Papers citing Oxidation states and ionicity
Mechanism of Exact Transition between Cationic and Anionic Redox Activities in Cathode Material Li2FeSiO4
The Journal of Physical Chemistry Letters · 2018
Jiaxin Zheng, Gaofeng Teng, Jinlong Yang, Ming Hou Xu, Qiushi Yao, Zengqing Zhuo, Wanli Yang, Qihang Liu, Feng Ming Pan
Read original paper ↗ ·Dependency of f states in fluorite-type XO 2 (X = Ce, Th, U) on the stability and electronic state of doped transition metals
Physical Chemistry Chemical Physics · 2019
Qian Ding, Ruizhi Qiu, Bingyun Ao
Read original paper ↗ ·Dielectric and ferroic properties of metal halide perovskites
APL Materials · 2019
Jacob N. Wilson, Jarvist Moore Frost, Suzanne K. Wallace, Aron Walsh
Read original paper ↗ ·Direct synthesis of furfuryl alcohol from furfural: catalytic performance of monometallic and bimetallic Mo and Ru phosphides
Catalysis Science & Technology · 2019
Yolanda Bonita, Varsha Jain, Feiyang Geng, Timothy P. O'Connell, Woodrow N. Wilson, Neeraj Rai, Jason C. Hicks
Read original paper ↗ ·Zn 2 SbN 3 : growth and characterization of a metastable photoactive semiconductor
Materials Horizons · 2019
Elisabetta Arca, John D. Perkins, Stephan Lany, Allison V. Mis, Bor-Rong Chen, Patricia C. Dippo, Jonathan L. Partridge, Wenhao Q. Sun, Aaron M. Holder, Adele C. Tamboli, Michael F. Toney, Laura T. Schelhas, Gerbrand Ceder, William Tumas, Glenn R. Teeter, Andriy Zakutayev
Read original paper ↗ ·Strain-induced heteronuclear charge disproportionation in EuMnO 3
Physical Review Materials · 2019
Ulrich Aschauer, Nathalie Vonrüti, Nicola A. Spaldin
Read original paper ↗ ·Using first principles calculations to interpret XANES experiments: extracting the size-dependence of the ( p , T ) phase diagram of sub-nanometer Cu clusters in an O 2 environment
Journal of Physics Condensed Matter · 2019
Nisha Mammen, Leonardo Spanu, Eric C. Tyo, Bing Yang, Avik Halder, Sönke Seifert, Michael J. Pellin, Štefan Vajda, Shobhana Narasimhan
Read original paper ↗ ·Halogen‐Dependent Surface Confinement Governs Selective Alkane Functionalization to Olefins
Angewandte Chemie International Edition · 2019
Guido Zichittella, Matthias Scharfe, Begoña Puértolas, Vladimir Paunović, Patrick Hemberger, András Bödi, László Szentmiklósi, Núria López, Javier Pérez‐Ramírez
Read original paper ↗ ·Halogenbedingte Oberflächenbindung steuert die selektive Alkanfunktionalisierung zu Olefinen
Angewandte Chemie · 2019
Guido Zichittella, Matthias Scharfe, Begoña Puértolas, Vladimir Paunović, Patrick Hemberger, András Bödi, László Szentmiklósi, Núria López, Javier Pérez‐Ramírez
Read original paper ↗ ·Atomically Thin Metal Films on Foreign Substrates: From Lattice Mismatch to Electrocatalytic Activity
ACS Catalysis · 2019
Igor A. Pašti, Edvin Fako, Ana S. Dobrota, Núria López, Natalia V. Skorodumova, Slavko Mentus
Read original paper ↗ ·Self-consistent site-dependent DFT+ U study of stoichiometric and defective SrMnO3
Physical review. B./Physical review. B · 2019
Chiara Ricca, Iurii Timrov, Matteo Cococcioni, Nicola Marzari, Ulrich Aschauer
Read original paper ↗ ·H2Dissociation on Noble Metal Single Atom Catalysts Adsorbed on and Doped into CeO2(111)
The Journal of Physical Chemistry C · 2019
Giulia Righi, Rita Magri, Annabella Selloni
Read original paper ↗ ·Structural evolution of atomically dispersed Pt catalysts dictates reactivity
Nature Materials · 2019
Leo DeRita, Joaquin Resasco, Sheng Dai, Alexey Boubnov, Ho Viet Thang, Adam S. Hoffman, Insoo Ro, George W. Graham, Simon R. Bare, Gianfranco Pacchioni, Xiaoqing Q. Pan, Phillip Christopher
Read original paper ↗ ·Plutonium Oxidation States in Complex Molecular Solids
The Journal of Physical Chemistry C · 2019
Bingyun Ao, Ruizhi Qiu, Shu‐Xian Hu
Read original paper ↗ ·Electronic band structure and optical properties of boron arsenide
UCL Discovery (University College London) · 2019
Buckeridge, J, Scanlon, DO
