Green-light-responsive metal–organic frameworks for colorectal cancer treatment

Hannah D. Cornell, Yumeng Zhu, Stefan Ilic, Naomei E. Lidman, Xiaozhou Yang, John B. Matson and Amanda J. Morris

Chem. Commun., 2022, 58, 5225
DOI: 10.1039/D2CC00591C

Unraveling the timescale of the structural photo-response within oriented metal–organic framework films

Sumea Klokic, Denys Naumenko, Benedetta Marmiroli, Francesco Carraro, Mercedes Linares-Moreau, Simone Dal Zilio, Giovanni Birarda, Rupert Kargl, Paolo Falcaro and Heinz Amenitsch

Chem. Sci., 2022, 13, 11869
DOI: 10.1039/D2SC02405E

Polarity profiling of porous architectures: solvatochromic dye encapsulation in metal–organic frameworks

Heidi A. Schwartz, Murat Atar, Matthias Spilles, Michael Fill, Manuel Ott, Felix R. S. Purtscher, Josef M. Gallmetzer, Baris Öcal, Selina Olthof, Axel Griesbeck, Klaus Meerholz, Thomas S. Hofer and Uwe Ruschewitz

J. Mater. Chem. C, 2024, 12, 8759
DOI: 10.1039/D4TC01401D

Efficient solid-state photoswitching of methoxyazobenzene in a metal–organic framework for thermal energy storage

Kieran Griffiths, Nathan R. Halcovitch and John M. Griffin

Chem. Sci., 2022, 13, 3014
DOI: 10.1039/D2SC00632D

Towards hybrid quantum mechanical/molecular mechanical simulations of Li and Na intercalation in graphite – force field development and DFTB parametrisation

Felix R. S. Purtscher and Thomas S. Hofer

Phys. Chem. Chem. Phys., 2024, 26, 1729
DOI: 10.1039/D3CP02765A

Probing the range of applicability of structure‐ and energy‐adjusted QM/MM link bonds III: QM/MM MD simulations of solid‐state systems at the example of layered carbon structures

Felix R. S. Purtscher and Thomas S. Hofer

J Comput Chem, 2024, 45, 2186
DOI: 10.1002/jcc.27428

Paving the Way to the First Functional Fulgide@MOF Hybrid Materials

Clemens Eichler, Anna Rázková, Florian Müller, Holger Kopacka, Hubert Huppertz, Thomas S. Hofer and Heidi A. Schwartz

Chem. Mater., 2021, 33, 3757
DOI: 10.1021/acs.chemmater.1c00873

Studies of thermoluminescence properties of liquid crystalline N‐phenyl substituted phenyl polysiloxane hydroxamic acids

Nirav Pandya, Chandramauly Sharma, Gaurangi Desai and Yadvendra Agrawal

Luminescence, 2024, 39
DOI: 10.1002/bio.4723

Decoration and utilization of a special class of metal–organic frameworks containing the fluorine moiety

Sandeep Kumar, Brij Mohan, Chuya Fu, Vijay Gupta and Peng Ren

Coordination Chemistry Reviews, 2023, 476, 214876
DOI: 10.1016/j.ccr.2022.214876

Effect of Transition Metal Substitution on the Flexibility and Thermal Properties of MOF-Based Solid–Solid Phase Change Materials

Kieran Griffiths, Nathan R. Halcovitch and John M. Griffin

Inorg. Chem., 2021, 60, 12950
DOI: 10.1021/acs.inorgchem.1c01364

Storage and Diffusion of Carbon Dioxide in the Metal Organic Framework MOF-5─A Semi-empirical Molecular Dynamics Study

Risnita Vicky Listyarini, Jakob Gamper and Thomas S. Hofer

J. Phys. Chem. B, 2023, 127, 9378
DOI: 10.1021/acs.jpcb.3c04155

From Blue Jeans to Luminescent Materials: Designing Thioindigo-Based Red-Fluorescent Hybrid Systems

Alexander Fischereder, Markus Rödl, Markus Suta, Thomas S. Hofer and Heidi A. Schwartz

J. Phys. Chem. C, 2023, 127, 15657
DOI: 10.1021/acs.jpcc.3c04123

Systematic Investigation into the Photoswitching and Thermal Properties of Arylazopyrazole-based MOF Host–Guest Complexes

Kieran Griffiths, Jake L. Greenfield, Nathan R. Halcovitch, Matthew J. Fuchter and John M. Griffin

Crystal Growth & Design, 2023, 23, 7044
DOI: 10.1021/acs.cgd.2c01384

Fluorinated Azobenzenes in UiO‐66: Unveiling Unprecedented Photoswitching Stability and Efficiency in Azobenzene‐Based Switch@MOF Systems

Markus Rödl, Kira Küssner and Heidi A. Schwartz

Zeitschrift anorg allge chemie, 2024, 650
DOI: 10.1002/zaac.202400018

Mechanochemical Loading: An Alternative Route to form Spiropyran@MOF Composite Materials

