Articles with public access mandates - Prof. Dr. Rochus SchmidLearn more
Not available anywhere: 35
Ab initio parametrized MM3 force field for the metal‐organic framework MOF‐5
M Tafipolsky, S Amirjalayer, R Schmid
Journal of Computational Chemistry 28 (7), 1169-1176, 2007
Mandates: German Research Foundation
Flexibility and sorption selectivity in rigid metal–organic frameworks: the impact of ether‐functionalised linkers
S Henke, R Schmid, JD Grunwaldt, RA Fischer
Chemistry–A European Journal 16 (48), 14296-14306, 2010
Mandates: German Research Foundation
Systematic first principles parameterization of force fields for metal− organic frameworks using a genetic algorithm approach
M Tafipolsky, R Schmid
The Journal of Physical Chemistry B 113 (5), 1341-1352, 2009
Mandates: German Research Foundation
First-principles-derived force field for copper paddle-wheel-based metal− organic frameworks
M Tafipolsky, S Amirjalayer, R Schmid
The Journal of Physical Chemistry C 114 (34), 14402-14409, 2010
Mandates: German Research Foundation
Hypothetical 3D-periodic covalent organic frameworks: exploring the possibilities by a first principles derived force field
S Bureekaew, R Schmid
CrystEngComm 15 (8), 1551-1562, 2013
Mandates: German Research Foundation
Prediction of structure and properties of boron-based covalent organic frameworks by a first-principles derived force field
S Amirjalayer, RQ Snurr, R Schmid
The Journal of Physical Chemistry C 116 (7), 4921-4929, 2012
Mandates: German Research Foundation
An accurate force field model for the strain energy analysis of the covalent organic framework COF-102
R Schmid, M Tafipolsky
Journal of the American Chemical Society 130 (38), 12600-12601, 2008
Mandates: German Research Foundation
Mechanism of benzene diffusion in MOF-5: A molecular dynamics investigation
S Amirjalayer, R Schmid
Microporous and mesoporous materials 125 (1-2), 90-96, 2009
Mandates: German Research Foundation
Exploring network topologies of copper paddle wheel based metal–organic frameworks with a first-principles derived force field
S Amirjalayer, M Tafipolsky, R Schmid
The Journal of Physical Chemistry C 115 (31), 15133-15139, 2011
Mandates: German Research Foundation
CO adsorption on a mixed-valence ruthenium metal–organic framework studied by UHV-FTIR spectroscopy and DFT calculations
H Noei, O Kozachuk, S Amirjalayer, S Bureekaew, M Kauer, R Schmid, ...
The Journal of Physical Chemistry C 117 (11), 5658-5666, 2013
Mandates: German Research Foundation
Multiscale modeling of the HKUST-1/poly (vinyl alcohol) interface: from an atomistic to a coarse graining approach
R Semino, JP Dürholt, R Schmid, G Maurin
The Journal of Physical Chemistry C 121 (39), 21491-21496, 2017
Mandates: German Research Foundation
Tribenzotriquinacene Receptors for C60 Fullerene Rotors: Towards C3 Symmetrical Chiral Stators for Unidirectionally Operating Nanoratchets
B Bredenkötter, M Grzywa, M Alaghemandi, R Schmid, W Herrebout, ...
Chemistry–A European Journal 20 (29), 9100-9110, 2014
Mandates: Research Foundation (Flanders), German Research Foundation
TopoFF: MOF structure prediction using specifically optimized blueprints
J Keupp, R Schmid
Faraday discussions 211, 79-101, 2018
Mandates: German Research Foundation
Rotational and translational dynamics of CO2 adsorbed in MOF Zn2 (bdc) 2 (dabco)
M Peksa, S Burrekaew, R Schmid, J Lang, F Stallmach
Microporous and Mesoporous Materials 216, 75-81, 2015
Mandates: German Research Foundation
A consistent force field for the carboxylate group
M Tafipolsky, R Schmid
Journal of Chemical Theory and Computation 5 (10), 2822-2834, 2009
Mandates: German Research Foundation
Influence of pore dimension on the host–guest interaction in metal–organic frameworks
S Amirjalayer, R Schmid
The Journal of Physical Chemistry C 120 (48), 27319-27327, 2016
Mandates: German Research Foundation
The impact of mesopores on the mechanical stability of HKUST‐1: A multiscale investigation
JP Dürholt, J Keupp, R Schmid
European Journal of Inorganic Chemistry 2016 (27), 4517-4523, 2016
Mandates: German Research Foundation
Molecular insight into the swelling of a MOF: A force-field investigation of methanol uptake in MIL-88B (Fe)–Cl
S Siwaipram, PA Bopp, J Keupp, L Pukdeejorhor, JC Soetens, ...
The Journal of Physical Chemistry C 125 (23), 12837-12847, 2021
Mandates: German Research Foundation
Synthetic Strategies for the Regioselective Functionalization of Tribenzotriquinacenes
A Dhara, F Beuerle
Synthesis 50 (15), 2867-2877, 2018
Mandates: German Research Foundation
Model Study of Thermoresponsive Behavior of Metal–Organic Frameworks Modulated by Linker Functionalization
M Alaghemandi, R Schmid
The Journal of Physical Chemistry C 120 (12), 6835-6841, 2016
Mandates: German Research Foundation
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