Papers citing Oxidation states and ionicity
Many-particle covalency, ionicity, and atomicity revisited for a few simple example molecules
Journal of Physics B Atomic Molecular and Optical Physics · 2022
Maciej Hendzel, Maciej Fidrysiak, Józef Spałek
Read original paper ↗ ·Topology, Oxidation States, and Charge Transport in Ionic Conductors
Annalen der Physik · 2022
Paolo Pegolo, Stefano Baroni, Federico Grasselli
Read original paper ↗ ·Data-driven models for ground and excited states for Single Atoms on Ceria
npj Computational Materials · 2022
Julian Geiger, Albert Sabadell‐Rendón, Nathan Daelman, Núria López
Read original paper ↗ ·Phonon-Mediated Nonradiative Relaxation in Ln3+-Doped Luminescent Nanocrystals
ACS Materials Letters · 2022
Rui Shi, Anja‐Verena Mudring
Read original paper ↗ ·Experimental and Theoretical Characterization of Rh Single Atoms Supported on γ-Al2O3 with Varying Hydroxyl Contents during NO Reduction by CO
ACS Catalysis · 2022
Alexander J. Hoffman, Chithra Asokan, Nicholas Gadinas, Emily K. Schroeder, Gregory Zakem, Steven V. Nystrom, Andrew “Bean” Getsoian, Phillip Christopher, David D. Hibbitts
Read original paper ↗ ·Mechanistic Insights into the Oxidative and Reductive Quenching Cycles of Transition Metal Photoredox Catalysts through Effective Oxidation State Analysis
Inorganic Chemistry · 2022
Edinson Medina, Christian Sandoval‐Pauker, Pedro Salvador, Balázs Pintér
Read original paper ↗ ·Theoretical insight into the relevance between the oxidation states of CeO 2 supported Pt 4+/2+/1+/0/2− and their HER performance
CrystEngComm · 2022
Hongxian Liu, Changling Liu, Chao Ma, Dunhua Hong, Zhenxing Fang, Haitao Zhao, Tongwei Wu, Yanning Zhang
Read original paper ↗ ·Atomic and Electronic Structures of the Interfaces between Perovskite La0.75Sr0.25MnO3 and Brownmillerite SrCoO2.5
physica status solidi (b) · 2022
Z.J. Wu, Wandong Xing, Yuanmin Zhu, Rong Yu
Read original paper ↗ ·Does the Oxygen Evolution Reaction follow the classical OH*, O*, OOH* path on single atom catalysts?
Journal of Catalysis · 2022
Ilaria Barlocco, Luis A. Cipriano, Giovanni Di Liberto, Gianfranco Pacchioni
Read original paper ↗ ·Anionic nickel and nitrogen effects in the chiral antiferromagnetic antiperovskite Mn 3 NiN
Physical Chemistry Chemical Physics · 2023
E. Triana-Ramírez, Wilfredo Ibarra-Hernández, Andrés Camilo Garcia-Castro
Read original paper ↗ ·Cu-based catalyst designs in CO 2 electroreduction: precise modulation of reaction intermediates for high-value chemical generation
Chemical Science · 2023
Liangyiqun Xie, Yujing Jiang, Wenlei Zhu, Shichao Ding, Yang Zhou, Jun‐Jie Zhu
Read original paper ↗ ·Exploitation of mixed-valency chemistry for designing a monolayer with double ferroelectricity and triferroic couplings
Nanoscale · 2023
Yaxin Gao, Sha Li, Xiao Cheng Zeng, Menghao Wu
Read original paper ↗ ·FEFOS: a method to derive oxide formation energies from oxidation states
Catalysis Science & Technology · 2023
Michael John Craig, Felix Kleuker, Michal Bajdich, Max García‐Melchor
