelhaupt et F. Bickelhaupt, 1,4-Diphosphabutadiyne: A realistic target for synthesis? A theoretical investigation of C2P2, C2N2, [Cr(CO)(5)PCCP], and [(CO)(5)Cr(PCCP)Cr(CO)(5)], CHEM-EUR J, 5(1), 1999, pp. 162-174
Authors:
Bickelhaupt, FM
Citation: Fm. Bickelhaupt, Understanding reactivity with Kohn-Sham molecular orbital theory: E2-S(N)2mechanistic spectrum and other concepts, J COMPUT CH, 20(1), 1999, pp. 114-128
Authors:
Diefenbach, A
Bickelhaupt, FM
Citation: A. Diefenbach et Fm. Bickelhaupt, Coordination behaviour of the isolobal phosphoraneiminato and cyclopentadienyl ligands in TiCl3(NPH3), TiCl3Cp, ReO3(NPH3), and ReO3Cp, Z ANORG A C, 625(6), 1999, pp. 892-900
Risultati:
1-12
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