Jochen Autschbach
0000-0001-9392-877X
238 papers found
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Computational Study on the Selectivity of Donor/Acceptor-Substituted Rhodium Carbenoids
Combined Experimental and Computational Studies of Heterobimetallic Bi−Rh Paddlewheel Carboxylates as Catalysts for Metal Carbenoid Transformations
Charge-Transfer Excitations and Time-Dependent Density Functional Theory: Problems and Some Proposed Solutions
A New Reaction for Organoselenium Compounds: Alkyl Transfer from Diorganoselenium(IV) Dibromides to Alkenoic Acids To Give γ- and δ-Lactones
Paramagnetic Effects on the NMR Spectra of “Diamagnetic” Ruthenium(bis-phosphine)(bis-semiquinone) Complexes
NMR computations for carbon nanotubes from first principles: Present status and future directions
Modeling of the Chiroptical Response of Chiral Amino Acids in Solution Using Explicit Solvation and Molecular Dynamics
Metal−Bis(helicene) Assemblies Incorporating π-Conjugated Phosphole-Azahelicene Ligands: Impacting Chiroptical Properties by Metal Variation
Solid-State Chlorine NMR of Group IV Transition Metal Organometallic Complexes
Erratum: Two-component relativistic hybrid density functional computations of nuclear spin-spin coupling tensors using Slater-type basis sets and density-fitting techniques [J. Chem. Phys. 129, 094105 (2008)]
On the relation between time-dependent and variational density functional theory approaches for the determination of excitation energies and transition moments.
Chapter 1 Relativistic Computations of NMR Parameters from First Principles: Theory and Applications
Enhancement of IR and VCD intensities due to charge transfer
Two-component relativistic density functional method for computing nonsingular complex linear response of molecules based on the zeroth order regular approximation
Computing chiroptical properties with first-principles theoretical methods: Background and illustrative examples
Circular Dichroism of Trigonal Dihedral Chromium(III) Complexes: A Theoretical Study based on Open-Shell Time-Dependent Density Functional Theory
Ab Initio and Density Functional Theory Modeling of the Chiroptical Response of Glycine and Alanine in Solution Using Explicit Solvation and Molecular Dynamics
Analyzing Pt chemical shifts calculated from relativistic density functional theory using localized orbitals: The role of Pt 5d lone pairs
Fast generation of nonresonant and resonant optical rotatory dispersion curves with the help of circular dichroism calculations and Kramers-Kronig transformations
Computational Modeling of the Optical Rotation of Amino Acids: A New Look at an Old Rule for pH Dependence of Optical Rotation
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