Victoria Greussing, Stephane Kremer, Isabell Ober, Kira Küssner, Markus Rödl, Hubert Huppertz and Heidi A. Schwartz

Zeitschrift anorg allge chemie, 2023, 649
DOI: 10.1002/zaac.202200273

Design and synthesis of three new D-A multifunctional stimulus response compounds

Yunpeng Jin, Jingying Chu, Xinyue Ma, Yuling Mao, Baili Zhu, Jing Li, Lehong Xing, Minghui Zuo and Shuxin Cui

Inorganica Chimica Acta, 2023, 553, 121525
DOI: 10.1016/j.ica.2023.121525

Condensed Matter Systems Exposed to Radiation: Multiscale Theory, Simulations, and Experiment

Andrey V. Solov’yov, Alexey V. Verkhovtsev, Nigel J. Mason, Richard A. Amos, Ilko Bald, Gérard Baldacchino, Brendan Dromey, Martin Falk, Juraj Fedor, Luca Gerhards, Michael Hausmann, Georg Hildenbrand, Miloš Hrabovský, Stanislav Kadlec, Jaroslav Kočišek, Franck Lépine, Siyi Ming, Andrew Nisbet, Kate Ricketts, Leo Sala, Thomas Schlathölter, Andrew E. H. Wheatley and Ilia A. Solov’yov

Chem. Rev., 2024, 124, 8014
DOI: 10.1021/acs.chemrev.3c00902

Structural Properties of Metal–Organic Frameworks at Elevated Thermal Conditions via a Combined Density Functional Tight Binding Molecular Dynamics (DFTB MD) Approach

Felix R. S. Purtscher, Leo Christanell, Moritz Schulte, Stefan Seiwald, Markus Rödl, Isabell Ober, Leah K. Maruschka, Hassan Khoder, Heidi A. Schwartz, El-Eulmi Bendeif and Thomas S. Hofer

J. Phys. Chem. C, 2023, 127, 1560
DOI: 10.1021/acs.jpcc.2c05103

Modulating the Optical Characteristics of Spiropyran@Metal–Organic Framework Composites as a Function of Spiropyran Substitution

Stephane Kremer, Isabell Ober, Victoria Greussing, Holger Kopacka, Hans G. Gallmetzer, Benedikt Trübenbacher, David Demmel, Selina Olthof, Hubert Huppertz and Heidi A. Schwartz

Langmuir, 2021, 37, 7834
DOI: 10.1021/acs.langmuir.1c01187

Role of metal-organic framework in hydrogen gas storage: A critical review

A.R. Yuvaraj, A. Jayarama, Deepali Sharma, Sanjog S. Nagarkar, Siddhartha P. Duttagupta and Richard Pinto

International Journal of Hydrogen Energy, 2024, 59, 1434
DOI: 10.1016/j.ijhydene.2024.02.060

Fundamental Study of the Optical and Vibrational Properties of Fx-AZB@MOF systems as Functions of Dye Substitution and the Loading Amount

Markus Rödl, Alen Reka, Marko Panic, Alexander Fischereder, Marco Oberlechner, Thomas Mairegger, Holger Kopacka, Hubert Huppertz, Thomas S. Hofer and Heidi A. Schwartz

Langmuir, 2022, 38, 4295
DOI: 10.1021/acs.langmuir.1c03482

Parametrization of Zirconium for DFTB3/3OB: A Pathway to Study Complex Zr‐Compounds for Biomedical and Material Science Applications

Armin Penz, Jakob Gamper, Josef M. Gallmetzer, Felix R. S. Purtscher and Thomas S. Hofer

J Comput Chem, 2025, 46
DOI: 10.1002/jcc.70140

Beyond the Status Quo: Density Functional Tight Binding and Neural Network Potentials as a Versatile Simulation Strategy to Characterize Host–Guest Interactions in Metal- and Covalent Organic Frameworks

Thomas S. Hofer, Risnita Vicky Listyarini, Emir Hajdarevic, Lukas Maier, Felix R. S. Purtscher, Jakob Gamper and Friedrich Hanser

J. Phys. Chem. Lett., 2023, 14, 6018
DOI: 10.1021/acs.jpclett.3c00941

2,2′-Bis[(chloromethyl)diorganylsilyloxy]azobenzenes

A. S. Soldatenko and N. F. Lazareva

Russ J Gen Chem, 2021, 91, 2416
DOI: 10.1134/S1070363221120094

Optical Characteristics of Spiropyran@MOF Composites as a Function of the Metal–Organic Framework Linker Substitution

Victoria Greussing, Josef M. Gallmetzer, Hubert Huppertz, Thomas S. Hofer and Heidi A. Schwartz

J. Phys. Chem. C, 2022, 126, 10923
DOI: 10.1021/acs.jpcc.2c02973