All Stories

  1. Polymorphism of dimethylaminoborane N(CH3)2-BH2

    Article • Acta Crystallographica Section B Structural Science Crystal Engineering and Materials, March 2021, International Union of Crystallography

    Dr Michael Fischer

  2. Modelling crystalline microporous materials

    Article • Zeitschrift für Kristallographie - Crystalline Materials, July 2019, De Gruyter

    Dr Michael Fischer, Dr Robert G Bell

  3. Benchmarking the performance of approximate van der Waals methods for the structural and energetic properties of SiO2 and AlPO4 frameworks

    Article • The Journal of Chemical Physics, March 2019, American Institute of Physics

    Dr Michael Badawi, Dr Michael Fischer

  4. Thermal expansion modeling of framework-type Na[AsW2O9] and K[AsW2O9]

    Article • Materials Research Bulletin, December 2016, Elsevier

    Dr Michael Fischer

  5. Molecular structure of diethylaminoalane in the solid state: an X-ray powder diffraction, DFT calculation and Raman spectroscopy study

    Article • Acta Crystallographica Section B Structural Science Crystal Engineering and Materials, April 2016, International Union of Crystallography

    Dr Michael Fischer

  6. DFT-based evaluation of porous metal formates for the storage and separation of small molecules

    Article • Microporous and Mesoporous Materials, January 2016, Elsevier

    Dr Michael Fischer

  7. Interaction of water with (silico)aluminophosphate zeotypes: a comparative investigation using dispersion-corrected DFT

    Article • Physical Chemistry Chemical Physics, January 2016, Royal Society of Chemistry

    Dr Michael Fischer

  8. Thermal expansion of mullite-type Bi2Al4O9: A study by X-ray diffraction, vibrational spectroscopy and density functional theory

    Article • Journal of Solid State Chemistry, September 2015, Elsevier

    Dr Michael Fischer

  9. CO adsorption complexes in zeolites: How does the inclusion of dispersion interactions affect predictions made from DFT calculations? The case of Na-CHA

    Article • Theoretical Chemistry Accounts, July 2015, Springer Science + Business Media

    Dr Michael Fischer

  10. Modeling the Adsorption of Small Molecules at Coordinatively Unsaturated Metal Sites: Density Functional Theory and Molecular Mechanics Approaches

    Article • January 2015, Taylor & Francis

    Dr Michael Fischer

  11. Water adsorption in SAPO-34: elucidating the role of local heterogeneities and defects using dispersion-corrected DFT calculations

    Article • Physical Chemistry Chemical Physics, January 2015, Royal Society of Chemistry

    Dr Michael Fischer

  12. A DFT-D study of the interaction of methane, carbon monoxide, and nitrogen with cation-exchanged SAPO-34

    Article • Zeitschrift für Kristallographie - Crystalline Materials, January 2015, De Gruyter

    Dr Michael Fischer

  13. Structure and bonding of water molecules in zeolite hosts: Benchmarking plane-wave DFT against crystal structure data

    Article • Zeitschrift für Kristallographie - Crystalline Materials, January 2015, De Gruyter

    Dr Michael Fischer

  14. Accurate Model for Predicting Adsorption of Olefins and Paraffins on MOFs with Open Metal Sites

    Article • Industrial & Engineering Chemistry Research, October 2014, American Chemical Society (ACS)

    Dr Michael Fischer, José Gomes

  15. Computational approaches to study adsorption in MOFs with unsaturated metal sites

    Article • Molecular Simulation, February 2014, Taylor & Francis

    Dr Michael Fischer, José Gomes

  16. Porous MII/Pyrimidine-4,6-Dicarboxylato Neutral Frameworks: Synthetic Influence on the Adsorption Capacity and Evaluation of CO2-Adsorbent Interactions

    Article • Chemistry - A European Journal, January 2014, Wiley

    Dr Michael Fischer

  17. Interaction of hydrogen and carbon dioxide with sod-type zeolitic imidazolate frameworks: a periodic DFT-D study

    Article • January 2014, Royal Society of Chemistry

    Dr Robert G Bell, Dr Michael Fischer

  18. Cation-exchanged SAPO-34 for adsorption-based hydrocarbon separations: predictions from dispersion-corrected DFT calculations

