116. "Predicting Atomic Charges in MOFs by Topological Charge Equilibration"
B. Farhadi Jahromi , S. Shankar Sharadaprasad , R. Schmid , ChemRxiv Preprint Server 2025, None, None.
DOI:10.26434/chemrxiv-2025-zw4f4 Preprint

115. "Quantum Chemical Study on the Evolution of Sulfur Functional Groups during Char Burnout"
B. Schnieder , R. Schmid , C. Hättig , The Journal of Physical Chemistry A 2025, 129, 3300-3314.
DOI:10.1021/acs.jpca.4c07973

114. "Linking experimental H2O vapor adsorption on biomass char with physicochemical char properties and MD simulation"
T. Eisenbach, B. Farhadi Jahromi, V. Angenent, C. Pflieger, M. Muhler, R. Schmid, C. Wedler, R. Span, Fluid Phase Equilibria 2025, 597, 114460.
DOI:10.1016/j.fluid.2025.114460 Open Access Publication

113. "A Collective Variable for Controlling Occupation in Flexible Confined Volumes"
K. Stracke , B. Farhadi Jahromi , G. H. Clever , R. Schmid , Journal of Chemical Theory and Computation 2025, 21, 7212-7222.
DOI:10.1021/acs.jctc.5c00341

112. "Towards realistic structural char models: Generation of stacked graphene-like layers using constrained reactive molecular dynamics simulations"
V. Angenent, D. Oelert, R. Schmid, Fuel 2024, 372, 132064.
DOI:10.1016/j.fuel.2024.132064

111. "Dielectric response of metal–organic frameworks as a function of confined guest species investigated by molecular dynamics simulations"
B. Farhadi Jahromi, R. Schmid , The Journal of Chemical Physics 2024, 160, 184119.
DOI:10.1063/5.0203820

110. "A computational chemistry study on the evolution of oxygen functional groups during char burnout"
Ö. Yönder, G. Schmitz, R. Schmid, B. Schnieder, C. Hättig, Fuel 2024, 365, 131217.
DOI:10.1016/j.fuel.2024.131217

109. "Simulating the structural phase transitions of metal-organic frameworks with control over the volume of nanocrystallites"
L. Schaper, R. Schmid, Commun. Chem. 2023, 6, 233.
DOI:10.1038/s42004-023-01025-x Open Access Publication

108. "Understanding MOF Flexibility: An Analysis Focused on Pillared Layer MOFs as a Model System"
I. Senkovska, V. Bon, L. Abylgazina, M. Mendt, J. Berger, G. Kieslich, P. Petkov, J. L. Fiorio, J.-O. Joswig, T. Heine, L. Schaper, C. Bachetzky, R. Schmid, R. A. Fischer, A. Pöppl, E. Brunner, S. Kaskel, Angew. Chem. Int. Ed. 2023, 62, e202218076.
DOI:10.1002/anie.202218076

107. "Computing chemical potentials of adsorbed or confined fluids"
R. Schmid, B. Cheng, J. Chem. Phys. 2023, 158, 161101.
DOI:10.1063/5.0146711

106. "Modulating Liquid–Liquid Transitions and Glass Formation in Zeolitic Imidazolate Frameworks by Decoration with Electron-Withdrawing Cyano Groups"
J. Song, L. Frentzel-Beyme, R. Pallach, P. Kolodzeiski, A. Koutsianos, W.-L. Xue, R. Schmid, S. Henke, J. Am. Chem. Soc. 2023, 145, 9273-9284.
DOI:10.1021/jacs.3c01933

105. "Thermicity of the Decomposition of Oxygen Functional Groups on Cellulose-Derived Chars"
Christin Pflieger, Till Eckhard, Gunnar Schmitz, Vanessa Angenent, Maximilian Göckeler, Osvalda Senneca, Rochus Schmid, Francesca Cerciello, and Martin Muhler, ACS Omega 2022, 7, 48606-48614.
DOI:https://doi.org/10.1021/acsomega.2c07429

104. "Automated Rotating TEM Simulations of Graphitic Material"
Vanessa Angenent, Rochus Schmid, Energy Proceedings 2022, 28, .
DOI:https://doi.org/10.46855/energy-proceedings-10271

103. "MD studies of methanol confined in the metal-organic framework MOF MIL-88B-Cl"
S. Siwaipram, P.A. Bopp, P. Ponchai, J-C. Soetens, J. Hasegawa, R. Schmid, S. Bureekaew, Journal of Molecular Liquids 2022, 359, 119252.
DOI:https://doi.org/10.1016/j.molliq.2022.119252

102. "Exploring the Impact of the Linker Length on Heat Transport in Metal–Organic Frameworks "
S. Wieser, T. Kamencek, R. Schmid, N. Bedoya-Martínez and E. Zojer, Nanomaterials 2022, 12, 2142.
DOI:https://doi.org/10.3390/nano12132142

101. "Photochemical Sandmeyer-type Halogenation of Arenediazonium Salts"
N. Sivendran, F. Belitz, D. S. Prendes, Á. M. Martínez, R. Schmid, L. J Goossen, Chem. Eur. J 2021, 28, e2021036.
DOI:10.1002/chem.202103669

