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Journal of Chemical Theory and Computation
|
July 7, 2021
Using DFTB to Model Photocatalytic Anatase-Rutile TiO<sub>2</sub> Nanocrystalline Interfaces and Their Band Alignment
Verena Kristin Gupta, Bálint Aradi, Kyoung Kweon, 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.
ACS Nano
|
February 28, 2017
Photoinduced Stark Effects and Mechanism of Ion Displacement in Perovskite Solar Cell Materials
Meysam Pazoki, T Jesper Jacobsson, Jolla Kullgren, et al.
The Journal of Chemical Physics
|
August 3, 2019
Anion-mediated electronic effects in reducible oxides: Tuning the valence band of ceria via fluorine doping
Miroslav Kettner, Tomáš Duchoň, Matthew J Wolf, et al.
Nano Letters
|
January 8, 2021
Phonon-Assisted Hot Carrier Generation in Plasmonic Semiconductor Systems
Yocefu Hattori, Jie Meng, Kaibo Zheng, et al.
The Journal of Chemical Physics
|
March 2, 2026
Beyond the surface: Investigating CO2 electroreduction pathways on copper foil
Neda Irannejad Najafabadi, Dan Li, Varun Raj Damerla, et al.
ACS Nano
|
June 29, 2018
Dedoping of Lead Halide Perovskites Incorporating Monovalent Cations
Mojtaba Abdi-Jalebi, Meysam Pazoki, Bertrand Philippe, et al.
Nature Communications
|
March 6, 2025
The dynamics of plasmon-induced hot carrier creation in colloidal gold
Anna Wach, Robert Bericat-Vadell, Camila Bacellar, et al.
The Journal of Chemical Physics
|
November 13, 2025
A foundation model for atomistic materials chemistry
Ilyes Batatia, Philipp Benner, Yuan Chiang, et al.
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of 3
Search research articles
Search
Showing results (21-30 of 29) with videos related to
Sort By:
Page
of 3
You have reached the last page of results.
This site can display upto 29 results.
Journal of Chemical Theory and Computation
|
July 7, 2021
Using DFTB to Model Photocatalytic Anatase-Rutile TiO<sub>2</sub> Nanocrystalline Interfaces and Their Band Alignment
Verena Kristin Gupta, Bálint Aradi, Kyoung Kweon, 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.
ACS Nano
|
February 28, 2017
Photoinduced Stark Effects and Mechanism of Ion Displacement in Perovskite Solar Cell Materials
Meysam Pazoki, T Jesper Jacobsson, Jolla Kullgren, et al.
The Journal of Chemical Physics
|
August 3, 2019
Anion-mediated electronic effects in reducible oxides: Tuning the valence band of ceria via fluorine doping
Miroslav Kettner, Tomáš Duchoň, Matthew J Wolf, et al.
Nano Letters
|
January 8, 2021
Phonon-Assisted Hot Carrier Generation in Plasmonic Semiconductor Systems
Yocefu Hattori, Jie Meng, Kaibo Zheng, et al.
The Journal of Chemical Physics
|
March 2, 2026
Beyond the surface: Investigating CO2 electroreduction pathways on copper foil
Neda Irannejad Najafabadi, Dan Li, Varun Raj Damerla, et al.
ACS Nano
|
June 29, 2018
Dedoping of Lead Halide Perovskites Incorporating Monovalent Cations
Mojtaba Abdi-Jalebi, Meysam Pazoki, Bertrand Philippe, et al.
Nature Communications
|
March 6, 2025
The dynamics of plasmon-induced hot carrier creation in colloidal gold
Anna Wach, Robert Bericat-Vadell, Camila Bacellar, et al.
The Journal of Chemical Physics
|
November 13, 2025
A foundation model for atomistic materials chemistry
Ilyes Batatia, Philipp Benner, Yuan Chiang, et al.
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of 3