List of Journal Publications

67. "An Electric Field Induced Breath for Metal−Organic Frameworks"
Rochus Schmid, ACS Cent. Sci. 2017, , .
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
36. "Atomistic Theoretical Models for Nanoporous Hybrid Materials"
M. Tafipolsky, S. Amirjalayer, R. Schmid, Micropor. Mesopor. Mater. 2010, 129, 304-318.
35. "A consistent force field for carboxylates"
M. Tafipolsky, R. Schmid, J. Comp. Theo. Chem. 2009, 5, 2822-2834.
34. "Mechanism of Benzene Diffusion in MOF-5: A Molecular Dynamics Investigation"
S. Amirjalayer, R. Schmid, Micropor. Mesopor. Mater. 2009, 125, 90-96.
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.
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.
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.
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.
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.
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.
27. "Thermodynamic Stability of Small GanNn Clusters as Intermediates in GaN CVD"
M. Tafipolsky, R. Schmid, Chem. Vap. Deposition 2007, 13, 84-90.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
16. "Cycloheptatrienyl-Cyclopentadienyl-Zirconium Sandwich Complexes: Structure and Bonding"
M. Tamm, A. Kunst, T. Bannenberg, E. Herdtweck, R. Schmid, Organometallics 2005, 24, 3163-3171.
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.
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.
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.
12. "Car-Parrinello Molecular-Dynamics Simulations with Real Space Methods"
R. Schmid, J. Comput Chem. 2004, 25, 799-812.
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.
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.
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.
8. "Polymerization Catalysts with dn Electrons (n = 1-4): A Theoretical Study"
R. Schmid, T. Ziegler, Organometallics 2000, 19, 2756-2765.
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.
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.
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.
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.
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.
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.
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.