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Journal Articles

Effect of H₂O and CO₂ on CO oxidation over Pt/SSZ-13 with active sites regulated by Lewis acidity

Yunhe Li, Yanming Ma, Yilin Wei, Peiyuan Liang, Yixuan Yu, Wei Pei, Tianjun Sun

J. Chem. Phys. 161, 234709 (2024)

https://doi.org/10.1063/5.0242302

Published: December 2024

View articletitled, Effect of H2O and CO2 on CO oxidation over Pt/SSZ-13 with active sites regulated by Lewis acidity

Journal Articles

Elucidating the intrinsic relationship between redox properties of CeO₂ and CH₄ oxidation activity: A theoretical perspective

Juan Li, Shuyun Zhou, Peng Li, Shulan Zhou, Qiang Wan, Hua Guo, Sen Lin

J. Chem. Phys. 161, 174707 (2024)

https://doi.org/10.1063/5.0232026

Published: November 2024

View articletitled, Elucidating the intrinsic relationship between redox properties of CeO2 and CH4 oxidation activity: A theoretical perspective

Journal Articles

Probing photochemical dynamics using electronic vs vibrational sum-frequency spectroscopy: The case of the hydrated electron at the water/air interface

Faith G. Pritchard, Caleb J. C. Jordan, Jan R. R. Verlet

J. Chem. Phys. 161, 170901 (2024)

https://doi.org/10.1063/5.0235875

Published: November 2024

View articletitled, Probing photochemical dynamics using electronic vs vibrational sum-frequency spectroscopy: The case of the hydrated electron at the water/air interface

Journal Articles

A configuration sampling study of reaction intermediates constituting catalytic cycles for CO oxidation with Pt₁/TiO₂

Nicholas Humphrey, Selin Bac, Shaama Mallikarjun Sharada

J. Chem. Phys. 161, 114709 (2024)

https://doi.org/10.1063/5.0225962

Published: September 2024

View articletitled, A configuration sampling study of reaction intermediates constituting catalytic cycles for CO oxidation with Pt1/TiO2

Journal Articles

On-the-fly kinetic Monte Carlo simulations with neural network potentials for surface diffusion and reaction

Tomoko Yokaichiya, Tatsushi Ikeda, Koki Muraoka, Akira Nakayama

J. Chem. Phys. 160, 204108 (2024)

https://doi.org/10.1063/5.0199240

Published: May 2024

View articletitled, On-the-fly kinetic Monte Carlo simulations with neural network potentials for surface diffusion and reaction

Journal Articles

Probabilistic microkinetic modeling: Species balance equations for a catalyst surface containing multiple short-range order parameters to capture spatial correlations

Aditya Kumar, Abhijit Chatterjee

J. Chem. Phys. 160, 204107 (2024)

https://doi.org/10.1063/5.0209343

Published: May 2024

View articletitled, Probabilistic microkinetic modeling: Species balance equations for a catalyst surface containing multiple short-range order parameters to capture spatial correlations

Journal Articles

Cocatalyst activity mapping for photocatalytic materials revealed by the pattern-illumination time-resolved phase microscopy

Yuta Egawa, Kei Kawaguchi, Zhenhua Pan, Kenji Katayama

J. Chem. Phys. 160, 164705 (2024)

https://doi.org/10.1063/5.0203491

Published: April 2024

View articletitled, Cocatalyst activity mapping for photocatalytic materials revealed by the pattern-illumination time-resolved phase microscopy

Includes: Supplementary data

Journal Articles

Photoredox matching of earth-abundant photosensitizers with hydrogen evolving catalysts by first-principles predictions

Iria Bolaño Losada, Petter Persson

J. Chem. Phys. 160, 074302 (2024)

https://doi.org/10.1063/5.0174837

Published: February 2024

View articletitled, Photoredox matching of earth-abundant photosensitizers with hydrogen evolving catalysts by first-principles predictions

Includes: Supplementary data

Journal Articles

Constructing an oxygen vacancy- and hydroxyl-rich TiO₂-supported Pd catalyst with improved Pd dispersion and catalytic stability

