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Andreas Heyden

Showing results (1-10 of 29) with videos related to

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Journal of Chemical Theory and Computation|November 21, 2015
Hybrid Quantum Mechanics/Molecular Mechanics Solvation Scheme for Computing Free Energies of Reactions at Metal-Water InterfacesMuhammad Faheem, Andreas Heyden
The Journal of Chemical Physics|November 2, 2010
Modeling the noble metal/TiO2 (110) interface with hybrid DFT functionals: a periodic electrostatic embedded cluster model studySalai Cheettu Ammal, Andreas Heyden
Journal of Chemical Theory and Computation|December 2, 2015
Conservative Algorithm for an Adaptive Change of Resolution in Mixed Atomistic/Coarse-Grained Multiscale SimulationsAndreas Heyden, Donald G Truhlar
The Journal of Physical Chemistry. B|February 10, 2007
Adaptive partitioning in combined quantum mechanical and molecular mechanical calculations of potential energy functions for multiscale simulationsAndreas Heyden, Hai Lin, Donald G Truhlar
The Journal of Chemical Physics|December 27, 2005
Efficient methods for finding transition states in chemical reactions: comparison of improved dimer method and partitioned rational function optimization methodAndreas Heyden, Alexis T Bell, Frerich J Keil
Journal of Chemical Theory and Computation|November 20, 2015
Adaptive-Partitioning QM/MM Dynamics Simulations: 3. Solvent Molecules Entering and Leaving Protein Binding SitesSoroosh Pezeshki, Christal Davis, Andreas Heyden, et al.
Journal of Chemical Theory and Computation|June 11, 2025
Liquid Phase Modeling in Porous Media: Adsorption of Methanol and Ethanol in H-MFI in Condensed WaterSubrata Kumar Kundu, Muhammad Zeeshan, Panuwat Watthaisong, et al.
The Journal of Chemical Physics|July 23, 2004
A growing string method for determining transition states: comparison to the nudged elastic band and string methodsBaron Peters, Andreas Heyden, Alexis T Bell, et al.
Communications Chemistry|January 27, 2023
Dependency of solvation effects on metal identity in surface reactionsMehdi Zare, Mohammad Saleheen, Subrata Kumar Kundu, et al.
Journal of Chemical Theory and Computation|September 10, 2024
Hybrid Quantum Mechanical, Molecular Mechanical, and Machine Learning Potential for Computing Aqueous-Phase Adsorption Free Energies on Metal SurfacesMehdi Zare, Dia Sahsah, Mohammad Saleheen, et al.
Pageof 3

Showing results (1-10 of 29) with videos related to

Sort By:
Pageof 3
Journal of Chemical Theory and Computation|November 21, 2015
Hybrid Quantum Mechanics/Molecular Mechanics Solvation Scheme for Computing Free Energies of Reactions at Metal-Water InterfacesMuhammad Faheem, Andreas Heyden
The Journal of Chemical Physics|November 2, 2010
Modeling the noble metal/TiO2 (110) interface with hybrid DFT functionals: a periodic electrostatic embedded cluster model studySalai Cheettu Ammal, Andreas Heyden
Journal of Chemical Theory and Computation|December 2, 2015
Conservative Algorithm for an Adaptive Change of Resolution in Mixed Atomistic/Coarse-Grained Multiscale SimulationsAndreas Heyden, Donald G Truhlar
The Journal of Physical Chemistry. B|February 10, 2007
Adaptive partitioning in combined quantum mechanical and molecular mechanical calculations of potential energy functions for multiscale simulationsAndreas Heyden, Hai Lin, Donald G Truhlar
The Journal of Chemical Physics|December 27, 2005
Efficient methods for finding transition states in chemical reactions: comparison of improved dimer method and partitioned rational function optimization methodAndreas Heyden, Alexis T Bell, Frerich J Keil
Journal of Chemical Theory and Computation|November 20, 2015
Adaptive-Partitioning QM/MM Dynamics Simulations: 3. Solvent Molecules Entering and Leaving Protein Binding SitesSoroosh Pezeshki, Christal Davis, Andreas Heyden, et al.
Journal of Chemical Theory and Computation|June 11, 2025
Liquid Phase Modeling in Porous Media: Adsorption of Methanol and Ethanol in H-MFI in Condensed WaterSubrata Kumar Kundu, Muhammad Zeeshan, Panuwat Watthaisong, et al.
The Journal of Chemical Physics|July 23, 2004
A growing string method for determining transition states: comparison to the nudged elastic band and string methodsBaron Peters, Andreas Heyden, Alexis T Bell, et al.
Communications Chemistry|January 27, 2023
Dependency of solvation effects on metal identity in surface reactionsMehdi Zare, Mohammad Saleheen, Subrata Kumar Kundu, et al.
Journal of Chemical Theory and Computation|September 10, 2024
Hybrid Quantum Mechanical, Molecular Mechanical, and Machine Learning Potential for Computing Aqueous-Phase Adsorption Free Energies on Metal SurfacesMehdi Zare, Dia Sahsah, Mohammad Saleheen, et al.
Pageof 3