Prof. Dr. Rochus Schmid
Prof. Dr. Rochus Schmid
Ruhr-University Bochum, Computational Materials Chemsitry group, Faculty of Chemistry and
Verified email at - Homepage
Cited by
Cited by
Metal@ MOF: Loading of highly porous coordination polymers host lattices by metal organic chemical vapor deposition
S Hermes, MK Schröter, R Schmid, L Khodeir, M Muhler, A Tissler, ...
Angewandte Chemie International Edition 44 (38), 6237-6241, 2005
Surface chemistry of metal–organic frameworks at the liquid–solid interface
D Zacher, R Schmid, C Woell, RA Fischer
Angewandte Chemie International Edition 50 (1), 176-199, 2011
Loading of porous metal–organic open frameworks with organometallic CVD precursors: inclusion compounds of the type [L n M] a@ MOF-5
S Hermes, F Schröder, S Amirjalayer, R Schmid, RA Fischer
Journal of Materials Chemistry 16 (25), 2464-2472, 2006
Molecular dynamics simulation of benzene diffusion in mof‐5: importance of lattice dynamics
S Amirjalayer, M Tafipolsky, R Schmid
Angewandte Chemie International Edition 46 (3), 463-466, 2007
Structural complexity in metal–organic frameworks: Simultaneous modification of open metal sites and hierarchical porosity by systematic doping with defective linkers
Z Fang, JP Dürholt, M Kauer, W Zhang, C Lochenie, B Jee, B Albada, ...
Journal of the American Chemical Society 136 (27), 9627-9636, 2014
MOF‐FF–A flexible first‐principles derived force field for metal‐organic frameworks
S Bureekaew, S Amirjalayer, M Tafipolsky, C Spickermann, TK Roy, ...
physica status solidi (b) 250 (6), 1128-1141, 2013
A novel method to measure diffusion coefficients in porous metal–organic frameworks
O Zybaylo, O Shekhah, H Wang, M Tafipolsky, R Schmid, ...
Physical Chemistry Chemical Physics 12 (28), 8093-8098, 2010
A cryogenically flexible covalent organic framework for efficient hydrogen isotope separation by quantum sieving
H Oh, SB Kalidindi, Y Um, S Bureekaew, R Schmid, RA Fischer, ...
Angewandte Chemie International Edition 52 (50), 13219-13222, 2013
QuickFF: A program for a quick and easy derivation of force fields for metal‐organic frameworks from ab initio input
L Vanduyfhuys, S Vandenbrande, T Verstraelen, R Schmid, M Waroquier, ...
Journal of Computational Chemistry 36 (13), 1015-1027, 2015
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
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
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
Pentlandite rocks as sustainable and stable efficient electrocatalysts for hydrogen generation
B Konkena, I Sinev, S Piontek, O Khavryuchenko, JP Dürholt, R Schmid, ...
Nature communications 7 (1), 1-8, 2016
Fe− B bonding in (dibromoboryl) ferrocene: A structural and theoretical investigation
A Appel, F Jäkle, T Priermeier, R Schmid, M Wagner
Organometallics 15 (4), 1188-1194, 1996
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
A molecular model to explain and predict the stereoselectivity in rhodium-catalyzed hydroformylation
D Gleich, R Schmid, WA Herrmann
Organometallics 17 (11), 2141-2143, 1998
Coordination chemistry and mechanisms of metal-catalyzed CC-coupling reactions. 10. Ligand dissociation in rhodium-catalyzed hydroformylation: A theoretical study
R Schmid, WA Herrmann, G Frenking
Organometallics 16 (4), 701-708, 1997
Atomistic theoretical models for nanoporous hybrid materials
M Tafipolsky, S Amirjalayer, R Schmid
Microporous and mesoporous materials 129 (3), 304-318, 2010
The [Ga2 (C5Me5)]+ Ion: Bipyramidal Double‐Cone Structure and Weakly Coordinated, Monovalent Ga+
B Buchin, C Gemel, T Cadenbach, R Schmid, RA Fischer
Angewandte Chemie International Edition 45 (7), 1074-1076, 2006
A combined QM/MM method for the determination of regioselectivities in rhodium-catalyzed hydroformylation
D Gleich, R Schmid, WA Herrmann
Organometallics 17 (22), 4828-4834, 1998
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