Huimin Liu, Chenyi Yuan, Shipeng Wu, Chao Sun, Zhen Huang, Hualong Xu, Wei Shen

J. Chem. Phys. 159, 124701 (2023)

https://doi.org/10.1063/5.0171023

Published: September 2023

View articletitled, Constructing an oxygen vacancy- and hydroxyl-rich TiO2-supported Pd catalyst with improved Pd dispersion and catalytic stability

Includes: Supplementary data

Journal Articles

Quantum state-resolved methane scattering from Ni(111) and NiO(111) by bolometer infrared laser tagging: The effect of surface oxidation

Christopher S. Reilly, Patrick Floß, Bo-Jung Chen, Daniel J. Auerbach, Rainer D. Beck

J. Chem. Phys. 158, 214202 (2023)

https://doi.org/10.1063/5.0150009

Published: June 2023

View articletitled, Quantum state-resolved methane scattering from Ni(111) and NiO(111) by bolometer infrared laser tagging: The effect of surface oxidation

Includes: Supplementary data

Journal Articles

Symmetry-resolved CO desorption and oxidation dynamics on O/Ru(0001) probed at the C K-edge by ultrafast x-ray spectroscopy

J. Chem. Phys. 157, 164705 (2022)

https://doi.org/10.1063/5.0114399

Published: October 2022

View articletitled, Symmetry-resolved CO desorption and oxidation dynamics on O/Ru(0001) probed at the C K-edge by ultrafast x-ray spectroscopy

Includes: Supplementary data

Journal Articles

Effect of temperature on CO oxidation over Pt(111) in two-dimensional confinement

Nidhi Tiwari, Seenivasan Hariharan, Ashwani K. Tiwari

J. Chem. Phys. 157, 144701 (2022)

https://doi.org/10.1063/5.0116783

Published: October 2022

View articletitled, Effect of temperature on CO oxidation over Pt(111) in two-dimensional confinement

Includes: Supplementary data

Journal Articles

Efficient charge transfer in an aggregation-induced nanocavity of Au nanoclusters

Jueun Bae, Juhee Ha, Youngsoo Kim

J. Chem. Phys. 157, 101102 (2022)

https://doi.org/10.1063/5.0101969

Published: September 2022

View articletitled, Efficient charge transfer in an aggregation-induced nanocavity of Au nanoclusters

Includes: Supplementary data

Journal Articles

Coarse-grained description of monounsaturated peroxidized phospholipid bilayers

Yangyang Zhang, Donghui Liu, Yiyang Zhang, Yachong Guo, Wenfei Li, Fabrice Thalmann

J. Chem. Phys. 157, 085103 (2022)

https://doi.org/10.1063/5.0096658

Published: August 2022

View articletitled, Coarse-grained description of monounsaturated peroxidized phospholipid bilayers

Includes: Supplementary data

Journal Articles

Role of bimetallic Au–Ir subnanometer clusters mediating O₂ adsorption and dissociation on anatase TiO₂ (101)

J. Fabila, D. Romero, O. Paz-Borbón, F. Buendía

J. Chem. Phys. 157, 084309 (2022)

https://doi.org/10.1063/5.0100739

Published: August 2022

View articletitled, Role of bimetallic Au–Ir subnanometer clusters mediating O2 adsorption and dissociation on anatase TiO2 (101)

Includes: Supplementary data

Journal Articles

Reorganization free energy of copper proteins in solution, in vacuum, and on metal surfaces

Outi Vilhelmiina Kontkanen, Denys Biriukov, Zdenek Futera

J. Chem. Phys. 156, 175101 (2022)

https://doi.org/10.1063/5.0085141

Published: May 2022

View articletitled, Reorganization free energy of copper proteins in solution, in vacuum, and on metal surfaces

Includes: Supplementary data

Journal Articles

Time-resolved electronic sum-frequency generation spectroscopy with fluorescence suppression using optical Kerr gating

Caleb J. C. Jordan, Jan R. R. Verlet

J. Chem. Phys. 155, 164202 (2021)

https://doi.org/10.1063/5.0065460

Published: October 2021

View articletitled, Time-resolved electronic sum-frequency generation spectroscopy with fluorescence suppression using optical Kerr gating

