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Journal Articles

Copper catastrophic oxidation: Theory and mechanisms

Valery V. Belousov

J. Chem. Phys. 161, 244705 (2024)

https://doi.org/10.1063/5.0238778

Published: December 2024

View article titled, Copper catastrophic oxidation: Theory and mechanisms

Journal Articles

Vibrational frequencies of CO bound to all three low-index cerium oxide surfaces: A consistent theoretical description of vacancy-induced changes using density functional theory

Pablo G. Lustemberg, Chengwu Yang, Yuemin Wang, Christof Wöll, M. Verónica Ganduglia-Pirovano

J. Chem. Phys. 159, 034704 (2023)

https://doi.org/10.1063/5.0153745

Published: July 2023

View article titled, Vibrational frequencies of CO bound to all three low-index cerium oxide surfaces: A consistent theoretical description of vacancy-induced changes using density functional theory

Includes: Supplementary data

Journal Articles

Water adsorption on lead dioxide from ab initio molecular dynamics simulations

Yoshiyuki Kubota

J. Chem. Phys. 158, 134718 (2023)

https://doi.org/10.1063/5.0143220

Published: April 2023

View article titled, Water adsorption on lead dioxide from ab initio molecular dynamics simulations

Includes: Supplementary data

Journal Articles

Analytical model for ionic current dominated corrosion of nanoelectrodes in metalized films: Frequency and electric stress

Hua Li, Tian Qiu, Zheng Li, Fuchang Lin, Qin Zhang

J. Chem. Phys. 158, 114702 (2023)

https://doi.org/10.1063/5.0141070

Published: March 2023

View article titled, Analytical model for ionic current dominated corrosion of nanoelectrodes in metalized films: Frequency and electric stress

Journal Articles

Polaronic defects in monolayer CeO₂: Quantum confinement effect and strain engineering

Ling Zhang, Guo-Xiang Zhi, Qingling Meng, Wenzhen Dou, Chenqiang Hua, Lu Sun, Miao Zhou

J. Chem. Phys. 157, 194701 (2022)

https://doi.org/10.1063/5.0122958

Published: November 2022

View article titled, Polaronic defects in monolayer CeO2: Quantum confinement effect and strain engineering

Includes: Supplementary data

Journal Articles

Pyrolysis of mass-selected (V₂O₅)_NO⁻ (N = 1–6) clusters in a high-temperature linear ion trap reactor

Man Ruan, Qing-Yu Liu, Yan-Xia Zhao, Gong-Ping Wei, Xi-Guan Zhao, Qian Li, Sheng-Gui He

J. Chem. Phys. 157, 114301 (2022)

https://doi.org/10.1063/5.0107437

Published: September 2022

View article titled, Pyrolysis of mass-selected (V2O5)NO− (N = 1–6) clusters in a high-temperature linear ion trap reactor

Includes: Supplementary data

Journal Articles

Strain effect on adsorption and reactions of AHx (A = C, N, O, x ≤ 3) on In₂O₃(110), TiO₂(110), and ZrO₂(101) surfaces

Huili Lu, Zhao-Xu Chen

J. Chem. Phys. 157, 054705 (2022)

https://doi.org/10.1063/5.0099191

Published: August 2022

View article titled, Strain effect on adsorption and reactions of AHx (A = C, N, O, x ≤ 3) on In2O3(110), TiO2(110), and ZrO2(101) surfaces

Includes: Supplementary data

Journal Articles

General embedded cluster protocol for accurate modeling of oxygen vacancies in metal-oxides

Benjamin X. Shi, Venkat Kapil, Andrea Zen, Ji Chen, Ali Alavi, Angelos Michaelides

J. Chem. Phys. 156, 124704 (2022)

https://doi.org/10.1063/5.0087031

Published: March 2022

View article titled, General embedded cluster protocol for accurate modeling of oxygen vacancies in metal-oxides

