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The Journal of Chemical Physics
|
July 25, 2023
Water on ceria{111}: Comparison between 23 experimental vibrational studies in the literature and new modeling
Andreas Röckert, Jolla Kullgren, Daniel Sethio, 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.
Frontiers in Chemistry
|
June 28, 2019
STM Images of Anionic Defects at CeO<sub>2</sub>(111)-A Theoretical Perspective
Matthew J Wolf, Christopher W M Castleton, Kersti Hermansson, et al.
ACS Applied Materials & Interfaces
|
October 18, 2019
Oligomer Electrolytes for Light-Emitting Electrochemical Cells: Influence of the End Groups on Ion Coordination, Ion Binding, and Turn-on Kinetics
Isabelle Gerz, E Mattias Lindh, Pall Thordarson, et al.
The Journal of Chemical Physics
|
July 2, 2018
Maximally resolved anharmonic OH vibrational spectrum of the water/ZnO(101¯0) interface from a high-dimensional neural network potential
Vanessa Quaranta, Matti Hellström, Jörg Behler, 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.
Journal of Chemical Theory and Computation
|
March 31, 2026
Limitations of Cluster-Trained MLIPs for Liquid Density and Diffusivity
Viktor Svahn, Ioan-Bogdan Magdău, Samuel P Niblett, et al.
The Journal of Chemical Physics
|
February 9, 2010
B3LYP calculations of cerium oxides
Jolla Kullgren, Christopher W M Castleton, Carsten Müller, 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.
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of 3
Search research articles
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Showing results (11-20 of 29) with videos related to
Sort By:
Page
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The Journal of Chemical Physics
|
July 25, 2023
Water on ceria{111}: Comparison between 23 experimental vibrational studies in the literature and new modeling
Andreas Röckert, Jolla Kullgren, Daniel Sethio, 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.
Frontiers in Chemistry
|
June 28, 2019
STM Images of Anionic Defects at CeO<sub>2</sub>(111)-A Theoretical Perspective
Matthew J Wolf, Christopher W M Castleton, Kersti Hermansson, et al.
ACS Applied Materials & Interfaces
|
October 18, 2019
Oligomer Electrolytes for Light-Emitting Electrochemical Cells: Influence of the End Groups on Ion Coordination, Ion Binding, and Turn-on Kinetics
Isabelle Gerz, E Mattias Lindh, Pall Thordarson, et al.
The Journal of Chemical Physics
|
July 2, 2018
Maximally resolved anharmonic OH vibrational spectrum of the water/ZnO(101¯0) interface from a high-dimensional neural network potential
Vanessa Quaranta, Matti Hellström, Jörg Behler, 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.
Journal of Chemical Theory and Computation
|
March 31, 2026
Limitations of Cluster-Trained MLIPs for Liquid Density and Diffusivity
Viktor Svahn, Ioan-Bogdan Magdău, Samuel P Niblett, et al.
The Journal of Chemical Physics
|
February 9, 2010
B3LYP calculations of cerium oxides
Jolla Kullgren, Christopher W M Castleton, Carsten Müller, 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.
Page
of 3