    Article • Physical Chemistry Chemical Physics, January 2014, Royal Society of Chemistry

    Dr Robert G Bell, Dr Michael Fischer

  19. Modeling CO 2 Adsorption in Zeolites Using DFT-Derived Charges: Comparing System-Specific and Generic Models

    Article • The Journal of Physical Chemistry C, November 2013, American Chemical Society (ACS)

    Dr Michael Fischer

  20. Water adsorption on a copper formate paddlewheel model of CuBTC: A comparative MP2 and DFT study

    Article • Chemical Physics Letters, November 2013, Elsevier

    José Gomes, Dr Michael Fischer

  21. Identifying Promising Zeolite Frameworks for Separation Applications: A Building-Block-Based Approach

    Article • The Journal of Physical Chemistry C, August 2013, American Chemical Society (ACS)

    Dr Robert G Bell, Dr Michael Fischer

  22. A dispersion-corrected density-functional theory study of small molecules adsorbed in alkali-exchanged chabazites

    Article • Zeitschrift für Kristallographie - Crystalline Materials, March 2013, De Gruyter

    Dr Michael Fischer

  23. Influence of Zeolite Topology on CO 2 /N 2 Separation Behavior: Force-Field Simulations Using a DFT-Derived Charge Model

    Article • The Journal of Physical Chemistry C, December 2012, American Chemical Society (ACS)

    Dr Robert G Bell, Dr Michael Fischer

  24. Gas Adsorption Properties and Selectivity in CuII/Adeninato/Carboxylato Metal-Biomolecule Frameworks

    Article • European Journal of Inorganic Chemistry, November 2012, Wiley

    Dr Michael Fischer

  25. Modeling Adsorption in Metal–Organic Frameworks with Open Metal Sites: Propane/Propylene Separations

    Article • Langmuir, June 2012, American Chemical Society (ACS)

    Dr Michael Fischer, José Gomes

  26. Metal–organic frameworks and related materials for hydrogen purification: Interplay of pore size and pore wall polarity

    Article • RSC Advances, January 2012, Royal Society of Chemistry

    Dr Michael Fischer

  27. A new series of isoreticular copper-based metal–organic frameworks containing non-linear linkers with different group 14 central atoms

    Article • Journal of Materials Chemistry, January 2012, Royal Society of Chemistry

    Dr Michael Fischer

  28. An Interpenetrated Metal–Organic Framework and Its Gas Storage Behavior: Simulation and Experiment

    Article • Inorganic Chemistry, November 2011, American Chemical Society (ACS)

    Dr Michael Fischer

  29. Accurate Prediction of Hydrogen Adsorption in Metal−Organic Frameworks with Unsaturated Metal Sites via a Combined Density-Functional Theory and Molecular Mechanics Approach

    Article • The Journal of Physical Chemistry C, November 2010, American Chemical Society (ACS)

    Dr Michael Fischer

  30. New Microporous Materials for Acetylene Storage and C2H2/CO2 Separation: Insights from Molecular Simulations

    Article • ChemPhysChem, June 2010, Wiley

    Dr Michael Fischer

  31. Molecular simulation of hydrogen adsorption in metal-organic frameworks

    Article • Colloids and Surfaces A Physicochemical and Engineering Aspects, March 2010, Elsevier

    Dr Michael Fischer

  32. Preferred Hydrogen Adsorption Sites in Various MOFs-A Comparative Computational Study

    Article • ChemPhysChem, October 2009, Wiley

    Dr Michael Fischer

  33. Highly Porous Metal-Organic Framework Containing a Novel Organosilicon Linker − A Promising Material for Hydrogen Storage

    Article • Inorganic Chemistry, July 2009, American Chemical Society (ACS)

    Dr Michael Fischer

  34. Structure and stability of Cd 2 Nb 2 O 7 and Cd 2 Ta 2 O 7 explored by ab initio calculations

    Article • Physical Review B, July 2008, American Physical Society (APS)

    Dr Michael Fischer