Read original paper ↗ ·Electronic band structure and optical properties of boron arsenide
Physical Review Materials · 2019
J. Buckeridge, D. O. Scanlon
Read original paper ↗ ·Phase Stability Diagrams of Group 6 Magnéli Oxides and Their Implications for Photon-Assisted Applications
Chemistry of Materials · 2019
Yun-Jae Lee, Taehun Lee, Aloysius Soon
Read original paper ↗ ·A map of the inorganic ternary metal nitrides
Nature Materials · 2019
Wenhao Q. Sun, Christopher J. Bartel, Elisabetta Arca, Sage R. Bauers, Bethany E. Matthews, Bernardo Orvañanos, Bor-Rong Chen, Michael F. Toney, Laura T. Schelhas, William Tumas, Janet Tate, Andriy Zakutayev, Stephan Lany, Aaron M. Holder, Gerbrand Ceder
Read original paper ↗ ·Equilibrium point defect and charge carrier concentrations in a material determined through calculation of the self-consistent Fermi energy
Computer Physics Communications · 2019
John Buckeridge
Read original paper ↗ ·The stability and oxidation of supported atomic-size Cu catalysts in reactive environments
The Journal of Chemical Physics · 2019
Satish Kumar Iyemperumal, Thomas G. Fenton, Samantha L. Gillingham, Alexander D. Carl, Ronald L. Grimm, Gonghu Li, N. Aaron Deskins
Read original paper ↗ ·Dynamic charge and oxidation state of Pt/CeO2 single-atom catalysts
Nature Materials · 2019
Nathan Daelman, Marçal Capdevila‐Cortada, Núria López
Read original paper ↗ ·Computational Exploration of NO Single-Site Disproportionation on Fe-MOF-5
Chemistry of Materials · 2019
Jesús Jover, Carl K. Brozek, Mircea Dincă, Núria López
Read original paper ↗ ·Leading the Charge of Electride Discovery
Matter · 2019
David O. Scanlon
Read original paper ↗ ·Anion Distribution, Structural Distortion, and Symmetry-Driven Optical Band Gap Bowing in Mixed Halide Cs2SnX6 Vacancy Ordered Double Perovskites
Chemistry of Materials · 2019
Maham Karim, Alex M. Ganose, Laura Pieters, W. W. Winnie Leung, Jessica Wade, Lina Zhang, David O. Scanlon, Robert G. Palgrave
Read original paper ↗ ·Theoretical investigation of iron incorporation in hexagonal barium titanate
Physical review. B./Physical review. B · 2019
Waheed A. Adeagbo, Hichem Ben Hamed, Sanjeev K. Nayak, Rolf Böttcher, Hans Theo Langhammer, W. Hergert
Read original paper ↗ ·Atom-Resolved Chemical States in the Multivalent U-TM-O (TM: Ti, V, Cr, Mn, Fe, Ni, Nb, Mo, W) Ternary Oxides from First-Principles
The Journal of Physical Chemistry C · 2019
Bingyun Ao
Read original paper ↗ ·Anticorrosion Performance and Application of a Mixed-Valence Mn0xMn2+0.05–xZn0.95O Solid Solution Induced by Magnetic Doping
Industrial & Engineering Chemistry Research · 2019
Jingyu Zhang, Dan Zhou, Yishuo Sun, Yi Lu, Jin‐Ku Liu
Read original paper ↗ ·Descriptors for Electron and Hole Charge Carriers in Metal Oxides
The Journal of Physical Chemistry Letters · 2019
Daniel W. Davies, Christopher N. Savory, Jarvist Moore Frost, David O. Scanlon, Benjamin J. Morgan, Aron Walsh
Read original paper ↗ ·Accelerating 2D MXene catalyst discovery for the hydrogen evolution reaction by computer-driven workflow and an ensemble learning strategy
Journal of Materials Chemistry A · 2020
Xiao‐Xu Wang, Changxin Wang, Shinan Ci, Yuan Ma, Tong Liu, Lei Gao, Ping Qian, Chunlin Ji, Yanjing Su
Read original paper ↗ ·Efficient modelling of ion structure and dynamics in inorganic metal halide perovskites
Journal of Materials Chemistry A · 2020
Salvador R. G. Balestra, Jose Manuel Vicent-Luna, Sofı́a Calero, Shuxia Tao, Juan A. Anta
Read original paper ↗ ·Hybrid density functional theoretical study of NASICON-type Na x Ti 2 (PO 4 ) 3 ( x = 1–4)
Physical Chemistry Chemical Physics · 2020
Denis Gryaznov, Shannon K. Stauffer, Eugene A. Kotomin, Linas Vilčiauskas
Read original paper ↗ ·Vacancy-Ordered Double Perovskites
Springer theses · 2020
Alex M. Ganose
Read original paper ↗ ·Quantum-mechanical oxidation states of metal ions in the solid-state binary sulfides
