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The Journal of Physical Chemistry. B
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October 19, 2023
Storage and Diffusion of Carbon Dioxide in the Metal Organic Framework MOF-5─A Semi-empirical Molecular Dynamics Study
Risnita Vicky Listyarini, Jakob Gamper, Thomas S Hofer
The Journal of Physical Chemistry. C, Nanomaterials and Interfaces
|
March 26, 2025
Comparative Study of UMCM-9 Polymorphs: Structural, Dynamic, and Hydrogen Storage Properties via Atomistic Simulations
Josef M Gallmetzer, Jakob Gamper, Stefanie Kröll, et al.
The Journal of Physical Chemistry Letters
|
August 11, 2023
Accessing Position Space Wave Functions in Band Structure Calculations of Periodic Systems─A Generalized, Adapted Numerov Implementation for One-, Two-, and Three-Dimensional Quantum Problems
Jakob Gamper, Florian Kluibenschedl, Alexander K H Weiss, et al.
Physical Chemistry Chemical Physics : PCCP
|
October 18, 2022
From vibrational spectroscopy and quantum tunnelling to periodic band structures - a self-supervised, all-purpose neural network approach to general quantum problems
Jakob Gamper, Florian Kluibenschedl, Alexander K H Weiss, et al.
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.
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.
Journal of Chemical Theory and Computation
|
December 19, 2024
Equipartitioning of Molecular Degrees of Freedom in MD Simulations of Gaseous Systems via an Advanced Thermostatization Strategy
Jakob Gamper, Josef M Gallmetzer, Risnita Vicky Listyarini, et al.
Mabs
|
May 25, 2025
Data-driven analyses of human antibody variable domain germlines: pairings, sequences and structural features
Clarissa A Seidler, Vera A Spanke, Jakob Gamper, 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.
Page
of 2
Search research articles
Search
Showing results (1-10 of 11) with videos related to
Sort By:
Page
of 2
The Journal of Physical Chemistry. B
|
October 19, 2023
Storage and Diffusion of Carbon Dioxide in the Metal Organic Framework MOF-5─A Semi-empirical Molecular Dynamics Study
Risnita Vicky Listyarini, Jakob Gamper, Thomas S Hofer
The Journal of Physical Chemistry. C, Nanomaterials and Interfaces
|
March 26, 2025
Comparative Study of UMCM-9 Polymorphs: Structural, Dynamic, and Hydrogen Storage Properties via Atomistic Simulations
Josef M Gallmetzer, Jakob Gamper, Stefanie Kröll, et al.
The Journal of Physical Chemistry Letters
|
August 11, 2023
Accessing Position Space Wave Functions in Band Structure Calculations of Periodic Systems─A Generalized, Adapted Numerov Implementation for One-, Two-, and Three-Dimensional Quantum Problems
Jakob Gamper, Florian Kluibenschedl, Alexander K H Weiss, et al.
Physical Chemistry Chemical Physics : PCCP
|
October 18, 2022
From vibrational spectroscopy and quantum tunnelling to periodic band structures - a self-supervised, all-purpose neural network approach to general quantum problems
Jakob Gamper, Florian Kluibenschedl, Alexander K H Weiss, et al.
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.
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.
Journal of Chemical Theory and Computation
|
December 19, 2024
Equipartitioning of Molecular Degrees of Freedom in MD Simulations of Gaseous Systems via an Advanced Thermostatization Strategy
Jakob Gamper, Josef M Gallmetzer, Risnita Vicky Listyarini, et al.
Mabs
|
May 25, 2025
Data-driven analyses of human antibody variable domain germlines: pairings, sequences and structural features
Clarissa A Seidler, Vera A Spanke, Jakob Gamper, 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.
Page
of 2