Search Results - "Stahn, Marcel"

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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Extended Conductor-like Polarizable Continuum Solvation Model (CPCM-X) for Semiempirical Methods by Stahn, Marcel, Ehlert, Sebastian, Grimme, Stefan

“…We have developed a new method to accurately account for solvation effects in semiempirical quantum mechanics based on a polarizable continuum model (PCM). The…”
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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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Quantum Chemical Calculation and Evaluation of Partition Coefficients for Classical and Emerging Environmentally Relevant Organic Compounds by Salthammer, Tunga, Grimme, Stefan, Stahn, Marcel, Hohm, Uwe, Palm, Wolf-Ulrich

“…Octanol/water (K OW), octanol/air (K OA), and hexadecane/air (K HdA) partition coefficients are calculated for 67 organic compounds of environmental concern…”
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Proton-transfer rate constants for the determination of organic indoor air pollutants by online mass spectrometry by Salthammer, Tunga, Hohm, Uwe, Stahn, Marcel, Grimme, Stefan

“…Proton transfer reaction mass spectrometry (PTR-MS) has become an indispensable analytical tool for indoor related sciences. With high-resolution techniques…”
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Improving Quantum Chemical Solvation Models by Dynamic Radii Adjustment for Continuum Solvation (DRACO) by Plett, Christoph, Stahn, Marcel, Bursch, Markus, Mewes, Jan-Michael, Grimme, Stefan

“…We present the Dynamic Radii Adjustment for COntinuum solvation (DRACO) approach, which employs precomputed atomic partial charges and coordination numbers of…”
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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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Extended Conduction-like Polarizable Continuum Solvation Model (CPCM-X) for Semiempirical Methods by Stahn, Marcel, Ehlert, Sebastian, Grimme, Stefan

“…We have developed a new method to accurately account for solvation effects in semiempirical quantum mechanics based on a polarizable continuum model (PCM). The…”
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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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