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Journal of Chemical Theory and Computation
|
November 2, 2018
Fifty Shades of Water: Benchmarking DFT Functionals against Experimental Data for Ionic Crystalline Hydrates
Getachew Kebede, Pavlin D Mitev, Peter Broqvist, et al.
Inorganic Chemistry
|
May 7, 2020
Fast, Low-Cost Synthesis of ZnO:Eu Nanosponges and the Nature of Ln Doping in ZnO
Sarmad Naim Katea, Peter Broqvist, Jolla Kullgren, et al.
The Journal of Chemical Physics
|
February 17, 2017
Comparing van der Waals DFT methods for water on NaCl(001) and MgO(001)
Getachew G Kebede, Daniel Spångberg, Pavlin D Mitev, et al.
Nature Communications
|
November 17, 2015
Enhanced wetting of Cu on ZnO by migration of subsurface oxygen vacancies
Igor Beinik, Matti Hellström, Thomas N Jensen, et al.
The Journal of Chemical Physics
|
February 8, 2023
Toward an efficient f-in-core/f-in-valence switchable description for DFTB calculations of Ce 4f states in ceria
Bojana Kocmaruk, Akshay Krishna Ammothum Kandy, Kersti Hermansson, et al.
Journal of Chemical Theory and Computation
|
February 19, 2021
Curvature Constrained Splines for DFTB Repulsive Potential Parametrization
Akshay Krishna Ammothum Kandy, Eddie Wadbro, Bálint Aradi, et al.
Frontiers in Chemistry
|
June 11, 2019
Multiscale Modeling of Agglomerated Ceria Nanoparticles: Interface Stability and Oxygen Vacancy Formation
Byung-Hyun Kim, Jolla Kullgren, Matthew J Wolf, et al.
The Journal of Chemical Physics
|
November 15, 2023
H2O2(s) and H2O2·2H2O(s) crystals compared with ices: DFT functional assessment and D3 analysis
Daniel J Arismendi-Arrieta, Anik Sen, Anders Eriksson, et al.
The Journal of Physical Chemistry. C, Nanomaterials and Interfaces
|
August 31, 2013
An SCC-DFTB Repulsive Potential for Various ZnO Polymorphs and the ZnO-Water System
Matti Hellström, Kjell Jorner, Maria Bryngelsson, et al.
Nano Letters
|
July 8, 2024
Decoupling Plasmonic Hot Carrier from Thermal Catalysis via Electrode Engineering
Pandiaraj Sekar, Robert Bericat-Vadell, Yeersen Patehebieke, et al.
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of 3
Search research articles
Search
Showing results (11-20 of 25) with videos related to
Sort By:
Page
of 3
Journal of Chemical Theory and Computation
|
November 2, 2018
Fifty Shades of Water: Benchmarking DFT Functionals against Experimental Data for Ionic Crystalline Hydrates
Getachew Kebede, Pavlin D Mitev, Peter Broqvist, et al.
Inorganic Chemistry
|
May 7, 2020
Fast, Low-Cost Synthesis of ZnO:Eu Nanosponges and the Nature of Ln Doping in ZnO
Sarmad Naim Katea, Peter Broqvist, Jolla Kullgren, et al.
The Journal of Chemical Physics
|
February 17, 2017
Comparing van der Waals DFT methods for water on NaCl(001) and MgO(001)
Getachew G Kebede, Daniel Spångberg, Pavlin D Mitev, et al.
Nature Communications
|
November 17, 2015
Enhanced wetting of Cu on ZnO by migration of subsurface oxygen vacancies
Igor Beinik, Matti Hellström, Thomas N Jensen, et al.
The Journal of Chemical Physics
|
February 8, 2023
Toward an efficient f-in-core/f-in-valence switchable description for DFTB calculations of Ce 4f states in ceria
Bojana Kocmaruk, Akshay Krishna Ammothum Kandy, Kersti Hermansson, et al.
Journal of Chemical Theory and Computation
|
February 19, 2021
Curvature Constrained Splines for DFTB Repulsive Potential Parametrization
Akshay Krishna Ammothum Kandy, Eddie Wadbro, Bálint Aradi, et al.
Frontiers in Chemistry
|
June 11, 2019
Multiscale Modeling of Agglomerated Ceria Nanoparticles: Interface Stability and Oxygen Vacancy Formation
Byung-Hyun Kim, Jolla Kullgren, Matthew J Wolf, et al.
The Journal of Chemical Physics
|
November 15, 2023
H2O2(s) and H2O2·2H2O(s) crystals compared with ices: DFT functional assessment and D3 analysis
Daniel J Arismendi-Arrieta, Anik Sen, Anders Eriksson, et al.
The Journal of Physical Chemistry. C, Nanomaterials and Interfaces
|
August 31, 2013
An SCC-DFTB Repulsive Potential for Various ZnO Polymorphs and the ZnO-Water System
Matti Hellström, Kjell Jorner, Maria Bryngelsson, et al.
Nano Letters
|
July 8, 2024
Decoupling Plasmonic Hot Carrier from Thermal Catalysis via Electrode Engineering
Pandiaraj Sekar, Robert Bericat-Vadell, Yeersen Patehebieke, et al.
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of 3