Search Results - "Spicher, Sebastian"

Efficient Calculation of Small Molecule Binding in Metal–Organic Frameworks and Porous Organic Cages by Spicher, Sebastian, Bursch, Markus, Grimme, Stefan

“…The activation, storage, and separation of gases and fuels are closely related to the reduction of greenhouse gas emissions, the widespread use of renewable…”
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Extended tight‐binding quantum chemistry methods by Bannwarth, Christoph, Caldeweyher, Eike, Ehlert, Sebastian, Hansen, Andreas, Pracht, Philipp, Seibert, Jakob, Spicher, Sebastian, Grimme, Stefan

“…This review covers a family of atomistic, mostly quantum chemistry (QC) based semiempirical methods for the fast and reasonably accurate description of large…”
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Nanoscale π-conjugated ladders by Meißner, Stefanie A., Eder, Theresa, Keller, Tristan J., Hofmeister, David A., Spicher, Sebastian, Jester, Stefan-S., Vogelsang, Jan, Grimme, Stefan, Lupton, John M., Höger, Sigurd

“…It is challenging to increase the rigidity of a macromolecule while maintaining solubility. Established strategies rely on templating by dendrons, or by…”
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Pulsed EPR Dipolar Spectroscopy under the Breakdown of the High‐Field Approximation: The High‐Spin Iron(III) Case by Abdullin, Dinar, Matsuoka, Hideto, Yulikov, Maxim, Fleck, Nico, Klein, Christoph, Spicher, Sebastian, Hagelueken, Gregor, Grimme, Stefan, Lützen, Arne, Schiemann, Olav

“…Pulsed EPR dipolar spectroscopy (PDS) offers several methods for measuring dipolar coupling and thus the distance between electron‐spin centers. To date, PDS…”
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Synthesis of Nanometer Sized Bis- and Tris-trityl Model Compounds with Different Extent of Spin-Spin Coupling by Jassoy, J Jacques, Meyer, Andreas, Spicher, Sebastian, Wuebben, Christine, Schiemann, Olav

“…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…”
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Robust Atomistic Modeling of Materials, Organometallic, and Biochemical Systems by Spicher, Sebastian, Grimme, Stefan

“…Modern chemistry seems to be unlimited in molecular size and elemental composition. Metal‐organic frameworks or biological macromolecules involve complex…”
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Fluorescent Paracyclophanes: Unveiling Ultra‐Strong Binding with Cucurbit[8]uril in Aqueous Environments by Grimm, Laura Marie, Wang, Yichuan, Prabodh, Amrutha, Barilli, Emma, Spicher, Sebastian, Hassan, Zahid, Grimme, Stefan, Bräse, Stefan, Biedermann, Frank

“…In supramolecular chemistry, the pursuit of highly efficient molecular recognition systems holds paramount significance. This study introduces new…”
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Single-Point Hessian Calculations for Improved Vibrational Frequencies and Rigid-Rotor-Harmonic-Oscillator Thermodynamics by Spicher, Sebastian, Grimme, Stefan

“…The calculation of harmonic vibrational frequencies (HVF) to interpret infrared (IR) spectra and to convert molecular energies to free energies is one of the…”
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Efficient Computation of Free Energy Contributions for Association Reactions of Large Molecules by Spicher, Sebastian, Grimme, Stefan

“…Modern density functional theory (DFT) methods are capable of providing accurate association energies for supramolecular systems and even protein–ligand…”
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Robust and Efficient Implicit Solvation Model for Fast Semiempirical Methods by Ehlert, Sebastian, Stahn, Marcel, Spicher, Sebastian, Grimme, Stefan

“…We present a robust and efficient method to implicitly account for solvation effects in modern semiempirical quantum mechanics and force fields. A…”
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Automated Molecular Cluster Growing for Explicit Solvation by Efficient Force Field and Tight Binding Methods by Spicher, Sebastian, Plett, Christoph, Pracht, Philipp, Hansen, Andreas, Grimme, Stefan

“…An automated and broadly applicable workflow for the description of solvation effects in an explicit manner is introduced. This method, termed quantum cluster…”
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Efficient Quantum Chemical Calculation of Structure Ensembles and Free Energies for Nonrigid Molecules by Grimme, Stefan, Bohle, Fabian, Hansen, Andreas, Pracht, Philipp, Spicher, Sebastian, Stahn, Marcel

“…The application of quantum chemical, automatic multilevel modeling workflows for the determination of thermodynamic (e.g., conformation equilibria, partition…”
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Modeling of spin-spin distance distributions for nitroxide labeled biomacromolecules by Spicher, Sebastian, Abdullin, Dinar, Grimme, Stefan, Schiemann, Olav

“…Electron Paramagnetic Resonance (EPR) spectroscopy is a powerful method for unraveling structures and dynamics of biomolecules. Out of the EPR tool box, Pulsed…”
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Ox‐SLIM: Synthesis of and Site‐Specific Labelling with a Highly Hydrophilic Trityl Spin Label by Fleck, Nico, Heubach, Caspar, Hett, Tobias, Spicher, Sebastian, Grimme, Stefan, Schiemann, Olav

“…The combination of pulsed dipolar electron paramagnetic resonance spectroscopy (PDS) with site‐directed spin labelling is a powerful tool in structural…”
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Dispersion Energy‐Stabilized Boron and Phosphorus Lewis Pairs by Sieland, Benedikt, Stahn, Marcel, Schoch, Roland, Daniliuc, Constantin, Spicher, Sebastian, Grimme, Stefan, Hansen, Andreas, Paradies, Jan

“…An isostructural series of boron/phosphorus Lewis pairs was systematically investigated. The association constants of the Lewis pairs were determined at…”
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Fast and Accurate Quantum Chemical Modeling of Infrared Spectra of Condensed-Phase Systems by Katsyuba, Sergey A, Spicher, Sebastian, Gerasimova, Tatiana P, Grimme, Stefan

“…An efficient approach for an accurate quantum mechanical (QM) modeling of infrared (IR) spectra of condensed-phase systems is described. An ensemble of…”
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Robust Atomistic Modeling of Materials, Organometallic, and Biochemical Systems by Spicher, Sebastian, Grimme, Stefan

“…Modern chemistry seems to be unlimited in molecular size and elemental composition. Metal‐organic frameworks or biological macromolecules involve complex…”
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The Role of Packing, Dispersion, Electrostatics, and Solvation in High‐Affinity Complexes of Cucurbit[n]urils with Uncharged Polar Guests by Grimm, Laura M., Spicher, Sebastian, Tkachenko, Boryslav, Schreiner, Peter R., Grimme, Stefan, Biedermann, Frank

“…The rationalization of non‐covalent binding trends is both of fundamental interest and provides new design concepts for biomimetic molecular systems…”
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Pulsed EPR Dipolar Spectroscopy on Spin Pairs with one Highly Anisotropic Spin Center: The Low-Spin Fe III Case by Abdullin, Dinar, Brehm, Philipp, Fleck, Nico, Spicher, Sebastian, Grimme, Stefan, Schiemann, Olav

“…Pulsed electron paramagnetic resonance (EPR) dipolar spectroscopy (PDS) offers several methods for measuring dipolar coupling constants and thus the distance…”
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Computer‐aided simulation of infrared spectra of ethanol conformations in gas, liquid and in CCl4 solution by Katsyuba, Sergey A., Gerasimova, Tatiana P., Spicher, Sebastian, Bohle, Fabian, Grimme, Stefan

“…The recently developed efficient protocol combining implicit and explicit, accurate quantum‐mechanical modeling of the condensed state (Katsyuba et al., J…”
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