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Results: 1-25 | 26-50 | 51-67
Results: 1-25/67
Chemical involvement of solvent water molecules in elementary steps of thefenton oxidation reaction
Authors: Ensing, B Buda, F Blochl, P Baerends, EJ
Citation: B. Ensing et al., Chemical involvement of solvent water molecules in elementary steps of thefenton oxidation reaction, ANGEW CHEM, 40(15), 2001, pp. 2893-2895
The failure of generalized gradient approximations (GGAs) and meta-GGAs for the two-center three-electron bonds in He-2(+), (H2O)(2)(+), and (NH3)(2)(+)
Authors: Gruning, M Gritsenko, OV van Gisbergen, SJA Baerends, EJ
Citation: M. Gruning et al., The failure of generalized gradient approximations (GGAs) and meta-GGAs for the two-center three-electron bonds in He-2(+), (H2O)(2)(+), and (NH3)(2)(+), J PHYS CH A, 105(40), 2001, pp. 9211-9218
Ground and excited states of zinc phthalocyanine studied by density functional methods
Authors: Ricciardi, G Rosa, A Baerends, EJ
Citation: G. Ricciardi et al., Ground and excited states of zinc phthalocyanine studied by density functional methods, J PHYS CH A, 105(21), 2001, pp. 5242-5254
g- and a-tensor calculations in the zero-order approximation for relativistic effects of Ni complexes Ni(mnt)(2)(-) and Ni(CO)(3)H as model complexesfor the active center of [NiFe]-hydrogenase
Authors: Stein, M van Lenthe, E Baerends, EJ Lubitz, W
Citation: M. Stein et al., g- and a-tensor calculations in the zero-order approximation for relativistic effects of Ni complexes Ni(mnt)(2)(-) and Ni(CO)(3)H as model complexesfor the active center of [NiFe]-hydrogenase, J PHYS CH A, 105(2), 2001, pp. 416-425
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
The optical spectra of NiP, NiPz, NiTBP, and NiPc: Electronic effects of meso-tetraaza substitution and tetrabenzo annulation
Authors: Rosa, A Ricciardi, G Baerends, EJ van Gisbergen, SJA
Citation: A. Rosa et al., The optical spectra of NiP, NiPz, NiTBP, and NiPc: Electronic effects of meso-tetraaza substitution and tetrabenzo annulation, J PHYS CH A, 105(13), 2001, pp. 3311-3327
Orbital structure of the Kohn-Sham exchange potential and exchange kernel and the field-counteracting potential for molecules in an electric field - art. no. 042506
Authors: Gritsenko, OV Baerends, EJ
Citation: Ov. Gritsenko et Ej. Baerends, Orbital structure of the Kohn-Sham exchange potential and exchange kernel and the field-counteracting potential for molecules in an electric field - art. no. 042506, PHYS REV A, 6404(4), 2001, pp. 2506
Influence of the exchange-correlation potential in density-functional calculations on polarizabilities and absorption spectra of alkali-metal clusters - art. no. 063201
Authors: van Gisbergen, SJA Pacheco, JM Baerends, EJ
Citation: Sja. Van Gisbergen et al., Influence of the exchange-correlation potential in density-functional calculations on polarizabilities and absorption spectra of alkali-metal clusters - art. no. 063201, PHYS REV A, 6306(6), 2001, pp. 3201
DFT study of the active intermediate in the Fenton reaction
Authors: Buda, F Ensing, B Gribnau, MCM Baerends, EJ
Citation: F. Buda et al., DFT study of the active intermediate in the Fenton reaction, CHEM-EUR J, 7(13), 2001, pp. 2775-2783
Chemistry with ADF
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
Transient CO adsorption and the catalytic properties of surfaces - art. no. 081404
Authors: Rocca, M Vattuone, L Savio, I de Mongeot, FB Valbusa, U Comelli, G Lizzit, S Baraldi, A Paolucci, G Groeneveld, JA Baerends, EJ
Citation: M. Rocca et al., Transient CO adsorption and the catalytic properties of surfaces - art. no. 081404, PHYS REV B, 6308(8), 2001, pp. 1404
Exact exchange-correlation treatment of dissociated H-2 in density functional theory - art. no. 133004
Authors: Baerends, EJ
Citation: Ej. Baerends, Exact exchange-correlation treatment of dissociated H-2 in density functional theory - art. no. 133004, PHYS REV L, 8713(13), 2001, pp. 3004
Shape corrections to exchange-correlation potentials by gradient-regulatedseamless connection of model potentials for inner and outer region
Authors: Gruning, M Gritsenko, OV van Gisbergen, SJA Baerends, EJ
Citation: M. Gruning et al., Shape corrections to exchange-correlation potentials by gradient-regulatedseamless connection of model potentials for inner and outer region, J CHEM PHYS, 114(2), 2001, pp. 652-660
Vibrational de-excitation of v=1 H-2 during collisions with a Cu(100) surface
Authors: Mowrey, RC McCormack, DA Kroes, GJ Baerends, EJ
