List of Journal Publications

67. "An Electric Field Induced Breath for Metal−Organic Frameworks"
Rochus Schmid, ACS Cent. Sci. 2017, , .
DOI:10.1021/acscentsci.7b00162
66. "Electrode potential dependent desolvation and resolvation of germanium(100) in contact with aqueous perchlorate electrolytes"
F. Niu, R. Schulz, A. Castañeda Medina, R. Schmid, A. Erbe, PCCP 2017, , .
65. "Coarse Graining of Force Fields for Metal-Organic Frameworks"
J. P. Dürholt, R. Galvelis, R. Schmid , Dalton Trans. 2016, 45, 4370-4379.
DOI:10.1039/C5DT03865K
64. "A Model Study of Thermoresponsive Behavior of Metal-Organic Frameworks Modulated by Linker Functionalization"
M. Alaghemandi, R. Schmid, J. Phys. Chem. C 2016, 120, 6835-6841.
DOI:10.1021/acs.jpcc.5b12331
63. "Pentlandite rocks as sustainable and stable efficient electrocatalysts for hydrogen generation"
B. Konkena, K. Puring, I. Sinev, S. Piontek, O. Khavryuchenko, J. Dürholt, R. Schmid, H. Tüysüz, M. Muhler, W. Schuhmann, U. Apfel, Nature Communications 2016, 7, 12269.
DOI:10.1038/ncomms12269
62. "The Impact of Mesopores on the Mechanical Stability of HKUST-1: A Multiscale Investigation"
J. P. Dürholt, J. Keupp, R. Schmid, Eur. J. Inorg. Chem. 2016, 2016, 4517–4523.
DOI:10.1002/ejic.201600566
61. "Influence of Pore Dimension on the Host-Guest Interaction in Metal-Organic Frameworks"
S. Amirjalayer, R. Schmid, J. Phys. Chem. C 2016, 120, 27319−27327.
DOI:10.1021/acs.jpcc.6b08609
60. "Dioxygen Binding to Fe-MOF-74: Microscopic Insights from Periodic QM/MM Calculations"
A. Moeljadi, R. Schmid, H. Hirao, Canadian Journal of Chemistry 2016, 94, 1144-1150.
DOI:10.1139/cjc-2016-0284
59. "Isoreticular isomerism in 4,4-connected paddle-wheel metal–organic frameworks: structural prediction by the reverse topological approach"
S. Bureekaew, V. Balwani, S. Amirjalayer, R. Schmid, CrystEngComm 2015, 17, 344-352.
DOI:10.1039/C4CE01574F
58. "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, V. Van Speybroeck, J. Comput. Chem. 2015, 36, 1015-1027.
DOI:10.1002/jcc.23877
57. "Rotational and translational dynamics of CO2 adsorbed in MOF Zn2(bdc)2(dabco)"
M. Peksa, S. Burrekaew, R. Schmid, J. Lang, F. Stallmach, Micropor. Mesopor. Mat. 2015, 216, 75-81.
DOI:10.1016/j.micromeso.2015.02.043
56. "Ferrocene in the metal-organic framework MOF-5 studied by homo- and heteronuclear correlation NMR and MD simulation"
M. Wehring, P.C.M.M. Magusin, S. Amirjalayer. R. Schmid, F. Stallmach, Micropor. Mesopor. Mat. 2014, 186, 130-136.
DOI:10.1016/j.micromeso.2013.11.045
55. "Tribenzotriquinacene receptors for C60 Fullerene Rotors: C3 Symmetrical Chiral Stators for Unidirectional Operating Nanoratchets"
B. Bredenkötter, M. Grzywa, M. Alaghemandi, R. Schmid, W. Herrebout, P. Bultinck, D. Volkmer, Chem. Eur. J. 2014, 20, 9100-9110.
DOI:10.1002/chem.201304980
54. "Structural Complexity in Metal–Organic Frameworks: Simultaneous Modification of Open Metal Sites and Hierarchical Porosity by Systematic Doping with Defective Linkers"
Z. Fang, J. P. Dürholt, M. Kauer, W. Zhang, C. Lochenie, B. Jee, B. Albada, N. Metzler-Nolte, A. Pöppl, B. Weber, M. Muhler, Y. Wang, R. Schmid, R. A. Fischer , J. Am. Chem. Soc. 2014, 136, 9627-9636.
