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A blue zinc complex of a dioxobilin-type pink chlorophyll catabolite exhibiting bright chelation-enhanced red fluorescence
In: European journal of inorganic chemistry, 2021 (2021), 20, Seite 1904-1912Wiley, 2021 - Volltext verfügbar
Accessing position space wave functions in band structure calculations of periodic systems - a generalized, adapted Numerov Implementation for one-, two-, [...]
In: Journal of the American Chemical Society, 14 (2023), 33, Seite 7395-7403ACS Publications, 2023 - Volltext verfügbar
Assessing the predictability of anharmonic vibrational modes at the example of hydroxyl groups - ad hoc construction of localised modes and the influence [...]
In: Physical Chemistry Chemical Physics, (2017), 19, S. 11990-12001RSC Publishing, 2017 - Volltext verfügbar
Bispecific antibodies - effects of point mutations on CH3-CH3 interface stability
In: Protein Engineering, Design & Selection (PEDS), 35 (2022), Artikel-ID gzac012, Seite 1-12Oxford : Oxford University Press, 2022 - Volltext verfügbar
Can't we negotiate the importance of electron correlation? HF vs RIMP2 in ab initio quantum mechanical charge field molecular dynamics simulations of Cu+ [...]
In: Journal of molecular liquids, 347 (2022), Artikel-ID 118286, Seite 1-11Elsevier, 2022 - Volltext verfügbar
Cobaltocenylidene: A Mesoionic Metalloceno Carbene, Stabilized in a Gold(III) Complex
In: Chemistry - A European Journal, 24 (2018), 13, S. 3165-3169Wiley, 2018 - Volltext verfügbar
Comparing antibody interfaces to inform rational design of new antibody formats
In: Frontiers in molecular biosciences, 9 (2022), Artikel-ID 812750, Seite 1-14Frontiers, 2022 - Volltext verfügbar
Cu[B2(SO4)4] and Cu[B(SO4)2(HSO4)] - Two Silicate Analogue Borosulfates Differing in their Dimensionality: A Comparative Study of Stability and Acidit [...]
In: Angewandte Chemie International Edition, 57 (2018), 30, S. 9548-9552Wiley, 2018 - Volltext verfügbar
Deciphering structural and dynamical properties of hydrated cobalt porphyrins via ab initio quantum mechanical charge field molecular dynamics simulat [...]
In: The journal of physical chemistry B, 127 (2023), 22, Seite 5072-5083ACS Publications, 2023 - Volltext verfügbar
Evolution of the immunoglobulin isotypes - variations of biophysical properties among animal classes
In: Biomolecules, 13 (2023), 5 Artikel-ID 801, Seite 1-19MDPI AG, 2023 - Volltext verfügbar
First ternary tungsten tellurate(IV) WTe2O7 with unique crystal structure type
In: Dalton transactions, 52 (2023), 8, Seite 2243-2254Royal Society of Chemistry, 2023 - Volltext verfügbar
From blue jeans to luminescent materials: designing thioindigo-based red-fluorescent hybrid systems
In: The journal of physical chemistry C, 127 (2023), 31, Seite 15657-15668ACS Publications, 2023 - Volltext verfügbar
From vibrational spectroscopy and quantum tunnelling to periodic band structures - a self-supervised, all-purpose neural network approach to general quantum [...]
In: Physical Chemistry Chemical Physics, 24 (2022), 41, Seite 25191-25202Royal Society of Chemistry, 2022 - Volltext verfügbar
Fundamental study of the optical and vibrational properties of Fx-AZB@MOF systems as functions of dye substitution and the loading amount
In: Langmuir, 38 (2022), 14, Seite 4295-4309ACS Publications, 2022 - Volltext verfügbar
Grid inhomogeneous solvation theory for cross-solvation in rigid solvents
In: The journal of chemical physics, 156 (2022), 20 Artikel-ID 204101, Seite 1-11AIP Publishing, 2022 - Volltext verfügbar
Hartree-Fock energy decomposition
the key to understand electron correlation in atoms and moleculesInnsbruck, July 2021 - Volltext verfügbar
High intrinsic oncogenic potential in the Myc-box-deficient Hydra Myc3 protein
In: Cells, 12 (2023), 9 Artikel-ID 1265, Seite 1-21MDPI AG, 2023 - Volltext verfügbar
High-pressure synthesis, structure, IR spectroscopy, and theoretical calculations of the new silver tetraborate Ag2B4O7 with a unique crystal structur [...]
In: European journal of inorganic chemistry, 26 (2023), 21, Artikel-ID e202300120, Seite 1-9Wiley, 2023 - Volltext verfügbar
Implementation of the freely jointed chain model to assess kinetics and thermodynamics of thermosensitive coil - globule transition by Markov states
In: The journal of physical chemistry part B, 125 (2021), 18, Seite 4898-4909American Chemical Society, 2021 - Volltext verfügbar
Increase of radiative forcing through midinfrared absorption by stable CO2 dimers?
In: The journal of physical chemistry A, 126 (2022), 19, Seite 2966-2975ACS Publications, 2022
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