Jochen Autschbach
0000-0001-9392-877X
238 papers found
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Electric Field Gradients Calculated from Two-Component Hybrid Density Functional Theory Including Spin−Orbit Coupling
Novel Pathways for Enhancing Nonlinearity of Organics Utilizing Metal Clusters
Calculation of the Vibrationally Resolved, Circularly Polarized Luminescence of d-Camphorquinone and (S,S)-trans-β-Hydrindanone
Molecular orbital analysis of the inverse halogen dependence of nuclear magnetic shielding in LaX3, X = F, Cl, Br, I
Microscopic cascading of second-order molecular nonlinearity: new design principles for enhancing third-order nonlinearity
Probing the Solvent Shell with195Pt Chemical Shifts: Density Functional Theory Molecular Dynamics Study of PtIIand PtIVAnionic Complexes in Aqueous Solution
Analysis of electric field gradient tensors at quadrupolar nuclei in common structural motifs
Electronic Structure and Circular Dichroism of Tris(bipyridyl) Metal Complexes within Density Functional Theory
Time-Dependent Density Functional Response Theory for Electronic Chiroptical Properties of Chiral Molecules
Toward a generalization of the Clough-Lutz-Jirgensons effect: Chiral organic acids with alkyl, hydroxyl, and halogen substituents
Theoretical studies of surface enhanced hyper-Raman spectroscopy: The chemical enhancement mechanism
Analyzing molecular static linear response properties with perturbed localized orbitals
Assembly of π-Conjugated Phosphole Azahelicene Derivatives into Chiral Coordination Complexes: An Experimental and Theoretical Study
Relativistic Effects on Magnetic Resonance Parameters and Other Properties of Inorganic Molecules and Metal Complexes
Relativistic Zeroth-Order Regular Approximation Combined with Nonhybrid and Hybrid Density Functional Theory: Performance for NMR Indirect Nuclear Spin−Spin Coupling in Heavy Metal Compounds
Accurate dipole polarizabilities for water clusters n=2-12 at the coupled-cluster level of theory and benchmarking of various density functionals
Metallahelicenes: Easily Accessible Helicene Derivatives with Large and Tunable Chiroptical Properties
Is charge transfer transitions really too difficult for standard density functionals or are they just a problem for time-dependent density functional theory based on a linear response approach
Experimental and theoretical investigations of selenium nuclear magnetic shielding tensors in Se–N heterocycles
Magnitude of Finite-Nucleus-Size Effects in Relativistic Density Functional Computations of Indirect NMR Nuclear Spin-Spin Coupling Constants
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