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Marcel Stahn
Marcel Stahn
OpenEye Scientific, Cadence Molecular Science
Dirección de correo verificada de eyesopen.com
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Robust and efficient implicit solvation model for fast semiempirical methods
S Ehlert, M Stahn, S Spicher, S Grimme
Journal of Chemical Theory and Computation 17 (7), 4250-4261, 2021
3502021
Efficient quantum chemical calculation of structure ensembles and free energies for nonrigid molecules
S Grimme, F Bohle, A Hansen, P Pracht, S Spicher, M Stahn
The Journal of Physical Chemistry A 125 (19), 4039-4054, 2021
1902021
Quantum chemical calculation and evaluation of partition coefficients for classical and emerging environmentally relevant organic compounds
T Salthammer, S Grimme, M Stahn, U Hohm, WU Palm
Environmental Science & Technology 56 (1), 379-391, 2021
252021
Extended Conductor-like Polarizable Continuum Solvation Model (CPCM-X) for Semiempirical Methods
M Stahn, S Ehlert, S Grimme
The Journal of Physical Chemistry A, 2023
132023
Quantum chemical calculation of the vapor pressure of volatile and semi volatile organic compounds
M Stahn, S Grimme, T Salthammer, U Hohm, WU Palm
Environmental Science: Processes & Impacts 24 (11), 2153-2166, 2022
132022
Improving Quantum Chemical Solvation Models by Dynamic Radii Adjustment for Continuum Solvation (DRACO)
C Plett, M Stahn, M Bursch, JM Mewes, S Grimme
The Journal of Physical Chemistry Letters 15 (9), 2462-2469, 2024
122024
Proton-transfer rate constants for the determination of organic indoor air pollutants by online mass spectrometry
T Salthammer, U Hohm, M Stahn, S Grimme
RSC advances 13 (26), 17856-17868, 2023
112023
Dispersion Energy‐Stabilized Boron and Phosphorus Lewis Pairs
B Sieland, M Stahn, R Schoch, C Daniliuc, S Spicher, S Grimme, ...
Angewandte Chemie 135 (35), e202308752, 2023
82023
A kinetic study of the photolysis of sulfamethoxazole with special emphasis on the photoisomer
WU Palm, N Schmidt, M Stahn, S Grimme
Photochemical & Photobiological Sciences 22 (3), 615-630, 2023
62023
Processes & Impacts
M Stahn, S Grimme, T Salthammer, U Hohm, WU Palm
1
Overview on Building Blocks and Applications of Efficient and Robust Extended Tight Binding
A Katbashev, M Stahn, T Rose, V Alizadeh, M Friede, C Plett, P Steinbach, ...
2024
Investigation and Development of Quantum Chemical Solvation Models
MS Stahn
Universitäts-und Landesbibliothek Bonn, 2024
2024
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Artículos 1–12