List of publications:

Accepted manuscripts and preprints

F. Formalik, M. Fischer, J. Rogacka, L. Firlej, B. Kuchta: Effect of low frequency phonons on structural properties of ZIFs with SOD topology, Microporous Mesoporous Mater. accepted.

M. Fischer: Template effects on the pressure-dependent behavior of chabazite-type fluoroaluminophosphates: a computational approach, Phys. Chem. Minerals accepted.

L. Robben, I. Abrahams, M. Fischer, S. Hull, M. T. Dove, T. M. Gesing: Low-temperature anharmonicity and symmetry breaking in the sodalite |Na8I2|[AlSiO4]6, Z. Kristallogr. accepted.


M. M. Murshed, H. Petersen, M. Fischer, M. Curti, C. B. Mendive, V. Baran, A. Senyshyn, T. M. Gesing: Thermal properties of 2:1 bismuth borate: Temperature-dependent characterizations of lone electron pairs, J. Amer. Ceram. Soc. 2019, 102, 2154-2164.

M. Fischer: Local Environment and Dynamic Behavior of Fluoride Anions in Silicogermanate Zeolites: A Computational Study of the AST Framework, J. Phys. Chem. C 2019, 123, 1852-1865.

M. Fischer, W. J. Kim, M. Badawi, S. Lebègue: Benchmarking the performance of approximate van der Waals methods for the structural and energetic properties of SiO2 and AlPO4 frameworks, J. Chem. Phys. 2019, 150, 094102.

M. Fischer: First-Principles Study of AlPO4-H3, a Hydrated Aluminophosphate Zeotype Containing Two Different Types of Adsorbed Water Molecules, Molecules 2019, 24, 922.


T. Malcherek, M. Fischer: Phase transitions of titanite CaTiSiO5 from density functional perturbation theory , Phys. Rev. Mater. 2018, 2, 023602.

Y. Zhang, B. E. G. Lucier, M. Fischer, Z. Gan, P. D. Boyle, B. Desveaux, Y. Huang: A Multifaceted Study of Methane Adsorption in Metal–Organic Frameworks by Using Three Complementary Techniques, Chem. Eur. J. 2018, 24, 7866-7881.

C. Campbell, J. R. B. Gomes, M. Fischer, M. Jorge: A transferable model for adsorption in MOFs with unsaturated metal sites, J. Phys. Chem. Lett. 2018, 9, 3544-3553.

M. Fischer: Porous aluminophosphates as adsorbents for the separation of CO2/CH4 and CH4/N2 mixtures – a Monte Carlo simulation study, Sustainable Energy Fuels 2018, 2,, 1749-1763.

F. Formalik, M. Fischer, J. Rogacka, L. Firlej, B. Kuchta: Benchmarking of GGA density functionals for modeling structures of nanoporous, rigid and flexible MOFs, J. Chem. Phys. 2018, 149, 064110.


C. Campbell, C. A. Ferreiro-Rangel, M. Fischer, J. R. B. Gomes, M. Jorge: A transferable model for adsorption in MOFs with unsaturated metal sites, J. Phys. Chem. C 2017, 121, 441-458.

K. Hoffmann, T. J. N. Hooper, H. Zhao, U. Kolb, M. M. Murshed, M. Fischer, H. Lührs, G. Nénert, P. Kudějová, A. Senyshyn, H. Schneider, J. V. Hanna, Th. M. Gesing, R. X. Fischer: Crystal chemical characterization of mullite-type aluminum borate compounds, J. Solid State Chem. 2017, 247, 173-187.

M. Fischer, R. J. Angel: Accurate structures and energetics of neutral-framework zeotypes from dispersion-corrected DFT calculations, J. Chem. Phys. 2017, 146, 174111.

M. Fischer: Computational evaluation of aluminophosphate zeotypes for CO2/N2 separation, Phys. Chem. Chem. Phys. 2017, 19, 22801-22812.

X. W. Liu, Y. Guo, A. Tao, M. Fischer, T. J. Sun, P. Z. Moghadam, D. Fairen-Jimenez, S. D. Wang: "Explosive" synthesis of metal-formate frameworks for methane capture: an experimental and computational study, Chem. Commun. 2017, 53, 11437-11440.