Read original paper ↗ ·Atomically Dispersed Alkaline‐Earth Metals as Active Centers for CO 2 Electroreduction to Exclusively Produce Formate
Small Structures · 2023
Donghai Wu, Jiarui Wu, Peng Lv, Haobo Li, Ke Chu, Dongwei Ma
Read original paper ↗ ·Breakdown of the correlation between oxidation states and core electron binding energies at the sub-nanoscale
Applied Surface Science · 2023
Federico Loi, Monica Pozzo, Luca Sbuelz, Luca Bignardi, Paolo Lacovig, Ezequiel Tosi, Silvano Lizzit, Aras Kartouzian, Ueli Heiz, R. Larciprete, Dario Alf `e, Alessandro Baraldi
Read original paper ↗ ·Low‐Valent Manganese Atoms Stabilized on Ceria for Nitrous Oxide Synthesis
Advanced Materials · 2023
Ivan Surin, Zhenchen Tang, Julian Geiger, Suyash Damir, Henrik Eliasson, Mikhail Agrachev, Frank Krumeich, Sharon Mitchell, Vita A. Kondratenko, Evgenii V. Kondratenko, Gunnar Jeschke, Rolf Erni, Núria López, Javier Pérez‐Ramírez
Read original paper ↗ ·Structure and stability investigation of oxygen interaction with Fe in bcc-Fe
Vacuum · 2023
Weidi Luo, Tingping Hou, Xuan Liang, Shi Cheng, Yihang Zheng, Yu Li, Xuefu Ye, Kaiming Wu
Read original paper ↗ ·Water Splitting on a Pt1/C3N4 Single Atom Catalyst: A Modeling Approach
Topics in Catalysis · 2023
Clara Saetta, Giovanni Di Liberto, Gianfranco Pacchioni
Read original paper ↗ ·Electronic structure and optical properties of Br- and Cl-doped rutile TiO2 for application in self-cleaning and photovoltaic panel’s coatings: first-principle calculations
Environmental Science and Pollution Research · 2023
Badr Akharkhach, Abdelfettah Barhdadi
Read original paper ↗ ·The physicochemical properties of the CeF3 – FLiNaK molten mixture: an in silico study
Molecular Simulation · 2023
Dmitry Zakiryanov
Read original paper ↗ ·Strain-tunable quantum anomalous Hall effect/quantum anomalous valley Hall effect in two-dimensional ferromagnetic non-Dirac topological half-metal N2Pd4S6
Applied Physics Letters · 2023
Xin Yang, Yanqing Shen, Jiajia Liu, Lingling Lv, Min Zhou, Yu Zhang, Xianghui Meng, Zhongxiang Zhou, Yangdong Zheng
Read original paper ↗ ·In Situ and Emerging Transmission Electron Microscopy for Catalysis Research
Chemical Reviews · 2023
Hsin‐Yun Chao, Kartik Venkatraman, Saman Moniri, Yongjun Jiang, Xuan Tang, Sheng Dai, Wenpei Gao, Jianwei Miao, Miaofang Chi
Read original paper ↗ ·Oxygen redox in LiNiO2 cathodes
Joule · 2023
Dae‐Hyung Lee, Minjeong Gong, Eunryeol Lee, Dong‐Hwa Seo
Read original paper ↗ ·Superior Reactivity of Molybdenum–Sulfur Cluster Anions Mo5S2– and Mo5S3– toward Dinitrogen
Inorganic Chemistry · 2023
Gui-Duo Jiang, Qi Yang, Gong‐Ping Wei, Ziyu Li, Sheng‐Gui He
Read original paper ↗ ·Ultra-wide band gap semiconductors β-Ga2O3 and ZnGa2O4 electronic properties
Venue not supplied by source · 2023
Zeyu Chi
Read original paper ↗ ·Composition Based Oxidation State Prediction of Materials Using Deep Learning Language Models
Advanced Science · 2023
Nihang Fu, Jeffrey Hu, Jeffrey Hu, Ying Feng, Gregory W. Morrison, Hans‐Conrad zur Loye, Jianjun Hu, Jianjun Hu
Read original paper ↗ ·CHGNet as a pretrained universal neural network potential for charge-informed atomistic modelling