Citation: Rc. Mowrey et al., Vibrational de-excitation of v=1 H-2 during collisions with a Cu(100) surface, J CHEM PHYS, 114(17), 2001, pp. 7581-7592
An evaluation of the density functional approach in the zero order regularapproximation for relativistic effects: Magnetic interactions in small metal compounds
Authors: Belanzoni, P van Lenthe, E Baerends, EJ
Citation: P. Belanzoni et al., An evaluation of the density functional approach in the zero order regularapproximation for relativistic effects: Magnetic interactions in small metal compounds, J CHEM PHYS, 114(10), 2001, pp. 4421-4433
Rovibrationally inelastic scattering of (v=1, j=1) H-2 from Cu(100) experiment and theory
Authors: Watts, E Sitz, GO McCormack, DA Kroes, GJ Olsen, RA Groeneveld, JA Van Stralen, JNP Baerends, EJ Mowrey, RC
Citation: E. Watts et al., Rovibrationally inelastic scattering of (v=1, j=1) H-2 from Cu(100) experiment and theory, J CHEM PHYS, 114(1), 2001, pp. 495-503
Mechanistic aspects of the reversible binding of SO2 on arylplatinum complexes: Experimental and ab initio studies
Authors: Albrecht, M Gossage, RA Frey, U Ehlers, AW Baerends, EJ Merbach, AE van Koten, G
Citation: M. Albrecht et al., Mechanistic aspects of the reversible binding of SO2 on arylplatinum complexes: Experimental and ab initio studies, INORG CHEM, 40(5), 2001, pp. 850-855
EPR characteristics of the [(NC)(5)M(NO)](3-) ions (M = Fe, Ru, Os). Experimental and DFT study establishing NO center dot as a ligand
Authors: Wanner, M Scheiring, T Kaim, W Slep, LD Baraldo, LM Olabe, JA Zalis, S Baerends, EJ
Citation: M. Wanner et al., EPR characteristics of the [(NC)(5)M(NO)](3-) ions (M = Fe, Ru, Os). Experimental and DFT study establishing NO center dot as a ligand, INORG CHEM, 40(22), 2001, pp. 5704
Six-dimensional quantum dynamics of scattering of (v=0, j=0) H-2 from Pt(111): comparison to experiment and to classical dynamics results
Authors: Pjiper, E Somers, MF Kroes, GJ Olsen, RA Baerends, EJ Busnengo, HF Salin, A Lemoine, D
Citation: E. Pjiper et al., Six-dimensional quantum dynamics of scattering of (v=0, j=0) H-2 from Pt(111): comparison to experiment and to classical dynamics results, CHEM P LETT, 347(4-6), 2001, pp. 277-284
Molecular knife throwing: aiming for dissociation at specific surface sites through state-selection (vol 328, pg 317, 2000)
Authors: McCormack, DA Kroes, GJ Olsen, RA Groeneveld, JA van Stralen, JNP Baerends, EJ Mowrey, RC
Citation: Da. Mccormack et al., Molecular knife throwing: aiming for dissociation at specific surface sites through state-selection (vol 328, pg 317, 2000), CHEM P LETT, 346(3-4), 2001, pp. 347-348
Relativistic DFT calculations of the paramagnetic intermediates of [NiFe] hydrogenase. Implications for the enzymatic mechanism
Authors: Stein, M van Lenthe, E Baerends, EJ Lubitz, W
Citation: M. Stein et al., Relativistic DFT calculations of the paramagnetic intermediates of [NiFe] hydrogenase. Implications for the enzymatic mechanism, J AM CHEM S, 123(24), 2001, pp. 5839-5840
Perspective on "Self-consistent equations including exchange and correlation effects" - Kohn W, Sham LJ (1965) Phys Rev A 140 : 133-1138
Authors: Baerends, EJ
Citation: Ej. Baerends, Perspective on "Self-consistent equations including exchange and correlation effects" - Kohn W, Sham LJ (1965) Phys Rev A 140 : 133-1138, THEOR CH AC, 103(3-4), 2000, pp. 265-269
Quantum dynamics of the dissociation of H-2 on Cu(100): Dependence of the site-reactivity on initial rovibrational state
Authors: McCormack, DA Kroes, GJ Olsen, RA Groeneveld, JA van Stralen, JNP Baerends, EJ Mowrey, RC
Citation: Da. Mccormack et al., Quantum dynamics of the dissociation of H-2 on Cu(100): Dependence of the site-reactivity on initial rovibrational state, FARADAY DIS, (117), 2000, pp. 109-132
Insertion of isonitrile into the Mo-C bond of [MoCp2(CH3)(CNH)](+): a density functional study
Authors: Calhorda, MJ Lopes, PEM Baerends, EJ
Citation: Mj. Calhorda et al., Insertion of isonitrile into the Mo-C bond of [MoCp2(CH3)(CNH)](+): a density functional study, NEW J CHEM, 24(5), 2000, pp. 289-293
Relativistic calculations to assess the ability of the generalized gradient approximation to reproduce trends in cohesive properties of solids
Authors: Philipsen, PHT Baerends, EJ
Citation: Pht. Philipsen et Ej. Baerends, Relativistic calculations to assess the ability of the generalized gradient approximation to reproduce trends in cohesive properties of solids, PHYS REV B, 61(3), 2000, pp. 1773-1778
Risultati: 1-25 | 26-50 | 51-67