Acta Materialia · 2020
Bingyun Ao
Read original paper ↗ ·Quasi-degenerate states and their dynamics in oxygen deficient reducible metal oxides
The Journal of Chemical Physics · 2020
Nathan Daelman, Franziska Simone Hegner, Marcos Rellán‐Piñeiro, Marçal Capdevila‐Cortada, Rodrigo García‐Muelas, Núria López
Read original paper ↗ ·Resonant Ta Doping for Enhanced Mobility in Transparent Conducting SnO2
Chemistry of Materials · 2020
Benjamin A. D. Williamson, Thomas J. Featherstone, Sanjayan Sathasivam, Jack E. N. Swallow, Huw Shiel, Leanne A. H. Jones, Matthew J. Smiles, Anna Regoutz, Tien‐Lin Lee, Xueming Xia, Christopher S. Blackman, P. Thakur, Claire J. Carmalt, Ivan Paul Parkin, Tim D. Veal, David O. Scanlon
Read original paper ↗ ·Exploring the Limits of Transition‐Metal Fluorination at High Pressures
Angewandte Chemie International Edition · 2020
Jianyan Lin, Xin Du, Martin Rahm, Hong Wen Yu, Haiyang Xu, Guochun Yang
Read original paper ↗ ·Exploring the Limits of Transition‐Metal Fluorination at High Pressures
Angewandte Chemie · 2020
Jianyan Lin, Xin Du, Martin Rahm, Hong Wen Yu, Haiyang Xu, Guochun Yang
Read original paper ↗ ·Opportunities and Challenges for Organic Electrodes in Electrochemical Energy Storage
Chemical Reviews · 2020
Philippe Poizot, Joël Gaubicher, Stéven Renault, L. Dubois, Yanliang Liang, Yan Li Yao
Read original paper ↗ ·High‐Valent Metal–Oxo Species at the Nodes of Metal–Triazolate Frameworks: The Effects of Ligand Exchange and Two‐State Reactivity for C−H Bond Activation
Angewandte Chemie International Edition · 2020
Andrew Rosen, Justin M. Notestein, Randall Q. Snurr
Read original paper ↗ ·High‐Valent Metal–Oxo Species at the Nodes of Metal–Triazolate Frameworks: The Effects of Ligand Exchange and Two‐State Reactivity for C−H Bond Activation
Angewandte Chemie · 2020
Andrew Rosen, Justin M. Notestein, Randall Q. Snurr
Read original paper ↗ ·On fractional charge in molecules and materials
Theoretical Chemistry Accounts · 2020
Haibin Su
Read original paper ↗ ·Optimized in situ crystal growth and disordered quasi-one-dimensional magnetism in Li2Mn2(MoO4)3
Physical Review Materials · 2020
Caterina De Franco, Allison Wustrow, B. Xia, Alicia Baccarella, F. Burgos, J. E. Nicasio, E. Dooryhée, James Richmond Neilson, Jack W. Simonson
Read original paper ↗ ·Design Rules for High-Valent Redox in Intercalation Electrodes
Joule · 2020
William E. Gent, Iwnetim Iwnetu Abate, Wanli Yang, Linda F. Nazar, William C. Chueh
Read original paper ↗ ·Data-Mining Element Charges in Inorganic Materials
arXiv (Cornell University) · 2020
Yu Cai Ding, Yu Kumagai, Fumiyasu Oba, Lee A. Burton
Read original paper ↗ ·Low-cost descriptors of electrostatic and electronic contributions to anion redox activity in batteries
IOP SciNotes · 2020
Daniel W. Davies, Benjamin J. Morgan, David O. Scanlon, Aron Walsh
Read original paper ↗ ·Structural distortion and collinear-to-helical magnetism transition in rutile-type FeO2
Physical review. B./Physical review. B · 2020
Shiyou Liang, Rong Yu
Read original paper ↗ ·Data-Mining Element Charges in Inorganic Materials
The Journal of Physical Chemistry Letters · 2020
Yu Cai Ding, Yu Kumagai, Fumiyasu Oba, Lee A. Burton
Read original paper ↗ ·Integration of bio-inspired lanthanide-transition metal cluster and P-doped carbon nitride for efficient photocatalytic overall water splitting
National Science Review · 2020
Rong Chen, Gui‐Lin Zhuang, Zhiye Wang, Yijing Gao, Zhe Li, Cheng Wang, Zhou Yang, Ming‐Hao Du, Suyuan Zeng, La‐Sheng Long, Xiang‐Jian Kong, Lan‐Sun Zheng
Read original paper ↗ ·Electrochemical methods for determining ionic charge in solids
Nature Materials · 2020
Roger A. De Souza, David N. Mueller
Read original paper ↗ ·New theoretical insights into the actual oxidation states of uranium in the solid-state compounds
Journal of Nuclear Materials · 2020
Bingyun Ao, Ruizhi Qiu, Jun Tang, Jinfan Chen
Read original paper ↗ ·