Nature Machine Intelligence · 2023
Bowen Deng, Peichen Zhong, KyuJung Jun, Janosh Riebesell, Kevin Han, Christopher J. Bartel, Gerbrand Ceder
Read original paper ↗ ·Discordant Doping and Labile Silicon Atoms in Higher Manganese Silicide
ACS Applied Energy Materials · 2023
Nagendra S. Chauhan, Yuzuru Miyazaki
Read original paper ↗ ·The Energy Landscape of Magnetic Materials
Research Square · 2023
Louis Ponet, Enrico Di Lucente, Nicola Marzari
Read original paper ↗ ·Core hole electron screening in InSb
Journal of Electron Spectroscopy and Related Phenomena · 2023
Abdulrahman Alsawi, Connor R. J. Sait, David Hesp, P. Unsworth, M. J. Ashwin, V.R. Dhanak, Tim D. Veal, P. Weightman
Read original paper ↗ ·Local structural environment of single-atom catalysts
Inorganic Chemistry Frontiers · 2023
Zheng Chen, Lili Han
Read original paper ↗ ·Counting Electrons in Electrides
Journal of the American Chemical Society · 2023
Samuel M. Weaver, Jack D. Sundberg, Connor C. Slamowitz, Rebecca C. Radomsky, Matthew G. Lanetti, Lauren M. McRae, Scott C. Warren
Read original paper ↗ ·Electrocatalytic CO2 reduction to C2H4: From lab to fab
Journal of Energy Chemistry · 2023
Zeyu Guo, F.F. Yang, Xiaotong Li, Huiwen Zhu, Hainam Do, Kam Loon Fow, Jonathan D. Hirst, Tao Wu, Qiulin Ye, Yaqi Peng, Hao Bin Wu, Angjian Wu, Mengxia Xu
Read original paper ↗ ·Active site engineering of Zn-doped mesoporous ceria toward highly efficient organophosphorus hydrolase-mimicking nanozyme
Biosensors and Bioelectronics · 2023
Junsang Lee, Junsang Lee, Xuan Ai Le, Hoje Chun, Trung Hieu Vu, Daeeun Choi, Byungchan Han, Moon Il Kim, Jinwoo Lee, Jinwoo Lee
Read original paper ↗ ·Electron and Spin Delocalization in [Co6Se8(PEt3)6]0/+1 Superatoms
ChemPhysChem · 2023
Yunyao Xu, Jia Chen, Alexander P. Aydt, Lichirui Zhang, Ivan V. Sergeyev, Eric G. Keeler, Bonnie Choi, Shoushou He, David R. Reichman, Richard A. Friesner, Colin P. Nuckolls, Michael L. Steigerwald, Xavier Roy, Ann E. McDermott
Read original paper ↗ ·Application of valence-variable transition-metal-oxide-based nanomaterials in electrochemical analysis: A review
Analytica Chimica Acta · 2024
Huan Xu, Qiuyu Wang, Min Jiang, Shanshan Li
Read original paper ↗ ·Quantifying Atomic Volume, Partial Charge, and Electronegativity in Condensed Phases
The Journal of Physical Chemistry C · 2024
Stefano Racioppi, Per Hyldgaard, Martin Rahm
Read original paper ↗ ·Fundamental Structural and Electronic Understanding of Palladium Catalysts on Nitride and Oxide Supports
Angewandte Chemie International Edition · 2024
Junhao Huang, Marcus Klahn, Xinxin Tian, Stephan Bartling, Anna Zimina, Martin Radtke, Nils Rockstroh, Pawel Naliwajko, Norbert Steinfeldt, Tim Peppel, Jan‐Dierk Grunwaldt, Andrew James Logsdail, Haijun Jiao, Jennifer Strunk
Read original paper ↗ ·Fundamental Structural and Electronic Understanding of Palladium Catalysts on Nitride and Oxide Supports
Angewandte Chemie · 2024
Junhao Huang, Marcus Klahn, Xinxin Tian, Stephan Bartling, Anna Zimina, Martin Radtke, Nils Rockstroh, Pawel Naliwajko, Norbert Steinfeldt, Tim Peppel, Jan‐Dierk Grunwaldt, Andrew James Logsdail, Haijun Jiao, Jennifer Strunk
