Papers citing Oxidation states and ionicity
Bond Synergy Model for Bond Energies in Alloy Oxides
Journal of The Electrochemical Society · 2020-11-01
Szu-Chia Chien, Wolfgang Windl
Read original paper ↗ ·Scaling the existence state of hydrogen in metal binary oxides
Acta Materialia · 2020-11-06
Bingyun Ao
Read original paper ↗ ·Anchoring of Transition Metals to Graphene Derivatives as an Efficient Approach for Designing Single‐Atom Catalysts
Advanced Materials Interfaces · 2020-11-10
Dagmar Zaoralová, Radim Mach, Petr Lazar, Miroslav Medveď, Michal Otyepka
Read original paper ↗ ·Regulating the oxidation state of nanomaterials for electrocatalytic CO 2 reduction
Energy & Environmental Science · 2020-11-25
Zhi‐Zheng Wu, Fei‐Yue Gao, Min‐Rui Gao
Read original paper ↗ ·Perovskite-inspired materials for photovoltaics and beyond—from design to devices
Nanotechnology · 2020-12-01
Yi‐Teng Huang, Seán R. Kavanagh, David O. Scanlon, Aron Walsh, Robert L. Z. Hoye
Read original paper ↗ ·Localized surface plasmon resonance and structural characteristics of Ti nanodot arrays covered with an amorphous TiO2 native oxide layer
Materials Letters · 2020-12-20
Mi Jung, Young‐Wan Choi
Read original paper ↗ ·Angle, Spin, and Depth Resolved Photoelectron Spectroscopy on Quantum Materials
Chemical Reviews · 2020-12-21
P. D. C. King, Silvia Picozzi, R.G. Egdell, G. Panaccione
Read original paper ↗ ·Real-space charge distribution of the cobalt ion and its relation with charge and spin states
Journal of the Korean Physical Society · 2021-01-19
Bongjae Kim
Read original paper ↗ ·Unraveling CO adsorption on model single-atom catalysts
Science · 2021-01-21
Jan Hulva, Matthias Meier, Roland Bliem, Zdeněk Jakub, Florian Kraushofer, Michael Schmid, Ulrike Diebold, Cesare Franchini, Gareth S. Parkinson
Read original paper ↗ ·Modeling Charge Redistribution at Magnetite Interfaces in Empirical Force Fields
The Journal of Physical Chemistry C · 2021-02-17
Mine Konuk, Kai Sellschopp, Gregor B. Vonbun‐Feldbauer, Robert H. Meißner
Read original paper ↗ ·Carrier-mediated control over the soft mode and ferroelectricity in BaTiO3
Physical Review Materials · 2021-03-19
Fangyuan Gu, Éamonn Murray, Paul Tangney
Read original paper ↗ ·Effects of native oxidation on Ti/TiO2 nanodot arrays and their plasmonic properties compared to Au nanodot arrays
Applied Surface Science · 2021-03-24
Mi Jung, Young‐Wan Choi
Read original paper ↗ ·Orbital Design of Two-Dimensional Transition-Metal Peroxide Kagome Crystals with Anionogenic Dirac Half-Metallicity
The Journal of Physical Chemistry Letters · 2021-04-02
Daoxiong Wu, Haifeng Lv, Zhiwen Zhuo, Xingxing Li, Xiaojun Wu, Jinlong Yang
Read original paper ↗ ·Tunable lattice distortion in MgCoNiCuZnO5 entropy-stabilized oxide
Journal of materials research/Pratt's guide to venture capital sources · 2021-04-13
Jonathan W. Kaufman, Keivan Esfarjani
Read original paper ↗ ·Extending Shannon's ionic radii database using machine learning
Physical Review Materials · 2021-04-15
Ahmer A.B. Baloch, Saad M. Alqahtani, Faisal Mumtaz, Ali H. Muqaibel, Sergey N. Rashkeev, Fahhad H. Alharbi
Read original paper ↗ ·Structure and Band Alignment of InP Photocatalysts Passivated by TiO2 Thin Films
The Journal of Physical Chemistry C · 2021-05-19