DOI:10.1021/ja503218j
53. "Surface Termination of the Metal-Organic Framework HKUST-1: A Theoretical Investigation"
S. Amirjalayer, M. Tafipolsky, R. Schmid, J. Phys. Chem. Lett. 2014, 5, 3206−3210.
DOI:10.1021/jz5012065
52. "Almost Enclosed Buckyball Joints: Synthesis, Complex Formation, and Computational Simulations of Pentypticene-Extended Tribenzotriquinacene"
S. Henne, B. Bredenkötter, M. Alaghemandi, S. Bureekaew, R. Schmid, D. Volkmer, ChemPhysChem 2014, 15, 3655-3863.
DOI:10.1002/cphc.201402475
51. "MOF-FF - A flexible first principles derived Force Field for Metal-Organic Frameworks"
S. Bureekaew, S. Amirjalayer, M. Tafipolsky, C. Spickermann, T. K. Roy, R. Schmid, Phys. Stat. Sol. B 2013, 250, 1128-1141.
DOI:10.1002/pssb.201248460
50. "Hypothetical 3D-Periodic Covalent Organic Frameworks: Exploring the Possibilities by a First Principles Derived Force Field"
S. Bureekaew, R. Schmid, Cryst. Eng. Comm. 2013, 15, 1551-1562.
DOI:10.1039/C2CE26473K
49. "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, B. Marler, M. Muhler, R. A. Fischer, Y. M. Wang, J. Chem. Phys. C 2013, 117, 5658-5666.
DOI:10.1021/jp3056366
48. "A Cryogenically Flexible Covalent Organic Framework for Efficient Hydrogen Isotope Separation by Quantum Sieving"
H. Oh, S. B. Kalidindi, Y. Um, S. Bureekaew, R. Schmid, R. A. Fischer, M. Hirscher, Angew. Chem. Int. Ed. 2013, 52, 13219-13222.
DOI:10.1002/anie.201307443
47. "Adsorption of Hydrocarbons in Metal Organic Frameworks: A Force Field Benchmark on the Example of Benzene in MOF-5"
S. Amirjalayer, R. Schmid, J. Phys. Chem. C 2012, 116, 15369–15377.
DOI:10.1021/jp302713m
46. "Low-Temperature CO Oxidation over Cu-Based Metal-Organic Frameworks Monitored by using FTIR Spectroscopy"
H. Noei, S. Amirjalayer, M. Müller, X. N. Zhang, R. Schmid, M. Muhler, R. A. Fischer, Y. M. Wang, Chem. Cat. Chem. 2012, 4, 755-759.
DOI:10.1002/cctc.201200164
45. "„Prediction of Structure and Properties of Boron-based Covalent Organic Frameworks by a First Principles derived Force Field“"
S. Amirjalayer, R. Q. Snurr, R. Schmid, J. Phys. Chem. 2012, 116, 4921-4929.
DOI:10.1021/jp211280m
44. "„Orbital directing effects in Copper and Zinc based paddle-wheel metal organic frameworks: The origin of Flexibility“"
S. Bureekaew, S. Amirjalayer, R. Schmid, J. Mater. Chem. 2012, 22, 10249-10254.
DOI:10.1039/C2JM15778K
43. "Advanced buckyball joints: synthesis, complex formation and computational simulations of centrohexaindane-extended tribenzotriquinacene receptors for C60 fullerene"
S. Henne, B. Bredenkötter, A. A. Dehghan Baghi, R. Schmid, D. Volkmer, Dalton Trans. 2012, 41, 5995-6002.
DOI:10.1039/C2DT12435A
42. "NMR studies of benzene mobility in metal-organic framework MOF-5"
S. Hertel, M. Wehring, S. Amirjalayer, M. Gratz, J. Lincke, H. Krautscheid, R. Schmid, F. Stallmach, Euopean Physics Journal-Applied Physics 2011, 55, 20702.
