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Journal of Computational Chemistry
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May 25, 2024
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, Thomas S Hofer
Physical Chemistry Chemical Physics : PCCP
|
January 2, 2024
Towards hybrid quantum mechanical/molecular mechanical simulations of Li and Na intercalation in graphite - force field development and DFTB parametrisation
Felix R S Purtscher, Thomas S Hofer
Physical Chemistry Chemical Physics : PCCP
|
April 24, 2024
Modelling bulk and surface characteristics of cubic CeO<sub>2</sub>, Gd<sub>2</sub>O<sub>3</sub>, and gadolinium-doped ceria using a partial charge framework
Josef M Gallmetzer, Jakob Gamper, Felix R S Purtscher, et al.
Frontiers in Chemistry
|
March 27, 2023
Storage and diffusion of CO<sub>2</sub> in covalent organic frameworks-A neural network-based molecular dynamics simulation approach
Bernhard M Kriesche, Laura E Kronenberg, Felix R S Purtscher, et al.
Dalton Transactions (Cambridge, England : 2003)
|
December 16, 2022
First ternary tungsten tellurate(IV) WTe<sub>2</sub>O<sub>7</sub> with unique crystal structure type
Raimund Ziegler, Felix R S Purtscher, Heidi A Schwartz, et al.
Journal of Computational Chemistry
|
March 12, 2026
DFTB Parametrization at the Example of Platinum-Implementation, Validation and Practical Considerations
Felix R S Purtscher, Armin Penz, Josef M Gallmetzer, et al.
Dalton Transactions (Cambridge, England : 2003)
|
November 7, 2024
High-pressure synthesis and crystal structure analysis of PbTeO<sub>4</sub>, a UV transparent material
Michael Hladik, Armin Penz, Felix R S Purtscher, et al.
The Journal of Physical Chemistry Letters
|
June 23, 2023
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, et al.
The Journal of Physical Chemistry. C, Nanomaterials and Interfaces
|
January 15, 2025
Combined Experimental and Theoretical Approach to the Electronic and Magnetic Properties of Cu-Doped LaMnO<sub>3</sub> Perovskites
Josef M Gallmetzer, Felix R S Purtscher, Jakob Gamper, et al.
RSC Advances
|
April 15, 2022
Structural, dynamical, and photochemical properties of <i>ortho</i>-tetrafluoroazobenzene inside a flexible MOF under visible light irradiation
Markus Rödl, Samuel Kerschbaumer, Holger Kopacka, et al.
Page
of 2
Search research articles
Search
Showing results (1-10 of 15) with videos related to
Sort By:
Page
of 2
Journal of Computational Chemistry
|
May 25, 2024
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, Thomas S Hofer
Physical Chemistry Chemical Physics : PCCP
|
January 2, 2024
Towards hybrid quantum mechanical/molecular mechanical simulations of Li and Na intercalation in graphite - force field development and DFTB parametrisation
Felix R S Purtscher, Thomas S Hofer
Physical Chemistry Chemical Physics : PCCP
|
April 24, 2024
Modelling bulk and surface characteristics of cubic CeO<sub>2</sub>, Gd<sub>2</sub>O<sub>3</sub>, and gadolinium-doped ceria using a partial charge framework
Josef M Gallmetzer, Jakob Gamper, Felix R S Purtscher, et al.
Frontiers in Chemistry
|
March 27, 2023
Storage and diffusion of CO<sub>2</sub> in covalent organic frameworks-A neural network-based molecular dynamics simulation approach
Bernhard M Kriesche, Laura E Kronenberg, Felix R S Purtscher, et al.
Dalton Transactions (Cambridge, England : 2003)
|
December 16, 2022
First ternary tungsten tellurate(IV) WTe<sub>2</sub>O<sub>7</sub> with unique crystal structure type
Raimund Ziegler, Felix R S Purtscher, Heidi A Schwartz, et al.
Journal of Computational Chemistry
|
March 12, 2026
DFTB Parametrization at the Example of Platinum-Implementation, Validation and Practical Considerations
Felix R S Purtscher, Armin Penz, Josef M Gallmetzer, et al.
Dalton Transactions (Cambridge, England : 2003)
|
November 7, 2024
High-pressure synthesis and crystal structure analysis of PbTeO<sub>4</sub>, a UV transparent material
Michael Hladik, Armin Penz, Felix R S Purtscher, et al.
The Journal of Physical Chemistry Letters
|
June 23, 2023
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, et al.
The Journal of Physical Chemistry. C, Nanomaterials and Interfaces
|
January 15, 2025
Combined Experimental and Theoretical Approach to the Electronic and Magnetic Properties of Cu-Doped LaMnO<sub>3</sub> Perovskites
Josef M Gallmetzer, Felix R S Purtscher, Jakob Gamper, et al.
RSC Advances
|
April 15, 2022
Structural, dynamical, and photochemical properties of <i>ortho</i>-tetrafluoroazobenzene inside a flexible MOF under visible light irradiation
Markus Rödl, Samuel Kerschbaumer, Holger Kopacka, et al.
Page
of 2