M. M. Murshed, M. Šehović, M. Fischer, A. Senyshyn, H. Schneider, T. M. Gesing: Thermal behavior of mullite between 4 K and 1320 K, J. Amer. Ceram. Soc. 2017, 100, 5259-5273.


M. Fischer: DFT-based evaluation of porous metal formates for the storage and separation of small molecules, Microporous Mesoporous Mater. 2016, 219 249-257.

T. Bernert, M. B. Ley, J. Ruiz-Fuertes, M. Fischer, M. Felderhoff, C. Weidenthaler: Molecular structure of diethylaminoalane in the solid state: an X-ray powder diffraction, DFT calculation and Raman spectroscopy study, Acta Cryst. 2016, B72, 232-240.

M. Fischer: Interaction of water with (silico)aluminophosphate zeotypes: a comparative investigation using dispersion-corrected DFT , Phys. Chem. Chem. Phys. 2016, 18, 15738-15750.

M. M. Murshed, P. Zhao, M. Fischer, A. Huq, E. V. Alekseev, Th. M. Gesing: Thermal expansion modeling of framework-type Na[AsW2O9] and K[AsW2O9], Mat. Res. Bull. 2016, 84, 273-282.

M. Fischer, F. O. Evers, F. Formalik, A. Olejniczak: Benchmarking DFT GGA calculations for the structure optimisation of neutral-framework zeotypes, Theor. Chem. Acc. 2016, 135, 257.


M. Fischer, R. G. Bell: A DFT-D study of the interaction of methane, carbon monoxide, and nitrogen with cation-exchanged SAPO-34 , Z. Kristallogr. 2015, 230, 311-324.

M. Fischer: Structure and bonding of water molecules in zeolite hosts: Benchmarking plane-wave DFT against crystal structure data, Z. Kristallogr. 2015, 230, 325-336.

M. M. Murshed, C. B. Mendive, M. Curti, M. Šehović, A. Friedrich, M. Fischer, Th. M. Gesing: Thermal expansion of mullite-type Bi2Al4O9: a study by X-ray diffraction, vibrational spectroscopy and density functional theory, J. Solid State Chem. 2015, 229 , 87-96.

M. Fischer, M. Rodríguez Delgado, C. Otero Areán, C. Oliver Duran: CO adsorption complexes in zeolites: How does the inclusion of dispersion interactions affect predictions made from DFT calculations? The case of Na-CHA, Theor Chem. Acc. 2015, 134 , 91.

M. Fischer: Water adsorption in SAPO-34: Elucidating the role of local heterogeneities and defects using dispersion-corrected DFT calculations, Phys. Chem. Chem. Phys. 2015, 17, 25260-25271.

M. Fischer, M. Fröba: Modeling the Adsorption of Small Molecules at Coordinatively Unsaturated Metal Sites: Density Functional Theory and Molecular Mechanics Approaches, Chapter 3 in Metal-Organic Frameworks: Materials Modeling towards Potential Engineering Applications, Jianwen Jiang (editor), Pan Stanford Publishing, 2015.


M. Fischer, R. G. Bell: Interaction of hydrogen and carbon dioxide with sod-type zeolitic imidazolate frameworks: a periodic DFT-D study, CrystEngComm 2014, 16, 1934–1949.

M. Fischer, J. R. B. Gomes, M. Jorge: Computational approaches to study adsorption in MOFs with unsaturated metal sites, Mol. Simul. 2014, 40, 537–556.(Review Article)

J. Cepeda, S. Pérez-Yáñez, G. Beobide, O. Castillo, M. Fischer, A. Luque, P. A. Wright: Porous M(II)/Pyrimidine-4,6-Dicarboxylato Neutral Frameworks: Synthetic Influence on the Adsorption Capacity and Evaluation of CO2-Adsorbent Interaction, Chem. Eur. J. 2014, 20, 1554–1568.

M. Jorge, M. Fischer, J. R. B. Gomes, C. Siquet, J. C. Santos, A. E. Rodrigues: Accurate Model for Predicting Adsorption of Olefins and Paraffins on MOFs with Open Metal Sites, Ind. Eng. Chem. Res. 2014, 53, 15475–15487.