Includes: Supplementary data

Journal Articles

Predicting inorganic dimensionality in templated metal oxides

Qianxiang Ai, Davion Marquise Williams, Matthew Danielson, Liam G. Spooner, Joshua A. Engler, Zihui Ding, Matthias Zeller, Alexander J. Norquist, Joshua Schrier

J. Chem. Phys. 154, 184708 (2021)

https://doi.org/10.1063/5.0044992

Published: May 2021

View article titled, Predicting inorganic dimensionality in templated metal oxides

Includes: Supplementary data

Journal Articles

A lacunary tungstomolybdophosphate as an electronic pendulum: The “blue” electron under examination

Nuno A. G. Bandeira, Huizhang Liu, Maria José Calhorda

J. Chem. Phys. 154, 124301 (2021)

https://doi.org/10.1063/5.0039092

Published: March 2021

View article titled, A lacunary tungstomolybdophosphate as an electronic pendulum: The “blue” electron under examination

Includes: Supplementary data

Journal Articles

IR multiple photon dissociation spectroscopy of MO₂⁺ (M = V, Nb, Ta)

Frank J. Wensink, Maximilian G. Münst, Jakob Heller, Milan Ončák, Joost M. Bakker, Christian van der Linde

J. Chem. Phys. 153, 171101 (2020)

https://doi.org/10.1063/5.0024675

Published: November 2020

View article titled, IR multiple photon dissociation spectroscopy of MO2+ (M = V, Nb, Ta)

Includes: Supplementary data

Journal Articles

The bond dissociation energy of VO measured by resonant three-photon ionization spectroscopy

Dakota M. Merriles, Andrew Sevy, Christopher Nielson, Michael D. Morse

J. Chem. Phys. 153, 024303 (2020)

https://doi.org/10.1063/5.0014006

Published: July 2020

View article titled, The bond dissociation energy of VO measured by resonant three-photon ionization spectroscopy

Journal Articles

Temperature dependence on bandgap of semiconductor photocatalysts

Y. Cho, A. Yamaguchi, R. Uehara, S. Yasuhara, T. Hoshina, M. Miyauchi

J. Chem. Phys. 152, 231101 (2020)

https://doi.org/10.1063/5.0012330

Published: June 2020

View article titled, Temperature dependence on bandgap of semiconductor photocatalysts

Includes: Supplementary data

Journal Articles

Oxygen evolution reaction: Bifunctional mechanism breaking the linear scaling relationship

Patrick Gono, Alfredo Pasquarello

J. Chem. Phys. 152, 104712 (2020)

https://doi.org/10.1063/1.5143235

Published: March 2020

View article titled, Oxygen evolution reaction: Bifunctional mechanism breaking the linear scaling relationship

Includes: Supplementary data

Journal Articles

Interface stabilization via lithium bis(fluorosulfonyl)imide additive as a key for promoted performance of graphite ‖ LiCoO₂ pouch cell under − 20 ○ C

Hieu Quang Pham, Gyeong Jun Chung, Jisoo Han, Eui-Hyung Hwang, Young-Gil Kwon, Seung-Wan Song

J. Chem. Phys. 152, 094709 (2020)

https://doi.org/10.1063/1.5144280

Published: March 2020

View article titled, Interface stabilization via lithium bis(fluorosulfonyl)imide additive as a key for promoted performance of graphite ‖ LiCoO2 pouch cell under − 20 ○ C

Journal Articles

Atomic scale step structure and orientation of a curved surface ZnO single crystal

Elin Grånäs, Björn Arndt, Christoph Seitz, Michael Wagstaffe, Andreas Stierle

J. Chem. Phys. 152, 074705 (2020)

https://doi.org/10.1063/1.5138909

Published: February 2020

View article titled, Atomic scale step structure and orientation of a curved surface ZnO single crystal

