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Bálint Aradi

Showing results (1-10 of 35) with videos related to

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Journal of Chemical Theory and Computation|November 26, 2015
Automated Repulsive Parametrization for the DFTB MethodZoltán Bodrog, Bálint Aradi, Thomas Frauenheim
Journal of Computational Chemistry|September 22, 2018
Density functional tight binding-based free energy simulations in the DFTB+ programIzaac Mitchell, Bálint Aradi, Alister J Page
The Journal of Physical Chemistry. B|April 30, 2010
The self-consistent charge density functional tight binding method applied to liquid water and the hydrated excess proton: benchmark simulationsC Mark Maupin, Bálint Aradi, Gregory A Voth
Journal of Chemical Theory and Computation|November 18, 2015
Extended Lagrangian Density Functional Tight-Binding Molecular Dynamics for Molecules and SolidsBálint Aradi, Anders M N Niklasson, Thomas Frauenheim
Journal of Chemical Theory and Computation|November 29, 2015
An Improved Self-Consistent-Charge Density-Functional Tight-Binding (SCC-DFTB) Set of Parameters for Simulation of Bulk and Molecular Systems Involving TitaniumGrygoriy Dolgonos, Bálint Aradi, Ney H Moreira, et al.
Journal of Physics. Condensed Matter : an Institute of Physics Journal|July 11, 2017
Application of the Lany-Zunger polaron correction for calculating surface charge trappingMeisam Farzalipour Tabriz, Bálint Aradi, Thomas Frauenheim, et al.
Journal of Chemical Theory and Computation|April 4, 2018
Development of a Multicenter Density Functional Tight Binding Model for Plutonium Surface HydridingNir Goldman, Bálint Aradi, Rebecca K Lindsey, et al.
The Journal of Physical Chemistry Letters|October 21, 2022
Obtaining Electronic Properties of Molecules through Combining Density Functional Tight Binding with Machine LearningGuozheng Fan, Adam McSloy, Bálint Aradi, et al.
Scientific Reports|January 29, 2022
Density functional tight binding approach utilized to study X-ray-induced transitions in solid materialsVladimir Lipp, Victor Tkachenko, Michal Stransky, et al.
Journal of Chemical Theory and Computation|February 19, 2021
Curvature Constrained Splines for DFTB Repulsive Potential ParametrizationAkshay Krishna Ammothum Kandy, Eddie Wadbro, Bálint Aradi, et al.
Pageof 4

Showing results (1-10 of 35) with videos related to

Sort By:
Pageof 4
Journal of Chemical Theory and Computation|November 26, 2015
Automated Repulsive Parametrization for the DFTB MethodZoltán Bodrog, Bálint Aradi, Thomas Frauenheim
Journal of Computational Chemistry|September 22, 2018
Density functional tight binding-based free energy simulations in the DFTB+ programIzaac Mitchell, Bálint Aradi, Alister J Page
The Journal of Physical Chemistry. B|April 30, 2010
The self-consistent charge density functional tight binding method applied to liquid water and the hydrated excess proton: benchmark simulationsC Mark Maupin, Bálint Aradi, Gregory A Voth
Journal of Chemical Theory and Computation|November 18, 2015
Extended Lagrangian Density Functional Tight-Binding Molecular Dynamics for Molecules and SolidsBálint Aradi, Anders M N Niklasson, Thomas Frauenheim
Journal of Chemical Theory and Computation|November 29, 2015
An Improved Self-Consistent-Charge Density-Functional Tight-Binding (SCC-DFTB) Set of Parameters for Simulation of Bulk and Molecular Systems Involving TitaniumGrygoriy Dolgonos, Bálint Aradi, Ney H Moreira, et al.
Journal of Physics. Condensed Matter : an Institute of Physics Journal|July 11, 2017
Application of the Lany-Zunger polaron correction for calculating surface charge trappingMeisam Farzalipour Tabriz, Bálint Aradi, Thomas Frauenheim, et al.
Journal of Chemical Theory and Computation|April 4, 2018
Development of a Multicenter Density Functional Tight Binding Model for Plutonium Surface HydridingNir Goldman, Bálint Aradi, Rebecca K Lindsey, et al.
The Journal of Physical Chemistry Letters|October 21, 2022
Obtaining Electronic Properties of Molecules through Combining Density Functional Tight Binding with Machine LearningGuozheng Fan, Adam McSloy, Bálint Aradi, et al.
Scientific Reports|January 29, 2022
Density functional tight binding approach utilized to study X-ray-induced transitions in solid materialsVladimir Lipp, Victor Tkachenko, Michal Stransky, et al.
Journal of Chemical Theory and Computation|February 19, 2021
Curvature Constrained Splines for DFTB Repulsive Potential ParametrizationAkshay Krishna Ammothum Kandy, Eddie Wadbro, Bálint Aradi, et al.
Pageof 4