Jochen Autschbach
0000-0001-9392-877X
238 papers found
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Theoretical Methods of Potential Use for Studies of Inorganic Reaction Mechanisms
Density Functional Calculation of the Electronic Circular Dichroism Spectra of the Transition Metal Complexes [M(phen)3]2+(M = Fe, Ru, Os)
Density Functional Study of H−D Coupling Constants in Heavy Metal Dihydrogen and Dihydride Complexes: The Role of Geometry, Spin−Orbit Coupling, and Gradient Corrections in the Exchange-Correlation Kernel
The ?Invisible?13C NMR Chemical Shift of the Central Carbon Atom in [(Ph3PAu)6C]2+: A Theoretical Investigation
Theory and method for calculating resonance Raman scattering from resonance polarizability derivatives
Calculation of optical rotation with time-periodic magnetic-field-dependent basis functions in approximate time-dependent density-functional theory
Importance of vibronic effects on the circular dichroism spectrum of dimethyloxirane
Finite lifetime effects on the polarizability within time-dependent density-functional theory
On the Origin of Optical Activity in Tris-diamine Complexes of Co(III) and Rh(III): A Simple Model Based on Time-Dependent Density Function Theory
Calculation of Verdet constants with time-dependent density functional theory: Implementation and results for small molecules
NMR Properties of Platinum?Thallium Bonded Complexes: Analysis of Relativistic Density Functional Theory Results
Calculation of the A term of magnetic circular dichroism based on time dependent-density functional theory I. Formulation and implementation
Solvent Effects on195Pt and205Tl NMR Chemical Shifts of the Complexes[(NC)5PtTl(CN)n]n− (n=0–3), and[(NC)5PtTlPt(CN)5]3− Studied by Relativistic Density Functional Theory
The accuracy of hyperfine integrals in relativistic NMR computations based on the zeroth-order regular approximation
A gauge-origin independent expression for the Verdet constant within the time-dependent density functional theory
The Calculation of NMR Parameters in Transition Metal Complexes
Properties of WAu12
On the Origin of the Optical Activity in the d−d Transition Region of Tris-Bidentate Co(III) and Rh(III) Complexes
A Theoretical Study of the NMR Spin—Spin Coupling Constants of the Complexes [(NC)5Pt—Tl(CN)n]n- (n = 0—3) and [(NC)5Pt—Tl—Pt(CN)5]3-: A Lesson on Environmental Effects.
Density Functional Calculations on Electronic Circular Dichroism Spectra of Chiral Transition Metal Complexes
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