Felix R S Purtscher

Publication Activity (10 Years)

Years Active: 2022-2024
Publications (10 Years): 15

Top Topics

Crystal Structure

Molecular Dynamics

Top Venues

Physical chemistry chemical physics : PCCP

The journal of physical chemistry. C, Nanomaterials and interfaces

Journal of materials chemistry. C

Dalton transactions (Cambridge, England : 2003)

This page only lists publications with an associated author ORCID identifier.

Publications

Heidi A Schwartz, Murat Atar, Matthias Spilles, Michael Fill, Manuel Ott, Felix R S Purtscher, Josef M Gallmetzer, Baris Öcal, Selina Olthof, Axel G Griesbeck, Klaus Meerholz, Thomas S Hofer, Uwe Ruschewitz
Polarity profiling of porous architectures: solvatochromic dye encapsulation in metal-organic frameworks. Journal of materials chemistry. C 12 (24) (2024)
Felix R S Purtscher, Thomas S Hofer
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. Journal of computational chemistry (2024)
Felix R S Purtscher, Thomas S Hofer
Towards hybrid quantum mechanical/molecular mechanical simulations of Li and Na intercalation in graphite - force field development and DFTB parametrisation. Physical chemistry chemical physics : PCCP 26 (3) (2024)
Felix R S Purtscher, Thomas S Hofer
Towards hybrid quantum mechanical/molecular mechanical simulations of Li and Na intercalation in graphite - force field development and DFTB parametrisation. Physical chemistry chemical physics : PCCP 26 (3) (2024)
Felix R S Purtscher, Thomas S Hofer
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. Journal of computational chemistry 45 (26) (2024)
Heidi A Schwartz, Murat Atar, Matthias Spilles, Michael Fill, Manuel Ott, Felix R S Purtscher, Josef M Gallmetzer, Baris Öcal, Selina Olthof, Axel G Griesbeck, Klaus Meerholz, Thomas S Hofer, Uwe Ruschewitz
Polarity profiling of porous architectures: solvatochromic dye encapsulation in metal-organic frameworks. Journal of materials chemistry. C 12 (24) (2024)
Felix R S Purtscher, Thomas S Hofer
Towards hybrid quantum mechanical/molecular mechanical simulations of Li and Na intercalation in graphite - force field development and DFTB parametrisation. Physical chemistry chemical physics : PCCP (2024)
Josef M Gallmetzer, Jakob Gamper, Felix R S Purtscher, Thomas S Hofer
Modelling bulk and surface characteristics of cubic CeO 2 , Gd 2 O 3 , and gadolinium-doped ceria using a partial charge framework. Physical chemistry chemical physics : PCCP 26 (18) (2024)
Josef M Gallmetzer, Jakob Gamper, Felix R S Purtscher, Thomas S Hofer
Modelling bulk and surface characteristics of cubic CeO 2 , Gd 2 O 3 , and gadolinium-doped ceria using a partial charge framework. Physical chemistry chemical physics : PCCP (2024)
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, Thomas S Hofer
Structural Properties of Metal-Organic Frameworks at Elevated Thermal Conditions via a Combined Density Functional Tight Binding Molecular Dynamics (DFTB MD) Approach. The journal of physical chemistry. C, Nanomaterials and interfaces 127 (3) (2023)
Thomas S Hofer, Risnita Vicky Listyarini, Emir Hajdarevic, Lukas Maier, Felix R S Purtscher, Jakob Gamper, Friedrich Hanser
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. The journal of physical chemistry letters (2023)
Raimund Ziegler, Felix R S Purtscher, Heidi A Schwartz, Thomas S Hofer, Gunter Heymann
First ternary tungsten tellurate(IV) WTe 2 O 7 with unique crystal structure type. Dalton transactions (Cambridge, England : 2003) 52 (8) (2023)
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, Thomas S Hofer
Structural Properties of Metal-Organic Frameworks at Elevated Thermal Conditions via a Combined Density Functional Tight Binding Molecular Dynamics (DFTB MD) Approach. The journal of physical chemistry. C, Nanomaterials and interfaces 127 (3) (2023)
Pawel Löwe, Marius A Wünsche, Felix R S Purtscher, Jakob Gamper, Thomas S Hofer, Lukas F B Wilm, Maike B Röthel, Fabian Dielmann
Terminal methylene phosphonium ions: precursors for transient monosubstituted phosphinocarbenes. Chemical science 14 (29) (2023)
Raimund Ziegler, Felix R S Purtscher, Heidi A Schwartz, Thomas S Hofer, Gunter Heymann
First ternary tungsten tellurate(IV) WTe 2 O 7 with unique crystal structure type. Dalton transactions (Cambridge, England : 2003) (2022)