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Journal Articles

The experimental approach for the interleaved joint modulation of PHIP and NMR

Zeyu Zheng, Min Liu, Xinchang Wang, Wenlong Jiang, Qiwei Peng, Huijun Sun, Zhong Chen

J. Chem. Phys. 159, 184201 (2023)

https://doi.org/10.1063/5.0173895

Published: November 2023

View article titled, The experimental approach for the interleaved joint modulation of PHIP and NMR

Includes: Supplementary data

Journal Articles

Hydrogen-mediated polarity compensation on the (110) surface terminations of ABO₃ perovskites

Victor Fung, Guoxiang Hu, Zili Wu, De-en Jiang

J. Chem. Phys. 159, 174706 (2023)

https://doi.org/10.1063/5.0161435

Published: November 2023

View article titled, Hydrogen-mediated polarity compensation on the (110) surface terminations of ABO3 perovskites

Includes: Supplementary data

Journal Articles

Similar electronic state effect enables excellent activity for nitrate-to-ammonia electroreduction on both high- and low-density double-atom catalysts

Wenjing Lv, Jianming Deng, Donghai Wu, Bingling He, Gang Tang, Dongwei Ma, Yu Jia, Peng Lv

J. Chem. Phys. 159, 164704 (2023)

https://doi.org/10.1063/5.0162029

Published: October 2023

View article titled, Similar electronic state effect enables excellent activity for nitrate-to-ammonia electroreduction on both high- and low-density double-atom catalysts

Includes: Supplementary data

Journal Articles

Solvation of furfural at metal–water interfaces: Implications for aqueous phase hydrogenation reactions

Sihang Liu, Sudarshan Vijay, Mianle Xu, Ang Cao, Hector Prats, Georg Kastlunger, Hendrik H. Heenen, Nitish Govindarajan

J. Chem. Phys. 159, 084702 (2023)

https://doi.org/10.1063/5.0157573

Published: August 2023

View article titled, Solvation of furfural at metal–water interfaces: Implications for aqueous phase hydrogenation reactions

Includes: Supplementary data

Journal Articles

Reaction-induced iodine adsorption on Cu surfaces facilitates electrocatalytic CO₂ reduction

Xinyue Wang, Chenyan Guo, Bowen Zhu, Daizhen Xiao, Dunfeng Gao, Zhi Liu, Fan Yang

J. Chem. Phys. 158, 204701 (2023)

https://doi.org/10.1063/5.0147300

Published: May 2023

View article titled, Reaction-induced iodine adsorption on Cu surfaces facilitates electrocatalytic CO2 reduction

Includes: Supplementary data

Journal Articles

Supraparticles for naked-eye H₂ indication and monitoring: Improving performance by variation of the catalyst nanoparticles

Kailun Zhang, Simon Schötz, Jakob Reichstein, Philipp Groppe, Nina Stockinger, Susanne Wintzheimer, Karl Mandel, Jörg Libuda, Tanja Retzer

J. Chem. Phys. 158, 134722 (2023)

https://doi.org/10.1063/5.0135130

Published: April 2023

View article titled, Supraparticles for naked-eye H2 indication and monitoring: Improving performance by variation of the catalyst nanoparticles

Includes: Supplementary data

Journal Articles

High-throughput ab initio reaction mechanism exploration in the cloud with automated multi-reference validation

Jan P. Unsleber, Hongbin Liu, Leopold Talirz, Thomas Weymuth, Maximilian Mörchen, Adam Grofe, Dave Wecker, Christopher J. Stein, Ajay Panyala, Bo Peng, Karol Kowalski, Matthias Troyer, Markus Reiher

J. Chem. Phys. 158, 084803 (2023)

https://doi.org/10.1063/5.0136526

Published: February 2023

View article titled, High-throughput ab initio reaction mechanism exploration in the cloud with automated multi-reference validation

Journal Articles

Computational description of surface hydride phases on Pt(111) electrodes

Selwyn Hanselman, Federico Calle-Vallejo, Marc T. M. Koper

J. Chem. Phys. 158, 014703 (2023)

https://doi.org/10.1063/5.0125436

Published: January 2023

View article titled, Computational description of surface hydride phases on Pt(111) electrodes

Includes: Supplementary data

Journal Articles

In situ identification of surface sites in Cu–Pt bimetallic catalysts: Gas-induced metal segregation

