Caspar Jonas Schattenberg

Revisiting Gauge-Independent Kinetic Energy Densities in Meta-GGAs and Local Hybrid Calculations of Magnetizabilities

• Caspar J. Schattenberg; Artur Wodyński; Hugo Åström; Dage Matts Börje Sundholm; Martin Prof. Dr. Kaupp; Susi Lehtola

The Journal of Physical Chemistry A 2023

Systematic Evaluation of Modern Density Functional Methods for the Computation of NMR Shifts of 3d Transition-Metal Nuclei

• Caspar Jonas Schattenberg; Morten Lehmann; Michael Bühl; Martin Kaupp

Journal of Chemical Theory and Computation 2022

Unusually Large Effects of Charge‐assisted C−H⋅⋅⋅F Hydrogen Bonds to Anionic Fluorine in Organic Solvents: Computational Study of 19F NMR Shifts versus Thermochemistry

• Martin Prof. Dr. Kaupp; Caspar J. Schattenberg; Robert Müller; Marc Reimann

ChemistryOpen 2022

Extended Benchmark Set of Main-Group Nuclear Shielding Constants and NMR Chemical Shifts and Its Use to Evaluate Modern DFT Methods

• Caspar Jonas Schattenberg; Martin Kaupp

Journal of Chemical Theory and Computation 2021

Effect of the Current Dependence of Tau-Dependent Exchange-Correlation Functionals on Nuclear Shielding Calculations

• Caspar Jonas Schattenberg; Martin Kaupp

Journal of Chemical Theory and Computation 2021

Implementation and Validation of Local Hybrid Functionals with Calibrated Exchange-Energy Densities for Nuclear Shielding Constants

• Caspar Jonas Schattenberg; Martin Kaupp

The Journal of Physical Chemistry A 2021

An Efficient Coupled-Perturbed Kohn–Sham Implementation of NMR Chemical Shift Computations with Local Hybrid Functionals and Gauge-Including Atomic Orbitals

• Caspar Jonas Schattenberg; Kevin Reiter; Florian Weigend; Martin Kaupp

Journal of Chemical Theory and Computation 2020

Nuclear Spin–Spin Couplings: Efficient Evaluation of Exact Exchange and Extension to Local Hybrid Functionals

• Fabian Mack; Caspar J. Schattenberg; Martin Kaupp; Florian Weigend

The Journal of Physical Chemistry A 2020

Improved Access to Organo‐Soluble Di‐ and Tetrafluoridochlorate(I)/(III) Salts

• P. Pröhm; J. R. Schmid; K. Sonnenberg; P. Voßnacker; S. Steinhauer; C. J. Schattenberg; R. Müller; M. Kaupp; S. Riedel

Angewandte Chemie International Edition 2020

Lessons from the Spin-Polarization/Spin-Contamination Dilemma of Transition-Metal Hyperfine Couplings for the Construction of Exchange-Correlation Functionals

• Caspar J. Schattenberg; Toni M. Maier; Martin Kaupp

Journal of Chemical Theory and Computation 2018

A Computational Modeling Approach Predicts Interaction of the Antifungal Protein AFP from Aspergillus giganteus with Fungal Membranes via Its γ-Core Motif

• Tillmann Utesch; Alejandra de Miguel Catalina; Caspar Schattenberg; Norman Paege; Peter Schmieder; Eberhard Krause; Yinglong Miao; J. Andrew McCammon; Vera Meyer; Sascha Jung; Maria Andrea Mroginski

mSphere 2018

An Isolable Silicon Dicarbonate Complex from Carbon Dioxide Activation with a Silylone

• Alexander Burchert; Shenglai Yao; Robert Müller; Caspar Schattenberg; Yun Xiong; Martin Kaupp; Matthias Driess

Angewandte Chemie International Edition 2017

Taming Silicon Congeners of CO and CO2: Synthesis of Monomeric SiII and SiIV Chalcogenide Complexes

• Alexander Burchert; Robert Müller; Shenglai Yao; Caspar Schattenberg; Yun Xiong; Martin Kaupp; Matthias Driess

Angewandte Chemie International Edition 2017

Reactivity of the Sterically Demanding Siloxanediol Mes2Si(OH)(μ‐O)Si(OH)Mes2 Towards Water and Ether Molecules

• Philipp Roesch; Ulrike Warzok; Martin Enke; Robert Müller; Caspar Schattenberg; Christoph A. Schalley; Martin Kaupp; Thomas Braun; Philipp Wittwer

Chemistry – A European Journal 2017