Zobrazeno 1 - 10
of 33
pro vyhledávání: '"Sebastian Spicher"'
Autor:
Laura Marie Grimm, Yichuan Wang, Amrutha Prabodh, Emma Barilli, Sebastian Spicher, Zahid Hassan, Stefan Grimme, Stefan Bräse, Frank Biedermann
Publikováno v:
ChemistryEurope, Vol 2, Iss 3-4, Pp n/a-n/a (2024)
Abstract In supramolecular chemistry, the pursuit of highly efficient molecular recognition systems holds paramount significance. This study introduces new [2.2]paracyclophanes (PCP) as exceptional guest molecules for cucurbit[8]uril (CB8). This well
Externí odkaz:
https://doaj.org/article/34ed1eb4312842dcbdff8b33a954bbbf
Autor:
Stefanie A. Meißner, Theresa Eder, Tristan J. Keller, David A. Hofmeister, Sebastian Spicher, Stefan-S. Jester, Jan Vogelsang, Stefan Grimme, John M. Lupton, Sigurd Höger
Publikováno v:
Nature Communications, Vol 12, Iss 1, Pp 1-8 (2021)
Increasing the rigidity of a macromolecule while maintaining solubility is challenging. Here, the authors demonstrate covalent connection of two rigid-rod polymer chains with stiff connectors, leading to rigid ladder structures with well-defined conj
Externí odkaz:
https://doaj.org/article/10bfa95b59cd486fa2bdb2fe59ef3e03
Publikováno v:
Molecules, Vol 23, Iss 3, p 682 (2018)
Tris(2,3,5,6-tetrathiaaryl)methyl radicals, so-called trityl radicals, are emerging as spin labels for distance measurements in biological systems based on Electron Paramagnetic Resonance (EPR). Here, the synthesis and characterization of rigid model
Externí odkaz:
https://doaj.org/article/ffff61792d2647d38e72da539fe35ab2
Autor:
Yunfei Guo, Sebastian Spicher, Anna Cristadoro, Peter Deglmann, Rint P. Sijbesma, Željko Tomović
Publikováno v:
Polymer Chemistry, 14(15), 1773-1780. Royal Society of Chemistry
Poly(urethane imide)s (PUIs) with improved thermal properties and flame retardancy can be made in a direct way by the reaction of isocyanates with anhydrides to give aromatic imides. We investigated the mechanism of this reaction in the presence of w
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::eb248537cacfbdd24fa62369f0b2fd94
https://doi.org/10.1039/d3py00109a
https://doi.org/10.1039/d3py00109a
Publikováno v:
Journal of Chemical Theory and Computation. 18:3174-3189
An automated and broadly applicable workflow for the description of solvation effects in an explicit manner is introduced. This method, termed quantum cluster growth (QCG), is based on the semiempirical GFN2-xTB/GFN-FF methods, enabling efficient geo
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6e61232ee2d8f4cb1189d5f765c93c63
https://doi.org/10.1021/acs.jctc.2c00239
https://doi.org/10.1021/acs.jctc.2c00239
Publikováno v:
Journal of Computational Chemistry. 43:279-288
The recently developed efficient protocol combining implicit and explicit, accurate quantum-mechanical modeling of the condensed state (Katsyuba et al., J. Chem. Phys. 155, 024507 [2021]) is used to describe the IR spectra of liquid ethanol and its s
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6eb8e3ee6c019102512ea97e2b6299a3
https://doi.org/10.1002/jcc.26788
https://doi.org/10.1002/jcc.26788
Publikováno v:
Journal of Chemical Theory and Computation. 17:4250-4261
We present a robust and efficient method to implicitly account for solvation effects in modern semiempirical quantum mechanics and force fields. A computationally efficient yet accurate solvation model based on the analytical linearized Poisson-Boltz
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::046c7c463b965803abb2d0e6ae0d3af8
https://doi.org/10.1021/acs.jctc.1c00471
https://doi.org/10.1021/acs.jctc.1c00471
Autor:
Sebastian Spicher, Stefan Grimme
Publikováno v:
Journal of Chemical Theory and Computation. 17:1701-1714
The calculation of harmonic vibrational frequencies (HVF) to interpret infrared (IR) spectra and to convert molecular energies to free energies is one of the essential steps in computational chemistry. A prerequisite for accurate thermostatistics so
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f08a693a72bbb5fa16914930567e10bb
https://doi.org/10.1021/acs.jctc.0c01306
https://doi.org/10.1021/acs.jctc.0c01306
Publikováno v:
Chemistry (Weinheim an Der Bergstrasse, Germany)
The combination of pulsed dipolar electron paramagnetic resonance spectroscopy (PDS) with site‐directed spin labelling is a powerful tool in structural biology. Rational design of trityl‐based spin labels has enabled studying biomolecular structu
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ba5672feebd7dc5ff5d6c2c492bce4fa
http://europepmc.org/articles/PMC8048664
http://europepmc.org/articles/PMC8048664
Efficient Calculation of Small Molecule Binding in Metal–Organic Frameworks and Porous Organic Cages
Publikováno v:
The Journal of Physical Chemistry C. 124:27529-27541
The activation, storage, and separation of gases and fuels are closely related to the reduction of greenhouse gas emissions, the widespread use of renewable energies, and the application of industr...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d207b2618dbb3f2f69caa2f0682d47b4
https://doi.org/10.1021/acs.jpcc.0c08617
https://doi.org/10.1021/acs.jpcc.0c08617