List of Journal Publications

95. "Advanced characterisation techniques: multi-scale, in situ, and time-resolved: general discussion"
Lee Brammer, Andrew D Burrows, Samantha Yu-ling Chong, Gavin Craig, Jack Evans, Omar Farha, David Farrusseng, Michael Fischer, Andrew Goodwin, Zhehao Huang, Ben Johnson, Stefan Kaskel, Susumu Kitagawa, Christophe Lavenn, Alfred Y Lee, Jet-Sing M Lee, Ryotaro Matsuda, Anthony E Phillips, Daniel N Rainer, Matthew R Ryder, Rochus Schmid, Mohana Shivanna, Christopher Sumby, Marco Taddei, Lui Terry, Valeska P Ting, Monique A van der Veen, Norton G West, Faraday Discussions 2021, 225, 152-167.
94. "Materials breaking the rules: general discussion"
Matthew Addicoat, Thomas D Bennett, Lee Brammer, Gavin Craig, Chinmoy Das, William Dichtel, Huan Doan, Austin M Evans, Jack Evans, Andrew Goodwin, Satoshi Horike, Jianwen Jiang, Stefan Kaskel, Masako Kato, Susumu Kitagawa, Atsushi Kobayashi, Simon Krause, Christophe Lavenn, Jet-Sing M Lee, Anthony E Phillips, Thomas M Roseveare, Rochus Schmid, Mohana Shivanna, Dumitru Sirbu, Shohei Tashiro, Valeska P Ting, Monique A van der Veen, Benjamin Wilson, Pu Zhao, Faraday Discussions 2021, 225, 255-270.
93. "Novel computational tools: general discussion"
Thomas D Bennett, Lee Brammer, François-Xavier Coudert, Jack D Evans, Michael Fischer, Andrew L Goodwin, Jianwen Jiang, Stefan Kaskel, Susumu Kitagawa, Simon Krause, Jet-Sing M Lee, Ryotaro Matsuda, Sven MJ Rogge, Matthew R Ryder, Rochus Schmid, Andrew Tarzia, Monique A van der Veen, Veronique Van Speybroeck, Faraday Discussions 2021, 225, 341-357.
92. "Identifying the Bottleneck for Heat Transport in Metal-Organic Frameworks"
S. Wieser, T. Kamencek, J. P. Dürholt, R. Schmid, N. Bedoya‐Martínez, E. Zojer, Adv. Theory Simul. 2021, 4, 2000211.
91. "Oxygenated PAH Formation Chemistry Investigation in Anisole Jet Stirred Reactor Oxidation by a Thermodynamic Approach"
B. Chen, S. Kruse, R. Schmid, L. Cai, N. Hansen, H. Pitsch, Energy Fuels 2021, 35, 1535-1545.
90. "Can Small Polyaromatics Describe Their Larger Counterparts for Local Reactions? A Computational Study on the H-Abstraction Reaction by an H-Atom from Polyaromatics"
Ö. Yönder, G. Schmitz, C. Hättig, R. Schmid, P. Debiagi, C. Hasse, A. Locaspi, T. Faravelli, J. Phys. Chem. A 2020, 124, 9626-9637.
89. "Configurational Entropy Driven High‐Pressure Behaviour of a Flexible Metal‐Organic Framework"
P. Vervoorts, J. Keupp, A. Schneemann, C. L. Hobday, D. Daisenberger, R. A. Fischer, R. Schmid, G. Kieslich, Angew. Chem. Int. Ed. 2020, 133, 800-806.
88. "Linking Fluid Densimetry and Molecular Simulation: Adsorption Behavior of Carbon Dioxide on Planar Gold Surfaces"
C. Tietz , M. Sekulla, X. Yang, R. Schmid, M. Richter, Ind. Eng. Chem. Res. 2020, 59, 13283-13289.
87. "Influence of Flexible Side-Chains on the Breathing Phase Transition of Pillared Layer MOFs: A Force Field Investigation"
J. Keupp, J. P. Dürholt, R. Schmid, Faraday Discussions 2021, 225, 324-340.
86. "Evaluating Computational Shortcuts in Supercell-Based Phonon Calculations of Molecular Crystals: The Instructive Case of Naphthalene"
T. Kamencek, S. Wieser, H. Kojima, N. Bedoya-Martínez, J. P. Dürholt, R. Schmid, E. Zojer, J. Chem. Theory Comput. 2020, 16, 2716-2735.