M. Fischer, R. G. Bell: Cation-exchanged SAPO-34 for adsorption-based hydrocarbon separations: predictions from dispersion-corrected DFT calculations, Phys. Chem. Chem. Phys. 2014, 16, 21062–21072.

2008 to 2013

M. Fischer, T. Malcherek, U. Bismayer, P. Blaha, K. Schwarz: Structure and Stability of Cd2Nb2O7 and Cd2Ta2O7 Explored by Ab Initio Calculations, Phys. Rev. B 2008, 78, 014108.

S. E. Wenzel, M. Fischer, F. Hoffmann, M. Fröba: Highly Porous Metal-Organic Framework Containing a Novel Organosilicon Linker – A Promising Material for Hydrogen Storage, Inorg. Chem. 2009, 48, 6559-6565.

M. Fischer, F. Hoffmann, M. Fröba: Preferred Hydrogen Adsorption Sites in Various MOFs – A Comparative Computational Study, ChemPhysChem 2009, 10, 2647-2657.

M. Fischer, F. Hoffmann, M. Fröba: Molecular Simulation of Hydrogen Adsorption in Metal-Organic Frameworks, Colloids Surf., A 2010, 357, 35-42.

M. Fischer, F. Hoffmann, M. Fröba: New Microporous Materials for Acetylene Storage and C2H2/CO2 Separation: Insights from Molecular Simulations, ChemPhysChem 2010, 11, 2220-2229.

M. Fischer, B. Kuchta, L. Firlej, F. Hoffmann, M. Fröba: Accurate Prediction of Hydrogen Adsorption in Metal-Organic Frameworks with Unsaturated Metal Sites via a Combined Density-Functional Theory and Molecular Mechanics Approach, J. Phys. Chem. C 2010, 114, 19116–19126

D. Frahm, M. Fischer, F. Hoffmann, M. Fröba: An Interpenetrated Metal-Organic Framework and its Gas Storage Behavior: Simulation and Experiment, Inorg. Chem. 2011, 50, 11055-11063.

M. Fischer, F. Hoffmann, M. Fröba: Metal–Organic Frameworks and Related Materials for Hydrogen Purification: Interplay of Pore Size and Pore Wall Polarity, RSC Adv. 2012, 2, 4382-4396.

M. Fischer, J. R. B. Gomes, M. Fröba, M. Jorge: Modeling Adsorption in Metal–Organic Frameworks with Open Metal Sites: Propane/Propylene Separations, Langmuir 2012, 28, 8537–8549.

S. E. Wenzel, M. Fischer, F. Hoffmann, M. Fröba: A New Series of Isoreticular Copper-based Metal–Organic Frameworks Containing Non-linear Linkers with Different Group 14 Central Atoms, J. Mater. Chem. 2012, 22, 10294-10302.

M. Fischer, R. G. Bell: Influence of Zeolite Topology on CO2/N2 Separation Behavior: Force-Field Simulations Using a DFT-Derived Charge Model, J. Phys. Chem. C 2012, 116, 26449–26463.

S. Pérez-Yáñez, G. Beobide, O. Castillo, M. Fischer, F. Hoffmann, M. Fröba, J. Cepeda, A. Luque: Gas Adsorption Properties and Selectivity in CuII/Adeninato/Carboxylato Metal–Biomolecule Frameworks, Eur. J. Inorg. Chem 2012, 5921–5933.

M. Fischer, R. G. Bell: A Dispersion-Corrected Density-Functional Theory Study of Small Molecules Adsorbed in Alkali-Exchanged Chabazites, Z. Kristallogr. 2013, 228, 124–133.

M. Fischer, R. G. Bell: Identifying Promising Zeolite Frameworks for Separation Applications: A Building-Block-Based Approach, J. Phys. Chem. C 2013, 117, 17099–17110.

M. Fischer, R. G. Bell: Modeling CO2 Adsorption in Zeolites Using DFT-Derived Charges: Comparing System-Specific and Generic Models, J. Phys. Chem. C 2013 , 117, 24446–24454.

J. Toda, M. Fischer, M. Jorge, J. R. B. Gomes: Water adsorption on a copper formate paddlewheel model of CuBTC: A comparative MP2 and DFT study, Chem. Phys. Lett. 2013, 587, 7-13.