List of publications:
Preprint
M. Fischer:
Revisiting the structure of calcined and hydrated AlPO-11 with DFT-based molecular dynamics simulations, ChemPhysChem 2021 (Early View):
https://doi.org/10.1002/cphc.202100486, earlier version atChemRxiv
2021, URL:
https://doi.org/10.33774/chemrxiv-2021-4x2n8
2021
M. Fischer, L. Freymann:
Local Distortions in a Prototypical
Zeolite Framework Containing Double Four-Ring Cages: The Role of
Framework Composition and Organic Guests, ChemPhysChem
2021,
22,
40–54.
F. Formalik, B. Mazur,
M. Fischer, L. Firlej, B. Kuchta:
Phonons and Adsorption-Induced Deformations in ZIFs: Is It Really a Gate Opening?,
J. Phys. Chem. C
2021,
125,
7999–8005.
M. Fischer:
Fluoride Anions in All-Silica Zeolites: Studying
Preferred Fluoride Sites and Dynamic Disorder with Density Functional
Theory Calculations, J. Phys. Chem. C
2021,
125,
8825–8839.
A. Bodach, T. Bernert,
M. Fischer, M. B. Ley, C. Weidenthaler:
Polymorphism of dimethylaminoborane N(CH3)2-BH2, Acta Cryst.
2021,
B77,
299-306.
2020
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.
2020,
304,
109132.
R. Afonso, J. Toda, J. R. B. Gomes,
M. Fischer, C. Campbell, M. Jorge:
A computational study of the interaction of C2 hydrocarbons with CuBTC, Comput. Mater. Sci.
2020,
173,
109438.
M. Fischer:
Influence of Organic Structure-Directing Agents on Fluoride Dynamics in As-Synthesized Silicalite-1, J. Phys. Chem. C
2020,
124,
5690-5701.
M. Fischer:
Simulation-based evaluation of zeolite adsorbents for the removal of emerging contaminants, Mater. Adv.
2020,
1,
86-98.
T. Malcherek, B. Paulenz,
M. Fischer, C. Paulmann:
The modulated low-temperature structure of malayaite, CaSnOSiO4, Acta Cryst.
2020,
76,
316-321.
P. Chen, M. M. Murshed,
M. Fischer, T. Frederichs, T. M. Gesing:
KLi2RE(BO3)2
(RE = Dy, Ho, Er, Tm, Yb, and Y): Structural, Spectroscopic, And
Thermogravimetric Studies on a Series of Mixed-Alkali Rare-Earth
Orthoborates, Inorg. Chem.
2020,
59,
18214–18224.
2019
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.
M. Fischer:
Template effects on the pressure-dependent behavior of chabazite-type fluoroaluminophosphates:
a computational approach, Phys. Chem. Minerals
2019,
46,
385-401.
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.
2019,
234,
219-228.
M. Fischer, R. G. Bell:
Modelling crystalline microporous materials, Z. Kristallogr.
2019,
234,
419-420.
(Editorial)
M. Fischer:
Proton Acidity and Proton Mobility in ECR-40, a Silicoaluminophosphate that Violates Löwenstein's Rule, Chem. Eur. J.
2019,
25,
13579-13590.
2018
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.
2017
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.
2016
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.
2015
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.
2014
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.