DOI:10.1051/epjap/2011100370
41. "Exploring Network Topologies of Copper Paddle-Wheel based Metal-Organic Frameworks with a First Principles Derived Force Field"
S. Amirjalayer, M. Tafipolsky, R. Schmid, J. Phys. Chem. C 2011, 115, 15133-15139.
DOI:10.1021/jp200123g
40. "Surface Chemistry of Metal-Organic Frameworks at the Liquid/solid Interface: A Perspective"
D. Zacher, R. Schmid, C. Wöll, R. A. Fischer, Angew. Chem. Int. Ed. 2011, 50, 176-199.
DOI:10.1002/anie.201002451
39. "Flexibility and Sorption Selectivity in Rigid Metal-Organic Frameworks: The Impact of Ether-Functionalised Linkers"
S. Henke, R. Schmid, J.-D. Grunwaldt, R. A. Fischer, Chem. Eur. J. 2010, 16, 14296–14306.
DOI:10.1002/chem.201002341
38. "A First Principles derived Force Field for Copper Paddle-Wheel based Metal-Organic Frameworks"
M. Tafipolsky, S. Amirjalayer, R. Schmid, J. Phys. Chem. C 2010, 114, 14402-14409.
DOI:10.1021/jp104441d
37. "Novel method to measure diffusion coefficients in porous metal-organic frameworks"
O. Zybaylo, O. Shekhah, H. Wang, M. Tafipolsky, R. Schmid, D. Johannsmann, C. Wöll, Phys. Chem. Chem. Phys. 2010, 12, 8092-8097.
DOI:10.1039/B927601G
36. "Atomistic Theoretical Models for Nanoporous Hybrid Materials"
M. Tafipolsky, S. Amirjalayer, R. Schmid, Micropor. Mesopor. Mater. 2010, 129, 304-318.
DOI:10.1016/j.micromeso.2009.07.006
35. "A consistent force field for carboxylates"
M. Tafipolsky, R. Schmid, J. Comp. Theo. Chem. 2009, 5, 2822-2834.
DOI:10.1021/ct900304q
34. "Mechanism of Benzene Diffusion in MOF-5: A Molecular Dynamics Investigation"
S. Amirjalayer, R. Schmid, Micropor. Mesopor. Mater. 2009, 125, 90-96.
DOI:10.1016/j.micromeso.2009.02.006
33. "Substituent-Free Gallium by Hydrogenolysis of Coordinated GaCp*: Synthesis and Structure of Highly Fluxional [Ru2(Ga)(GaCp*)7(H)3]"
T. Cadenbach, C. Gemel, R. Schmid, M. Halbherr, K. Yusenko, M. Cokoja, R. A. Fischer, Angew. Chem. Int. Ed. 2009, 48, 3872-3876.
DOI:10.1002/anie.200990106
32. "Systematic First Principles Parameterization of Force Fields for Metal-Organic Frameworks using a Genetic Algorithm Approach"
M. Tafipolsky, R. Schmid, J. Phys. Chem. B 2009, 113, 1341-1352.
DOI:10.1021/jp807487f
31. "An Accurate Force Field Model for the Strain Energy Analysis of the Covalent Organic Framework COF-102"
R. Schmid, M. Tafipolsky, J. Am. Chem. Soc. 2008, 130, 12600-12601.
DOI:10.1021/ja804734g
30. "Conformational Isomerism in the Isoreticular Metal Organic Framework Family: A Force Field Investigation"
S. Amirjalayer, R. Schmid, J. Phys. Chem. C 2008, 112, 14980-14987.
DOI:10.1021/jp8061948
29. "A parallel multigrid accelerated Poisson solver for ab initio molecular dynamics applications"
H. Köstler, R. Schmid, U. Rüde, C. Scheit, Computing and Visualization in Science 2008, 11, 115-122.
DOI:10.1007/s00791-007-0062-0
28. "Theoretical determination of accurate rate constants: Application to the decomposition of a single-molecule precursor"