Read original paper ↗ ·Droplet‐Based Microfluidics Reveals Insights into Cross‐Coupling Mechanisms over Single‐Atom Heterogeneous Catalysts
Angewandte Chemie International Edition · 2024
Thomas Moragues, Georgios Giannakakis, Andrea Ruiz‐Ferrando, Camelia Nicoleta Borca, Thomas Huthwelker, Aram L. Bugaev, Andrew J. deMello, Javier Pérez‐Ramírez, Sharon Mitchell
Read original paper ↗ ·Droplet‐Based Microfluidics Reveals Insights into Cross‐Coupling Mechanisms over Single‐Atom Heterogeneous Catalysts
Angewandte Chemie · 2024
Thomas Moragues, Georgios Giannakakis, Andrea Ruiz‐Ferrando, Camelia Nicoleta Borca, Thomas Huthwelker, Aram L. Bugaev, Andrew J. deMello, Javier Pérez‐Ramírez, Sharon Mitchell
Read original paper ↗ ·Where are the Excess Electrons in Subvalent Compounds? The Case of Ag7Pt2O7
Inorganic Chemistry · 2024
Fernando Izquierdo‐Ruiz, Miguel Á. Salvadó, Álvaro Lobato, José Manuel Recio
Read original paper ↗ ·Tuning MXene Properties through Cu Intercalation: Coupled Guest/Host Redox and Pseudocapacitance
ACS Nano · 2024
Shianlin Wee, Xiliang Lian, Evgeniya Vorobyeva, Akhil Tayal, Vladimir V. Roddatis, Fabio La Mattina, Dario Gomez Vazquez, Netanel Shpigel, Mathieu Salanne, Maria R. Lukatskaya
Read original paper ↗ ·A Review of Synthesis and Novel Transport Properties of Multivalent Manganate Perovskite: Progress, Opportunities, and Challenges
Advanced Electronic Materials · 2024
Shouhua Feng, Yaowen Zhang, Hongwei Hou, Chunxia Wen, Xuanchen Dong, Wenshu Shi, Ruike Lv, Meichun Fu, Junwei Liu, Jiajun Lu, Longhui Duan, Mei Han, Beining Zheng, Lu Gao
Read original paper ↗ ·Aliovalent substitution of Al3+ in Li2ZrCl6 solid electrolyte towards large-scale application
Energy storage materials · 2024
Kang-Ning Gao, Fan Bai, Zhuang Zhi Sun, Tao Zhang
Read original paper ↗ ·APOST-3D: Chemical concepts from wavefunction analysis
The Journal of Chemical Physics · 2024
Pedro Salvador, Eloy Ramos‐Cordoba, Marc Montilla, Leila Pujal, Martí Gimferrer
Read original paper ↗ ·Atomic rare earths activate direct O-O coupling in manganese oxide towards electrocatalytic oxygen evolution
Nano Energy · 2024
Meng Li, Meng Li, Xuan Wang, Di Zhang, Yujie Huang, Yijie Shen, Fei Pan, Jiaqi Lin, Wei Yan, Dongmei Sun, Kai Huang, Yawen Tang, Jong-Min Lee, Hao Li, Gengtao Fu
Read original paper ↗ ·Cu-based materials for electrocatalytic CO2 to alcohols: Reaction mechanism, catalyst categories, and regulation strategies
Journal of Energy Chemistry · 2024
Yaru Lei, Yaxin Niu, Xiaolong Tang, Xiangtao Yu, Xiubing Huang, Xiaoqiu Lin, Honghong Yi, Shunzheng Zhao, Jiaying Jiang, Jiyue Zhang, Fengyu Gao
Read original paper ↗ ·Recommended strategies for quantifying oxygen vacancies with X-ray photoelectron spectroscopy
Journal of the European Ceramic Society · 2024
Jiayue Wang, David N. Mueller, Ethan J. Crumlin
Read original paper ↗ ·The energy landscape of magnetic materials
npj Computational Materials · 2024
Louis Ponet, Enrico Di Lucente, Nicola Marzari
Read original paper ↗ ·