Luis A. Cipriano, Giovanni Di Liberto, Sergio Tosoni, Gianfranco Pacchioni
Read original paper ↗ ·57Fe Mössbauer isomer shift of pure iron and iron oxides at high pressure—An experimental and theoretical study
The Journal of Chemical Physics · 2021-06-01
Jacques K. Desmarais, Wenli Bi, Jiyong Y. Zhao, Michael Y. Hu, E.E. Alp, John S. Tse
Read original paper ↗ ·Machine Learning Guided Synthesis of Multinary Chevrel Phase Chalcogenides
Journal of the American Chemical Society · 2021-06-10
Nicholas Ryan Singstock, Jessica C. Ortiz-Rodríguez, Joseph T. Perryman, Christopher A. Sutton, Jesús M. Velázquez, Charles B. Musgrave
Read original paper ↗ ·Electronic Structure and Spectroscopic Properties of Group-7 Tri-Oxo-Halides MO3X (M = Mn–Bh, X = F–Ts)
Inorganic Chemistry · 2021-06-21
Xue‐Lian Jiang, Cong‐Qiao Xu, Jun‐Bo Lu, Changsu Cao, Hubert Schmidbaur, W. H. Eugen Schwarz, Jun Li
Read original paper ↗ ·Bipolar self-doping in ultra-wide bandgap spinel ZnGa2O4
Materials Today Physics · 2021-06-25
Zeyu Chi, Fu‐Gow Tarntair, Mathieu Frégnaux, Wan-Yu Wu, Corinne Sartel, Ismail Madaci, P. Chapon, Vincent Sallet, Yves Dumont, Amador Pérez‐Tomás, Ray‐Hua Horng, E. Chikoidze
Read original paper ↗ ·Chemical Bonding Origin of the Thermoelectric Power Factor in Half-Heusler Semiconductors
Chemistry of Materials · 2021-06-28
Kasper Tolborg, Bo B. Iversen
Read original paper ↗ ·Using collective knowledge to assign oxidation states of metal cations in metal–organic frameworks
Nature Chemistry · 2021-07-05
Kevin Maik Jablonka, Daniele Ongari, Seyed Mohamad Moosavi, Berend Smit
Read original paper ↗ ·Structural and Magnetic Properties of BaFeO2.667 Synthesized by Oxidizing BaFeO2.5 Obtained via Nebulized Spray Pyrolysis
Inorganic Chemistry · 2021-07-09
Stephan Wollstadt, Yuji Ikeda, Abhishek Sarkar, Sami Vasala, Claudia Fasel, Lambert Alff, Robert Kruk, Blazej Grabowski, Oliver Clemens
Read original paper ↗ ·Assessment of interstitial potentials for rapid prediction of absolute band energies in crystals
The Journal of Chemical Physics · 2021-07-12
Liam Harnett-Caulfield, Aron Walsh
Read original paper ↗ ·Spin-polarized electronic states and atomic reconstructions at antiperovskite Sr3SnO(001) polar surfaces
Physical review. B./Physical review. B · 2021-07-12
Rémi Arras, Julien Gosteau, Dennis Huang, Hiroyuki Nakamura, Hai‐Xia Zhao, Charles Paillard, L. Bellaïche
Read original paper ↗ ·Room‐Temperature Negative Differential Resistance in Surface‐Supported Metal‐Organic Framework Vertical Heterojunctions
Small · 2021-07-20
Luiz G. S. Albano, Davi H. S. de Camargo, Gabriel Ravanhani Schleder, Samantha G. Deeke, Tatiana Parra Vello, Leirson D. Palermo, Cátia Crispilho Corrêa, A. Fazzio, Christof H. Wöll, Carlos César Bof Bufon
Read original paper ↗ ·Density-Based Descriptors of Redox Reactions Involving Transition Metal Compounds as a Reality-Anchored Framework: A Perspective
Molecules · 2021-09-13
Daniel Koch, Mohamed Chaker, Manabu Ihara, Sergei Manzhos
Read original paper ↗ ·Iso-valent doping of reducible oxides: a comparison of rutile (110) and anatase (101) TiO 2 surfaces
Journal of Physics Condensed Matter · 2021-09-14
Farahnaz Maleki, Gianfranco Pacchioni
Read original paper ↗ ·Recuperação de titânio e vanádio de fonte secundária.
