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The Journal of Chemical Physics
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August 12, 2004
First-principles string molecular dynamics: an efficient approach for finding chemical reaction pathways
Y Kanai, A Tilocca, A Selloni, et al.
The Journal of Chemical Physics
|
December 28, 2006
Testing the TPSS meta-generalized-gradient-approximation exchange-correlation functional in calculations of transition states and reaction barriers
Yosuke Kanai, Xiaofei Wang, Annabella Selloni, et al.
Physical Review Letters
|
February 7, 2013
Incorporation of nonmetal impurities at the anatase TiO2(001)-(1 × 4) surface
Jun Hee Lee, Daniel Fernandez Hevia, Annabella Selloni
The Journal of Physical Chemistry. B
|
July 21, 2006
Role of molecular conjugation in the surface radical reaction of aldehydes with H-Si(111): first principles study
Yosuke Kanai, Noboru Takeuchi, Roberto Car, et al.
The Journal of Physical Chemistry. B
|
December 8, 2006
Side-by-side characterization of electron tunneling through monolayers of isomeric molecules: a combined experimental and theoretical study
Jian Liang, Qiang Sun, Annabella Selloni, et al.
The Journal of Physical Chemistry. B
|
July 21, 2006
First-principles studies of vanadia-titania catalysts: beyond the monolayer
Andrea Vittadini, Maurizio Casarin, Mauro Sambi, et al.
The Journal of Chemical Physics
|
November 14, 2025
Infrared spectral signatures of interfacial water at TiO2-electrolyte interfaces from deep potential molecular dynamics
Chunyi Zhang, Zheng Yu, Roberto Car, et al.
Proceedings of the National Academy of Sciences of the United States of America
|
August 20, 2025
Tuning water dissociation at oxide-electrolyte interfaces with electric fields
Chunyi Zhang, Zheng Yu, Roberto Car, et al.
Nature Materials
|
July 18, 2006
Steps on anatase TiO2(101)
Xue-Qing Gong, Annabella Selloni, Matthias Batzill, et al.
The Journal of Physical Chemistry. B
|
September 10, 2009
Hydrogen production by the naked active site of the di-iron hydrogenases in water
Federico Zipoli, Roberto Car, Morrel H Cohen, et al.
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of 14
Search research articles
Search
Showing results (51-60 of 137) with videos related to
Sort By:
Page
of 14
The Journal of Chemical Physics
|
August 12, 2004
First-principles string molecular dynamics: an efficient approach for finding chemical reaction pathways
Y Kanai, A Tilocca, A Selloni, et al.
The Journal of Chemical Physics
|
December 28, 2006
Testing the TPSS meta-generalized-gradient-approximation exchange-correlation functional in calculations of transition states and reaction barriers
Yosuke Kanai, Xiaofei Wang, Annabella Selloni, et al.
Physical Review Letters
|
February 7, 2013
Incorporation of nonmetal impurities at the anatase TiO2(001)-(1 × 4) surface
Jun Hee Lee, Daniel Fernandez Hevia, Annabella Selloni
The Journal of Physical Chemistry. B
|
July 21, 2006
Role of molecular conjugation in the surface radical reaction of aldehydes with H-Si(111): first principles study
Yosuke Kanai, Noboru Takeuchi, Roberto Car, et al.
The Journal of Physical Chemistry. B
|
December 8, 2006
Side-by-side characterization of electron tunneling through monolayers of isomeric molecules: a combined experimental and theoretical study
Jian Liang, Qiang Sun, Annabella Selloni, et al.
The Journal of Physical Chemistry. B
|
July 21, 2006
First-principles studies of vanadia-titania catalysts: beyond the monolayer
Andrea Vittadini, Maurizio Casarin, Mauro Sambi, et al.
The Journal of Chemical Physics
|
November 14, 2025
Infrared spectral signatures of interfacial water at TiO2-electrolyte interfaces from deep potential molecular dynamics
Chunyi Zhang, Zheng Yu, Roberto Car, et al.
Proceedings of the National Academy of Sciences of the United States of America
|
August 20, 2025
Tuning water dissociation at oxide-electrolyte interfaces with electric fields
Chunyi Zhang, Zheng Yu, Roberto Car, et al.
Nature Materials
|
July 18, 2006
Steps on anatase TiO2(101)
Xue-Qing Gong, Annabella Selloni, Matthias Batzill, et al.
The Journal of Physical Chemistry. B
|
September 10, 2009
Hydrogen production by the naked active site of the di-iron hydrogenases in water
Federico Zipoli, Roberto Car, Morrel H Cohen, et al.
Page
of 14