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Results: 1-8 |
Results: 8
Calculation of the EPR g-tensors of high-spin radicals with density functional theory
Authors: Patchkovskii, S Ziegler, T
Citation: S. Patchkovskii et T. Ziegler, Calculation of the EPR g-tensors of high-spin radicals with density functional theory, J PHYS CH A, 105(22), 2001, pp. 5490-5497
Curing difficult cases in magnetic properties prediction with self-interaction corrected density functional theory
Authors: Patchkovskii, S Autschbach, J Ziegler, T
Citation: S. Patchkovskii et al., Curing difficult cases in magnetic properties prediction with self-interaction corrected density functional theory, J CHEM PHYS, 115(1), 2001, pp. 26-42
Nucleus-independent chemical shifts from semiempirical calculations
Authors: Patchkovskii, S Thiel, W
Citation: S. Patchkovskii et W. Thiel, Nucleus-independent chemical shifts from semiempirical calculations, J MOL MODEL, 6(2), 2000, pp. 67-75
Atomic scale modeling of polymerization catalysts
Authors: Woo, TK Patchkovskii, S Ziegler, T
Citation: Tk. Woo et al., Atomic scale modeling of polymerization catalysts, COMPUT SC E, 2(6), 2000, pp. 28-37
Structural origin of two paramagnetic species in six-coordinated nitrosoiron(II) porphyrins revealed by density functional theory analysis of the g tensors
Authors: Patchkovskii, S Ziegler, T
Citation: S. Patchkovskii et T. Ziegler, Structural origin of two paramagnetic species in six-coordinated nitrosoiron(II) porphyrins revealed by density functional theory analysis of the g tensors, INORG CHEM, 39(23), 2000, pp. 5354-5364
Prediction of EPR g tensors in simple d(1) metal porphyrins with density functional theory
Authors: Patchkovskii, S Ziegler, T
Citation: S. Patchkovskii et T. Ziegler, Prediction of EPR g tensors in simple d(1) metal porphyrins with density functional theory, J AM CHEM S, 122(14), 2000, pp. 3506-3516
NMR chemical shifts in MNDO approximation: Parameters and results for H, C, N, and O
Authors: Patchkovskii, S Thiel, W
Citation: S. Patchkovskii et W. Thiel, NMR chemical shifts in MNDO approximation: Parameters and results for H, C, N, and O, J COMPUT CH, 20(12), 1999, pp. 1220-1245
Prediction of electron paramagnetic resonance g-tensors of transition metal complexes using density functional theory: First applications to some axial d(1)MEX(4) systems
Authors: Patchkovskii, S Ziegler, T
Citation: S. Patchkovskii et T. Ziegler, Prediction of electron paramagnetic resonance g-tensors of transition metal complexes using density functional theory: First applications to some axial d(1)MEX(4) systems, J CHEM PHYS, 111(13), 1999, pp. 5730-5740
Risultati: 1-8 |