85. "Experimental Evidence for the Incorporation of Two Metals at Equivalent Lattice Positions in Mixed‐Metal Metal-Organic Frameworks"
J. Bitzer, S. Otterbach, K. Thangavel, A. Kultaeva, R. Schmid, A. Pöppl, W. Kleist, Chem. Eur. J. 2020, 26, 5667-5675.
84. "Retrofitting metal-organic frameworks"
C. Schneider, D. Bodesheim, J. Keupp, R. Schmid, G. Kieslich, Nat. Commun. 2019, 10, 4921.
83. "Ab initio molecular dynamics simulations of the ferroelectric-paraelectric phase transition in sodium nitrite"
J. P. Dürholt, R. Schmid, Phys. Rev. Materials 2019, 3, 094408.
82. "Assessing negative thermal expansion in mesoporous metal-organic frameworks by molecular simulation"
J. D. Evans, J. P. Dürholt, S. Kaskel, R. Schmid, J. Mater. Chem. A 2019, 7, 24019-24026.
81. "Molecular Dynamics Simulations of the “Breathing” Phase Transformation of MOF Nanocrystallites"
J. Keupp, R. Schmid, Adv. Theory Simul. 2019, 2, 1900117.
80. "Tuning the Electric Field Response of MOFs by Rotatable Dipolar Linkers"
J. P. Dürholt, B. F. Jahromi, R. Schmid, ACS Cent. Sci. 2019, 5, 1440-1448.
79. "Development of a MOF-FF-compatible interaction model for liquid methanol and Cl- in methanol"
S. Siwaipram, P. A. Bopp, J.C. Soetens, R. Schmid, S. Bureekaew, J. Mol Liq. 2019, 285, 526-534.
78. "Rhodium-Catalyzed Ortho-Arylation of (Hetero)Aromatic Acids. Advanced Synthesis & Catalysis"
P. Weber, C. K. Rank, E. Yalcinkaya, M. Dyga, T. van Lingen, R. Schmid, F. W. Patureau, L. J. Goossen, Adv. Synth. Catal. 2019, 361, 3925-3929.
77. "Ab initio derived force fields for Zeolitic Imidazolate Frameworks: MOF-FF for ZIFs"
J. P. Dürholt, G. Fraux, F.X. Coudert, R. Schmid, JCTC 2019, 15, 2420-2432.
76. "A high order compact multigrid solver for implicit solvation models"
A. Castañeda Medina, R. Schmid, JCTC 2019, 15, 1293-1301.
75. "Influence of biomass torrefaction parameters on fast pyrolysis products under flame-equivalent conditions"
S. Pielsticker, G. Möller, B. Gövert, T. Kreitzberg, O. Hatzfeld, Ö. Yönder, V. Angenent, C. Hättig, R. Schmid, R. Kneera, Biomass and Bioenergy 2018, 119, 392-410.
74. "Structure searching methods: general discussion"
M. Addicoat, R. Schmid, J. Keupp, et al., Faraday Discussions 2018, 211, 133-180.
73. "TopoFF : MOF structure prediction using specifically optimized blue prints"
J. Keupp, R. Schmid, Faraday Discuss. 2018, 211, 79-101.
72. "Solution of high order compact discretized 3D elliptic partial differential equations by an accelerated multigrid method"
A. Castañeda Medina, R. Schmid, J. Comput. Appl. Math. 2018, 350, 343-352.
71. "Computational structure prediction of 4,4-connected copper paddle-wheel-based MOFs: Influence of ligand functionalization on the topological preference"
Sarawoot Impeng, Ruel Cedeno, Johannes P. Dürholt, Rochus Schmid, Sareeya Bureekaew, Cryst. Growth Des. 2018, 18, 2699-2706.
70. "Molecular Dynamics Investigation of the Dielectric Decrement of Ion Solutions"
Dennis Pache, Rochus Schmid, Chem Electro Chem 2018, 5, 1444-1450.
69. "An Electric Field Induced Breath for Metal−Organic Frameworks"
Rochus Schmid, ACS Cent. Sci. 2017, 3, 369–371.
68. "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, 19, 13585-13595.
DOI: 10.1039/C6CP08908A
67. "Verlet-like algorithms for Car-Parrinello molecular dynamics with unequal electronic occupations "
A. Castaneda Medina, R. Schmid, J. Chem. Phys. 2017, 147, 114102.
66. "Multiscale Modeling of the HKUST-1/Poly(vinyl alcohol) Interface: From an Atomistic to a Coarse Graining Approach"
R. Semino, J. P. Dürholt, R. Schmid, G. Maurin , J. Phys. Chem. C 2017, 121, 21491–21496.
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.