Journal Articles

MoO₃/Al₂O₃ catalysts for chemical-looping oxidative dehydrogenation of ethane

Petr Novotný, Seif Yusuf, Fanxing Li, H. Henry Lamb

J. Chem. Phys. 152, 044713 (2020)

https://doi.org/10.1063/1.5135920

Published: January 2020

View article titled, MoO3/Al2O3 catalysts for chemical-looping oxidative dehydrogenation of ethane

Includes: Supplementary data

Journal Articles

Improved description of hematite surfaces by the SCAN functional

Yitao Si, Mingtao Li, Zhaohui Zhou, Maochang Liu, Oleg Prezhdo

J. Chem. Phys. 152, 024706 (2020)

https://doi.org/10.1063/1.5134951

Published: January 2020

View article titled, Improved description of hematite surfaces by the SCAN functional

Journal Articles

Strong electrostatic adsorption of Pt onto SiO₂ partially overcoated Al₂O₃—Towards single atom catalysts

Zhenyu Bo, Lauren R. McCullough, Samuel Dull, M. Alexander Ardagh, Jie Wang, Justin Notestein

J. Chem. Phys. 151, 214703 (2019)

https://doi.org/10.1063/1.5128934

Published: December 2019

View article titled, Strong electrostatic adsorption of Pt onto SiO2 partially overcoated Al2O3—Towards single atom catalysts

Journal Articles

Development of a coarse-grain model for the description of the metal oxide-polymer interface from a bottom-up approach

José G. Solano Canchaya, Alain Dequidt, Sebastien Garruchet, Benoit Latour, Nicolas Martzel, Julien Devémy, Florent Goujon, Ronald Blaak, Benoit Schnell, Etienne Munch, Nicolas Seeboth, Patrice Malfreyt

J. Chem. Phys. 151, 064703 (2019)

https://doi.org/10.1063/1.5115148

Published: August 2019

View article titled, Development of a coarse-grain model for the description of the metal oxide-polymer interface from a bottom-up approach

Includes: Supplementary data

NARROW

Topics

Copper catastrophic oxidation: Theory and mechanisms

Vibrational frequencies of CO bound to all three low-index cerium oxide surfaces: A consistent theoretical description of vacancy-induced changes using density functional theory

Water adsorption on lead dioxide from ab initio molecular dynamics simulations

Analytical model for ionic current dominated corrosion of nanoelectrodes in metalized films: Frequency and electric stress

Polaronic defects in monolayer CeO₂: Quantum confinement effect and strain engineering

Pyrolysis of mass-selected (V₂O₅)_NO⁻ (N = 1–6) clusters in a high-temperature linear ion trap reactor

Strain effect on adsorption and reactions of AHx (A = C, N, O, x ≤ 3) on In₂O₃(110), TiO₂(110), and ZrO₂(101) surfaces

General embedded cluster protocol for accurate modeling of oxygen vacancies in metal-oxides

Predicting inorganic dimensionality in templated metal oxides

A lacunary tungstomolybdophosphate as an electronic pendulum: The “blue” electron under examination

IR multiple photon dissociation spectroscopy of MO₂⁺ (M = V, Nb, Ta)

The bond dissociation energy of VO measured by resonant three-photon ionization spectroscopy

Temperature dependence on bandgap of semiconductor photocatalysts

Oxygen evolution reaction: Bifunctional mechanism breaking the linear scaling relationship

Interface stabilization via lithium bis(fluorosulfonyl)imide additive as a key for promoted performance of graphite ‖ LiCoO₂ pouch cell under − 20 ○ C

Atomic scale step structure and orientation of a curved surface ZnO single crystal

MoO₃/Al₂O₃ catalysts for chemical-looping oxidative dehydrogenation of ethane

Improved description of hematite surfaces by the SCAN functional

Strong electrostatic adsorption of Pt onto SiO₂ partially overcoated Al₂O₃—Towards single atom catalysts

Development of a coarse-grain model for the description of the metal oxide-polymer interface from a bottom-up approach

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