Unknown journal · 2021-09-28
Erick Max Mourão Monteiro de Aguiar
Read original paper ↗ ·Identification of hidden orbital contributions in the La0.65Sr0.35MnO3 valence band
Physical Review Materials · 2021-10-07
F. Offi, Kunihiko Yamauchi, Silvia Picozzi, Valerio Lollobrigida, A. Verna, Christoph Schlueter, Tien‐Lin Lee, Anna Regoutz, David J. Payne, Aleksandr Yu. Petrov, Giovanni Vinai, Gian Marco Pierantozzi, Tommaso Pincelli, G. Panaccione, F. Borgatti
Read original paper ↗ ·In‐Situ Electronegativity and the Bridging of Chemical Bonding Concepts
Chemistry - A European Journal · 2021-10-20
Stefano Racioppi, Martin Rahm
Read original paper ↗ ·ab initio study of Mn-based systems for oxidative degradation
Chemosphere · 2021-10-30
Colin Flynn Crago, Shifa Zhong, Siddharth Rajupet, Huichun Judy Zhang, Daniel J. Lacks
Read original paper ↗ ·First-principles DFT Investigation of the Photocatalytic Capability of Cl Doped Rutile TiO2 as a Self-Cleaning Coating for Photovoltaic Panels
International Renewable and Sustainable Energy Conference (IRSEC) · 2021-11-23
Badr Akharkhach, Abdelfettah Barhdadi
Read original paper ↗ ·Redox-State Kinetics in Water-Oxidation IrO x Electrocatalysts Measured by Operando Spectroelectrochemistry
ACS Catalysis · 2021-12-01
Carlota Bozal‐Ginesta, Reshma R. Rao, Camilo Arturo Mesa, Xinyi Liu, Sam A. J. Hillman, Ifan E. L. Stephens, James Robert Durrant
Read original paper ↗ ·Faraday law, oxidation numbers, and ionic conductivity: The role of topology
The Journal of Chemical Physics · 2021-12-02
Raffaele Resta
Read original paper ↗ ·A DFT study of formic acid decomposition on the stoichiometric SnO2 surface as a function of iso-valent doping
Surface Science · 2021-12-16
Farahnaz Maleki, Gianfranco Pacchioni
Read original paper ↗ ·High-Throughput Computational Discovery of Ternary Mixed-Anion Oxypnictides
Chemistry of Materials · 2021-12-17
Jiahong Shen, Vinay I. Hegde, Jiangang He, Yi Xia, Chris M. Wolverton
Read original paper ↗ ·Oxidation State Localized Orbitals: A Method for Assigning Oxidation States Using Optimally Fragment-Localized Orbitals and a Fragment Orbital Localization Index
Journal of Chemical Theory and Computation · 2021-12-20
Martí Gimferrer, Abdulrahman Aldossary, Pedro Salvador, Martin Head‐Gordon
Read original paper ↗ ·Electrochemical deposition and surface studies of Mo-oxide based thin films for CO2 sorption applications
Unknown journal · 2022-01-01
Mohammad Tanhaei
Read original paper ↗ ·First-principles DFT investigation of the electronic and optical properties of Br doped rutile TiO2 for application in photovoltaic Panels’ coatings and Self-Cleaning
Materials Today Proceedings · 2022-01-01
Badr Akharkhach, Abdelfettah Barhdadi