M. Tafipolsky, R. Schmid, Surf. Coat. Technol. 2007, 201, 8818-8824.
DOI:10.1016/j.surfcoat.2007.04.054
27. "Thermodynamic Stability of Small GanNn Clusters as Intermediates in GaN CVD"
M. Tafipolsky, R. Schmid, Chem. Vap. Deposition 2007, 13, 84-90.
DOI:10.1002/cvde.200606516
26. "Molecular Dynamics Simulation of Benzene Diffusion in MOF-5: Importance of Lattice Dynamics"
S. Amirjalayer, M. Tafipolsky, R. Schmid, Angew. Chem. Int. Ed. 2007, 46, 463-466.
DOI:10.1002/anie.200601746
25. "An ab initio parametrized forcefield for the metal-organic framework MOF-5"
M. Tafipolsky, S. Amirjalayer, R. Schmid, J. Comput. Chem. 2007, 28, 1169-1176.
DOI:10.1002/jcc.20648
24. "Loading of porous metal-organic open frameworks with organometallic CVD precursors: inclusion compounds of the type [LnM]a@MOF-5"
S. Hermes, F. Schröder, S. Amirjalayer, R. Schmid, Fischer, R. A. Fischer, J. Mat. Chem. 2006, 16, 2464-2472.
DOI:10.1039/B603664C
23. "Ein Mehrskalenansatz zur numerischen Simulation und Analyse der metallorganischen Gasphasenepitaxie"
G. Brenner, M. Mukinovic, E. Mesic, R. Schmid, M. Tafipolsky, J. Khanderi, R. A. Fischer, Chemie Ingenieur Technik 2006, 78, 679-688.
DOI:10.1002/cite.200500166
22. "A general and efficient Pseudopotential Fourier Filtering Scheme for Real Space Methods using Mask Functions"
M. Tafipolsky, R. Schmid, J. Chem. Phys. 2006, 124, 174102.
DOI:10.1063/1.2193514
21. "Car-Parrinello molecular dynamics using real space wavefunctions"
R. Schmid, M. Tafipolsky, P. H. König, H. Köstler, Phys. Stat. Sol. (B) 2006, 243, 1001-1015.
DOI:10.1002/pssb.200541391
20. "The [Ga2(C5Me5)]+ Ion: Bipyramidal Double-Cone Structure and Weakly Coordinated, Monovalent Ga+"
B. Buchin, C. Gemel, T. Cadenbach, R. Schmid, R. A. Fischer, Angew. Chem. Int. Ed. 2006, 45, 1074-1076.
DOI:10.1002/anie.200690038
19. "Calculations of rotational partition functions by an efficient Monte Carlo importance sampling technique"
M. Tafipolsky, R. Schmid, J. Comput. Chem. 2005, 26, 1579-1591.
DOI:10.1002/jcc.20298
18. "Metal@MOF: Loading of Highly Porous Coordination Polymers Host Lattices By Metal Organic Chemical Vapor Deposition"
S. Hermes, M.-K. Schröter, R. Schmid, L. Khodeir, M. Muhler, A. Tissler, R. W. Fischer, R. A. Fischer, Angew. Chem. Int. Ed. 2005, 44, 6237-6241.
DOI:10.1002/anie.200462515
17. "A multiscale simulation approach for the MOCVD of GaN using a single-molecule precursor in a vertical stagnation flow reactor"
M. Mukinovic, G. Brenner, J. Khanderi, S. Spoellmann, R. A. Fischer, M. Tafipolsky, T. Cadenbach, R. Schmid, Chem. Vap. Deposition 2005, 11, 306-316.
DOI:10.1002/cvde.200406354
16. "Cycloheptatrienyl-Cyclopentadienyl-Zirconium Sandwich Complexes: Structure and Bonding"
M. Tamm, A. Kunst, T. Bannenberg, E. Herdtweck, R. Schmid, Organometallics 2005, 24, 3163-3171.
DOI:10.1021/om050192c
15. "Gas Phase Chemistry in Gallium Nitride CVD: Theoretical Determination of the Arrhenius Parameters for the First Ga-C Bond Homolysis of Trimethylgallium"
R. Schmid, D. Basting, J. Phys. Chem. A 2005, 109, 2623-2630.
DOI:10.1021/jp045343o
14. "Mechanistic Insights into an Unprecedented C-C Bond Activation on a Rh/Ga Bimetallic Complex: A Combined Experimental/Computational Approach."