100. "Beyond the Scholl reaction – one-step planarization and edge chlorination of nanographenes by mechanochemistry"
D. M. Baier, S. Grätz, B. Farhadi Jahromi, S. Hellmann, K. Bergheim, W. Pickhardt, R. Schmid, L. Borchardt, RSC Adv. 2021, 11, 38026-38032.
DOI:10.1039/D1RA07679E

99. "Molecular Dynamics Simulations of the Breathing Phase Transition of MOF Nanocrystallites II: Explicitly Modeling the Pressure Medium"
Larissa Schaper, Julian Keupp, Rochus Schmid, Front. Chem. 2021, 9, 757680.
DOI:10.3389/fchem.2021.757680

98. "An automatized workflow from molecular dynamic simulation to quantum chemical methods to identify elementary reactions and compute reaction constants"
Gunnar Schmitz, Özlem Yönder, Bastian Schnieder, Rochus Schmid, Christof Hättig, J. Comput. Chem. 2021, 42, 2264-2282.
DOI:10.1002/jcc.26757

97. "Frustrated flexibility in metal-organic frameworks"
R. Pallach, J. Keupp, K. Terlinden, L. Frentzel-Beyme, M. Kloß, A. Machalica, J. Kotschy, S. K. Vasa, P. A. Chater, C. Sternemann, M. T. Wharmby, R. Linser, R. Schmid, S. Henke, Nat. Comm. 2021, 12, 4097.
DOI:10.1038/s41467-021-24188-4

96. "Molecular Insight into the Swelling of a MOF: A Force-Field Investigation of Methanol Uptake in MIL-88B(Fe)–Cl"
S. Siwaipram, P. A. Bopp, J. Keupp, L. Pukdeejorhor, J.-C. Soetens, S. Bureekaew, R. Schmid, J. Phys. Chem. C 2021, 125, 12837-12847.
DOI:10.1021/acs.jpcc.1c01033

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.
DOI:10.1039/D0FD90032J

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.
DOI:10.1039/D0FD90033H

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.
DOI:10.1039/D0FD90034F

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.
DOI:10.1002/adts.202000211

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.
DOI:10.1021/acs.energyfuels.0c03829

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.
DOI:10.1021/acs.jpca.0c07133

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.
DOI:10.1002/ange.202011004

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.
DOI:10.1021/acs.iecr.0c01423

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.
DOI:10.1039/D0FD00017E

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.
DOI:10.1021/acs.jctc.0c00119

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.
DOI:10.1002/chem.201905596

84. "Retrofitting metal-organic frameworks"
C. Schneider, D. Bodesheim, J. Keupp, R. Schmid, G. Kieslich, Nat. Commun. 2019, 10, 4921.
DOI:10.1038/s41467-019-12876-1

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.
DOI:10.1103/PhysRevMaterials.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.
DOI:10.1039/C9TA06644F

81. "Molecular Dynamics Simulations of the “Breathing” Phase Transformation of MOF Nanocrystallites"
J. Keupp, R. Schmid, Adv. Theory Simul. 2019, 2, 1900117.
DOI:10.1002/adts.201900117

80. "Tuning the Electric Field Response of MOFs by Rotatable Dipolar Linkers"
J. P. Dürholt, B. Farhadi Jahromi, R. Schmid, ACS Cent. Sci. 2019, 5, 1440-1448.
DOI:10.1021/acscentsci.9b00497

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.
DOI:10.1016/j.molliq.2019.04.068

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.
DOI:DOI:10.1002/adsc.201900596

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.
DOI:10.1021/acs.jctc.8b01041

76. "A high order compact multigrid solver for implicit solvation models"
A. Castaneda Medina, R. Schmid, JCTC 2019, 15, 1293-1301.
DOI:10.1021/acs.jctc.8b00774

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.
DOI:10.1016/j.biombioe.2018.08.014

74. "Structure searching methods: general discussion"
M. Addicoat, R. Schmid, J. Keupp, et al., Faraday Discussions 2018, 211, 133-180.
DOI:10.1039/C8FD90030B

73. "TopoFF : MOF structure prediction using specifically optimized blue prints"
J. Keupp, R. Schmid, Faraday Discuss. 2018, 211, 79-101.
DOI:10.1039/C8FD00051D

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.
DOI:10.1016/j.cam.2018.10.032

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.
DOI:10.1021/acs.cgd.8b00238

70. "Molecular Dynamics Investigation of the Dielectric Decrement of Ion Solutions"
Dennis Pache, Rochus Schmid, Chem Electro Chem 2018, 5, 1444-1450.
DOI:10.1002/celc.201800158

69. "An Electric Field Induced Breath for Metal−Organic Frameworks"
Rochus Schmid, ACS Cent. Sci. 2017, 3, 369–371.
DOI:10.1021/acscentsci.7b00162

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.
DOI:10.1063/1.4987005

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.
DOI:10.1021/acs.jpcc.7b07090

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:https://doi.org/10.1139/v99-242

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