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Journal Article (69)
2021
Journal Article
43 (1), pp. A415 - A445 (2021)
Regularization of Poisson-Boltzmann Type Equations with Singular Source Terms Using the Range-Separated Tensor Format. SIAM Journal on Scientific Computing
Journal Article
22 (6), 3078 (2021)
Accurate Receptor-Ligand Binding Free Energies from Fast QM Conformational Chemical Space Sampling. International Journal of Molecular Sciences
Journal Article
11, pp. 590 - 594 (2021)
Solvent Selection in Homogeneous Catalysis—Optimization of Kinetics and Reaction Performance. ACS Catalysis
Journal Article
503, 111429 (2021)
Solvent effects in hydroformylation of long-chain olefins. Molecular Catalysis
Journal Article
230, 116187 (2021)
Kinetics of the Reductive Amination of 1-Undecanal in Thermomorphic Multicomponent System. Chemical Engineering Science
Journal Article
6, pp. 4192 - 4203 (2021)
Switching Site Reactivity in Hydrogenase Model Systems by Introducing a Pendant Amine Ligand. ACS Omega 2020
Journal Article
21 (7), pp. 1007 - 1021 (2020)
Chemical-Shift Perturbations Reflect Bile Acid Binding to Norovirus Coat Protein - Recognition Comes in Different Flavors. ChemBioChem: A European Journal of Chemical Biology
Journal Article
295 (20), pp. 6972 - 6982 (2020)
Activation and selectivity of OTUB-1 and OTUB-2 deubiquitinylases. Journal of Biological Chemistry
Journal Article
32 (40), 404002 (2020)
Modulation of Jahn-Teller Distortion and Electromechanical Response in a Mn3+ Spin Crossover Complex. Journal of Physics: Condensed Matter
Journal Article
23 (1-4), 15, 19 pages (2020)
Fast Solution of the Linearized Poisson-Boltzmann Equation with nonaffine Parametrized Boundary Conditions Using the Reduced Basis Method. Computing and Visualization in Science 2019
Journal Article
9, pp. 4308 - 4319 (2019)
In Situ Infrared Spectroscopy as a Tool for Monitoring Molecular Catalyst for Hydroformylation in Continuous Processes. ACS Catalysis
Journal Article
10 (3), pp. 227 - 242 (2019)
Recognition and stabilization of geranylgeranylated human Rab5 by the GDP Dissociation Inhibitor (GDI). Small GTPases
Journal Article
11 (19), pp. 4894 - 4906 (2019)
Mechanism and Control of the Palladium-Catalyzed Alkoxycarbonylation of Oleochemicals from Sustainable Sources. ChemCatChem
Journal Article
86, pp. 264 - 277 (2019)
Targeting the NF-κB/IκBα complex via fragment-based E-Pharmacophore virtual screening and binary QSAR models. Journal of Molecular Graphics and Modelling
Journal Article
7 (1), pp. 1028 - 1037 (2019)
Solvation and Dynamics of CO2 in Aqueous Alkanolamine Solutions. ACS Sustainable Chemistry & Engineering
Journal Article
21, pp. 18386 - 18392 (2019)
The effect of CO2 loading on alkanolamine absorbents in aqueous solutions. Physical Chemistry Chemical Physics
Journal Article
20 (19), 4773 (2019)
Structure and Dynamics of Mono- vs. Doubly Lipidated Rab5 in Membranes. International Journal of Molecular Sciences
Journal Article
123 (43), pp. 9321 - 9327 (2019)
Toward a Molecular Reorganization Energy-Based Analysis of Third- Order Nonlinear Optical Properties of Polymethine Dyes and J‑Aggregates. The Journal of Physical Chemistry A
Journal Article
48 (18), 5939, pp. 5933 (2019)
Restricted rotation of an Fe(CO)2(PL3)-subunit in [FeFe]-hydrogenase active site mimics by intramolecular ligation. Dalton Transactions
Journal Article
9 (12), 665 (2019)
Intermolecular Interactions in Molecular Organic Crystals upon Relaxation of Lattice Parameters. Crystals