Tongxin Han, Yuanyuan Li, Yueqiang Cao, Ilkeun Lee, Xinggui Zhou, Anatoly I. Frenkel, Francisco Zaera

J. Chem. Phys. 157, 234706 (2022)

https://doi.org/10.1063/5.0130431

Published: December 2022

View article titled, In situ identification of surface sites in Cu–Pt bimetallic catalysts: Gas-induced metal segregation

Includes: Supplementary data

Journal Articles

Revealing the synergy between zinc and aluminum in Cu/ZnO/Al₂O₃ industrial catalyst

Yangyang Xu, Zhibin Dai, Yanyan Ding, Lixin Zhang

J. Chem. Phys. 157, 221101 (2022)

https://doi.org/10.1063/5.0117718

Published: December 2022

View article titled, Revealing the synergy between zinc and aluminum in Cu/ZnO/Al2O3 industrial catalyst

Journal Articles

Polarizing insensitive nuclei at ultralow magnetic fields using parahydrogen: A facile route to optimize adiabatic magnetic field sweeps

Vitaly P. Kozienko, Alexey S. Kiryutin, Alexandra V. Yurkovskaya

J. Chem. Phys. 157, 174201 (2022)

https://doi.org/10.1063/5.0107622

Published: November 2022

View article titled, Polarizing insensitive nuclei at ultralow magnetic fields using parahydrogen: A facile route to optimize adiabatic magnetic field sweeps

Journal Articles

Theoretical understanding on all-solid frustrated Lewis pair sites of C₂N anchored by single metal atom

Yijia Zhu, Changping Jian, Ruifang Xue, Wei Zhang, Rou Guo, Yijing Gao, De-Li Chen, Fumin Zhang, Weidong Zhu, Fang-Fang Wang

J. Chem. Phys. 157, 054704 (2022)

https://doi.org/10.1063/5.0100170

Published: August 2022

View article titled, Theoretical understanding on all-solid frustrated Lewis pair sites of C2N anchored by single metal atom

Includes: Supplementary data

Journal Articles

Ab initio study of the adsorption properties of CO₂ reduction intermediates: The effect of Ni₅Ga₃ alloy and the Ni₅Ga₃/ZrO₂ interface

Rafael A. De Sousa, Vivianne K. Ocampo-Restrepo, Lucas G. Verga, Juarez L. F. Da Silva

J. Chem. Phys. 156, 214106 (2022)

https://doi.org/10.1063/5.0091145

Published: June 2022

View article titled, Ab initio study of the adsorption properties of CO2 reduction intermediates: The effect of Ni5Ga3 alloy and the Ni5Ga3/ZrO2 interface

Includes: Supplementary data

Journal Articles

Erratum: “Determining the enantioselectivity of asymmetric hydrogenation through parahydrogen-induced hyperpolarization” [J. Chem. Phys. 155, 161101 (2021)]

Wenlong Jiang, Qiwei Peng, Huijun Sun, Qi Zhang, Chengda Huang, Shuohui Cao, Xinchang Wang, Zhong Chen

J. Chem. Phys. 156, 179901 (2022)

https://doi.org/10.1063/5.0095041

Published: May 2022

View article titled, Erratum: “Determining the enantioselectivity of asymmetric hydrogenation through parahydrogen-induced hyperpolarization” [J. Chem. Phys. 155, 161101 (2021)]

Journal Articles

Explaining the structure sensitivity of Pt and Rh for aqueous-phase hydrogenation of phenol

Isaiah Barth, James Akinola, Jonathan Lee, Oliver Y. Gutiérrez, Udishnu Sanyal, Nirala Singh, Bryan R. Goldsmith

J. Chem. Phys. 156, 104703 (2022)

https://doi.org/10.1063/5.0085298

Published: March 2022

View article titled, Explaining the structure sensitivity of Pt and Rh for aqueous-phase hydrogenation of phenol

Includes: Supplementary data

Journal Articles

Role of ripples in altering the electronic and chemical properties of graphene

Chang-Eun Kim, Jiwoo Lee, Aron Walsh, Vincenzo Lordi, David F. Bahr

J. Chem. Phys. 156, 054708 (2022)

https://doi.org/10.1063/5.0073701

Published: February 2022

View article titled, Role of ripples in altering the electronic and chemical properties of graphene