T. Cadenbach, C. Gemel, R. Schmid, R. A. Fischer, J. Am. Chem. Soc. 2005, 127, 17068-17078.
DOI:10.1021/ja055298d
13. "The reaction of RhCp*(CH3)2(L) (L = pyridine, dmso) with GaCp* and AlCp*: A new type of carbon-carbon bond activation reaction"
T. Cadenbach, C. Gemel, R. Schmid, S. Block, R. A. Fischer, Dalton Trans. 2004, 20, 3171-3172.
DOI:10.1039/B410077H
12. "Car-Parrinello Molecular-Dynamics Simulations with Real Space Methods"
R. Schmid, J. Comput Chem. 2004, 25, 799-812.
DOI:10.1002/jcc.20008
11. "Theoretical Investigation of the Gasphase Decomposition of Ga(N3)2Et as a Model for a Single Molecule GaN-Precursor"
B. Wolbank, R. Schmid, Chem. Vap. Deposition 2003, 9, 272-278.
DOI:10.1002/cvde.200306255
10. "Ab initio molecular dynamics with a continuum solvation model"
H. M. Senn, P. M. Margl, R. Schmid, T. Ziegler, P. E. Blöchl, J. Chem. Phys. 2003, 118, 1089-1100.
DOI:10.1063/1.1528890
9. "Diiminates and Diamides as Ligands in Polymerization Catalysts with M(III) (M = Ti, V, Cr) Metal Centers: A Theoretical Study"
L. Deng, R. Schmid, T. Ziegler, Organometallics 2000, 19, 3069-3076.
DOI:10.1021/om9909845
8. "Polymerization Catalysts with dn Electrons (n = 1-4): A Theoretical Study"
R. Schmid, T. Ziegler, Organometallics 2000, 19, 2756-2765.
DOI:10.1021/om9907425
7. "Density Functional Study of the Migratory Insertion Step in the Carbonylation of Methanol Catalyzed by [M(CO)2I2]- (M = Rh, Ir)"
M. Cheong, R. Schmid, T. Ziegler, Organometallics 2000, 19, 1973-1982.
DOI:10.1021/om9910221
6. "Ethylene-polymerization by surface supported Cr(IV) species: possible reaction mechanisms revisited by theoretical calculations"
R. Schmid, T. Ziegler, Canadian J. Chem. 2000, 78, 265-269.
DOI:--
5. "A Combined QM/MM Method for the Determination of Regioselectivities in Rhodium-Catalyzed Hydroformylation."
D. Gleich, R. Schmid, W. A. Herrmann, Organometallics 1998, 17, 4828-4834.
DOI:10.1021/om980459q
4. "A Molecular Model to Explain and Predict the Stereoselectivity in Rhodium-Catalyzed Hydroformylation"
D. Gleich, R. Schmid, W. A. Herrmann, Organometallics 1998, 17, 2141-2143.
DOI:10.1021/om9801397
3. "Coordination Chemistry and Mechanisms of Metal-Catalyzed CC Coupling Reactions. 10. Ligand Dissociation in Rhodium-Catalyzed Hydroformylation: A Theoretical Study"
R. Schmid, W. A. Herrmann, G. Frenking, Organometallics 1997, 16, 701-708.
DOI:10.1021/om960562k
2. "Fe-B Bonding in (Dibromoboryl)ferrocene: A Structural and Theoretical Investigation"
Appel, F. Jaekle, T. Priermeier, R. Schmid, M. Wagner, Organometallics 1996, 15, 1188-1194.
DOI:10.1021/om950744z
1. "Structure and Metal Coordination of the Diphosphine 2,2'-Bis((diphenylphosphino) methyl)-1,1'-binaphthyl (NAPHOS)"
W. A. Herrmann, R. Schmid, C. W. Kohlpaintner, T. Priermeier, Organometallics 1995, 14, 1961-1968.
DOI:10.1021/om00004a057