Read original paper ↗ ·Identification of a Two‐Coordinate Iron(I)–Oxalate Complex
Angewandte Chemie International Edition · 2022-01-28
Martin Mayer, Nina Vankova, Ferdinand Stolz, Bernd Abel, Thomas Heine, Knut R. Asmis
Read original paper ↗ ·Identifizierung eines Zweifach‐Koordinierten Eisen(I)‐Oxalat‐Komplexes
Angewandte Chemie · 2022-01-28
Martin Mayer, Nina Vankova, Ferdinand Stolz, Bernd Abel, Thomas Heine, Knut R. Asmis
Read original paper ↗ ·Revealing the impact of acceptor dopant type on the electrical conductivity of sodium bismuth titanate
Acta Materialia · 2022-03-05
Leonie Koch, Sebastian Steiner, An-Phuc Hoang, Arne J. Klomp, Karsten Albe, Till Frömling
Read original paper ↗ ·Chemical Structure and Shape Enhance MR Imaging-Guided X-ray Therapy Following Marginative Delivery
ACS Applied Materials & Interfaces · 2022-03-07
Liu‐Chun Wang, Li-Chan Chang, Guan-Lin Su, Po‐Ya Chang, Hsiao-Fen Hsu, Chin‐Lai Lee, Jie-Ren Li, Min-Chiao Liao, Suresh Thangudu, Jongjit Treekoon, Chun‐Chieh Yu, Hwo‐Shuenn Sheu, Ting‐Yuan Tu, Wen‐Pin Su, Chia‐Hao Su, Chen‐Sheng Yeh
Read original paper ↗ ·Formation of carbonate and oxalate species on a Cobalt-modified Fe3O4(111) surface: Comparison of DFT+U, hybrid functionals, and the random phase approximation
Surface Science · 2022-03-11
Xiaoke Li, Joachim A. Paier
Read original paper ↗ ·Metal–Metal Bonding as an Electrode Design Principle in the Low-Strain Cluster Compound LiScMo 3 O 8
Journal of the American Chemical Society · 2022-03-25
Kira E. Wyckoff, Jonas L. Kaufman, Sun Woong Baek, Christian Dolle, Joshua J. Zak, Jadon M. Bienz, Linus Kautzsch, Rebecca C. Vincent, Arava Zohar, Kimberly A. See, Yolita M. Eggeler, Laurent Pilon, Anton Van der Ven, Ram Seshadri
Read original paper ↗ ·On the highest oxidation states of the actinoids in AnO4 molecules (An = Ac – Cm): A DMRG ‐CASSCF study
Journal of Computational Chemistry · 2022-04-14
Jun‐Bo Lu, Xue‐Lian Jiang, Jia‐Qi Wang, Han‐Shi Hu, W. H. Eugen Schwarz, Jun Li
Read original paper ↗ ·Universal Principles for the Rational Design of Single Atom Electrocatalysts? Handle with Care
ACS Catalysis · 2022-05-02
Giovanni Di Liberto, Luis A. Cipriano, Gianfranco Pacchioni
Read original paper ↗ ·A single-atom library for guided monometallic and concentration-complex multimetallic designs
Nature Materials · 2022-05-23
Lili Han, Hao Cheng, Wei Liu, Haoqiang Li, Pengfei Ou, Ruoqian Lin, Hsiao‐Tsu Wang, Chih‐Wen Pao, Ashley R. Head, Chia‐Hsin Wang, Xiao Tong, Cheng‐Jun Sun, W. F. Pong, Jun Luo, Jin‐Cheng Zheng, Huolin L. Xin
Read original paper ↗ ·Single Atom Catalysts: What Matters Most, the Active Site or The Surrounding?
ChemCatChem · 2022-07-03
Giovanni Di Liberto, Luis A. Cipriano, Gianfranco Pacchioni
Read original paper ↗ ·