Journal Articles

Adsorbate-assisted migration of the metal atom in atomically dispersed catalysts: An ab initio molecular dynamics study

Nicholas Humphrey, Selin Bac, Shaama Mallikarjun Sharada

J. Chem. Phys. 154, 234709 (2021)

https://doi.org/10.1063/5.0054991

Published: June 2021

View articletitled, Adsorbate-assisted migration of the metal atom in atomically dispersed catalysts: An ab initio molecular dynamics study

Includes: Supplementary data

Journal Articles

On the redox property of Ag₁₆Au₁₃ clusters: One-way conversion from anionic [Au₁₃Ag₁₆L₂₄]^{3 −} to charge neutral [Au₁₃Ag₁₆L₂₄]

Qing Chen, Zhaoxian Qin, Shuang Liu, Mingchang Zhu, Gao Li

J. Chem. Phys. 154, 164308 (2021)

https://doi.org/10.1063/5.0048931

Published: April 2021

View articletitled, On the redox property of Ag16Au13 clusters: One-way conversion from anionic [Au13Ag16L24]3 − to charge neutral [Au13Ag16L24]

Journal Articles

Heterojunction of CuO nanoclusters with TiO₂ for photo-oxidation of organic compounds and for hydrogen production

Maria Guadalupe Méndez-Medrano, Ewa Kowalska, Bunsho Ohtani, Daniel Bahena Uribe, Christophe Colbeau-Justin, Sven Rau, José Luis Rodríguez-López, Hynd Remita

J. Chem. Phys. 153, 034705 (2020)

https://doi.org/10.1063/5.0015277

Published: July 2020

View articletitled, Heterojunction of CuO nanoclusters with TiO2 for photo-oxidation of organic compounds and for hydrogen production

Includes: Supplementary data

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Effect of H₂O and CO₂ on CO oxidation over Pt/SSZ-13 with active sites regulated by Lewis acidity

Elucidating the intrinsic relationship between redox properties of CeO₂ and CH₄ oxidation activity: A theoretical perspective

Probing photochemical dynamics using electronic vs vibrational sum-frequency spectroscopy: The case of the hydrated electron at the water/air interface

A configuration sampling study of reaction intermediates constituting catalytic cycles for CO oxidation with Pt₁/TiO₂

On-the-fly kinetic Monte Carlo simulations with neural network potentials for surface diffusion and reaction

Probabilistic microkinetic modeling: Species balance equations for a catalyst surface containing multiple short-range order parameters to capture spatial correlations

Cocatalyst activity mapping for photocatalytic materials revealed by the pattern-illumination time-resolved phase microscopy

Photoredox matching of earth-abundant photosensitizers with hydrogen evolving catalysts by first-principles predictions

Constructing an oxygen vacancy- and hydroxyl-rich TiO₂-supported Pd catalyst with improved Pd dispersion and catalytic stability

Quantum state-resolved methane scattering from Ni(111) and NiO(111) by bolometer infrared laser tagging: The effect of surface oxidation

Symmetry-resolved CO desorption and oxidation dynamics on O/Ru(0001) probed at the C K-edge by ultrafast x-ray spectroscopy

Effect of temperature on CO oxidation over Pt(111) in two-dimensional confinement

Efficient charge transfer in an aggregation-induced nanocavity of Au nanoclusters

Coarse-grained description of monounsaturated peroxidized phospholipid bilayers

Role of bimetallic Au–Ir subnanometer clusters mediating O₂ adsorption and dissociation on anatase TiO₂ (101)

Reorganization free energy of copper proteins in solution, in vacuum, and on metal surfaces

Time-resolved electronic sum-frequency generation spectroscopy with fluorescence suppression using optical Kerr gating

Adsorbate-assisted migration of the metal atom in atomically dispersed catalysts: An ab initio molecular dynamics study

On the redox property of Ag₁₆Au₁₃ clusters: One-way conversion from anionic [Au₁₃Ag₁₆L₂₄]^{3 −} to charge neutral [Au₁₃Ag₁₆L₂₄]

Heterojunction of CuO nanoclusters with TiO₂ for photo-oxidation of organic compounds and for hydrogen production

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