Includes: Supplementary data

Journal Articles

The role of H–H interactions and impurities on the structure and energetics of H/Pd(111)

K. Thürmer, N. C. Bartelt, J. A. Whaley, A. H. McDaniel, F. El Gabaly

J. Chem. Phys. 156, 044707 (2022)

https://doi.org/10.1063/5.0068291

Published: January 2022

View article titled, The role of H–H interactions and impurities on the structure and energetics of H/Pd(111)

Includes: Supplementary data

Journal Articles

Using C-DFT to develop an e-ReaxFF force field for acetophenone radical anion

Katheryn A. Penrod, Maximiliano Aldo Burgess, Dooman Akbarian, Ismaila Dabo, W. H. Hunter Woodward, Adri C. T. van Duin

J. Chem. Phys. 155, 214104 (2021)

https://doi.org/10.1063/5.0064705

Published: December 2021

View article titled, Using C-DFT to develop an e-ReaxFF force field for acetophenone radical anion

Includes: Supplementary data

Journal Articles

Determining the enantioselectivity of asymmetric hydrogenation through parahydrogen-induced hyperpolarization

Wenlong Jiang, Qiwei Peng, Huijun Sun, Qi Zhang, Chengda Huang, Shuohui Cao, Xinchang Wang, Zhong Chen

J. Chem. Phys. 155, 161101 (2021)

https://doi.org/10.1063/5.0067959

Published: October 2021

View article titled, Determining the enantioselectivity of asymmetric hydrogenation through parahydrogen-induced hyperpolarization

Includes: Supplementary data

Journal Articles

Evaluating the stability and activity of dilute Cu-based alloys for electrochemical CO₂ reduction

Stephen E. Weitzner, Sneha A. Akhade, Ajay R. Kashi, Zhen Qi, Aya K. Buckley, Ziyang Huo, Sichao Ma, Monika Biener, Brandon C. Wood, Kendra P. Kuhl, Joel B. Varley, Juergen Biener

J. Chem. Phys. 155, 114702 (2021)

https://doi.org/10.1063/5.0067700

Published: September 2021

View article titled, Evaluating the stability and activity of dilute Cu-based alloys for electrochemical CO2 reduction

Includes: Supplementary data

NARROW

Topics

The experimental approach for the interleaved joint modulation of PHIP and NMR

Hydrogen-mediated polarity compensation on the (110) surface terminations of ABO₃ perovskites

Similar electronic state effect enables excellent activity for nitrate-to-ammonia electroreduction on both high- and low-density double-atom catalysts

Solvation of furfural at metal–water interfaces: Implications for aqueous phase hydrogenation reactions

Reaction-induced iodine adsorption on Cu surfaces facilitates electrocatalytic CO₂ reduction

Supraparticles for naked-eye H₂ indication and monitoring: Improving performance by variation of the catalyst nanoparticles

High-throughput ab initio reaction mechanism exploration in the cloud with automated multi-reference validation

Computational description of surface hydride phases on Pt(111) electrodes

In situ identification of surface sites in Cu–Pt bimetallic catalysts: Gas-induced metal segregation

Revealing the synergy between zinc and aluminum in Cu/ZnO/Al₂O₃ industrial catalyst

Polarizing insensitive nuclei at ultralow magnetic fields using parahydrogen: A facile route to optimize adiabatic magnetic field sweeps

Theoretical understanding on all-solid frustrated Lewis pair sites of C₂N anchored by single metal atom

Ab initio study of the adsorption properties of CO₂ reduction intermediates: The effect of Ni₅Ga₃ alloy and the Ni₅Ga₃/ZrO₂ interface

Erratum: “Determining the enantioselectivity of asymmetric hydrogenation through parahydrogen-induced hyperpolarization” [J. Chem. Phys. 155, 161101 (2021)]

Explaining the structure sensitivity of Pt and Rh for aqueous-phase hydrogenation of phenol

Role of ripples in altering the electronic and chemical properties of graphene

The role of H–H interactions and impurities on the structure and energetics of H/Pd(111)

Using C-DFT to develop an e-ReaxFF force field for acetophenone radical anion

Determining the enantioselectivity of asymmetric hydrogenation through parahydrogen-induced hyperpolarization

Evaluating the stability and activity of dilute Cu-based alloys for electrochemical CO₂ reduction

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