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Theoretical and Computational Chemistry

Working Paper

Stable Surfaces that Bind too Tightly: Can Range Separated Hybrids or DFT+U Improve Paradoxical Descriptions of Surface Chemistry?

Qing Zhao, Heather Kulik

Version 1 posted 06 June 2019

541

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Physical Chemistry

Working Paper

Measuring Theoretical Descriptors of Water Oxidation: Free Energy Differences Between Intermediates Using Time-Resolved Optical Spectroscopy

Ilya Vinogradov, Suryansh Singh, Hanna Lyle, Aritra Mandal, Jan Rossmeisl, Tanja Cuk

Version 2 posted 15 March 2021

1,025

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Catalysis

Working Paper

Bismuth Substituted Strontium Cobalt Perovskites for Catalyzing Oxygen Evolution

Denis Kuznetsov, Jiayu Peng, Livia Giordano, Yuriy Román-Leshkov, Yang Shao-Horn

Version 1 posted 11 July 2019

808

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Energy

Working Paper

Can Doping of Transition Metal Oxide Cathode Materials Increase Achievable Voltages with Multivalent Metals?

Daniel Koch, Sergei Manzhos

Version 1 posted 29 October 2019

1,036

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Theoretical and Computational Chemistry

Working Paper

Oxygen Redox Activity in Cathodes – a Common Phenomenon Calling for Density-Based Descriptors

Daniel Koch, Sergei Manzhos

Version 1 posted 22 May 2020

538

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Theoretical and Computational Chemistry

Working Paper

Electrostatic estimation of intercalant jump-diffusion barriers using finite-size ion models

Nils Zimmermann, Daniel C. Hannah, Ziqin Rong, Miao Liu, Gerbrand Ceder, Maciej Haranczyk, Kristin A. Persson

Version 1 posted 05 December 2017

766

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Inorganic Chemistry

Working Paper

Electrodeposition of Atmosphere-Sensitive Ternary Sodium Transition Metal Oxide Films for Sodium-Based Electrochemical Energy Storage

Arghya Patra, Jerome Davis III, Saran Pidaparthy, Manohar H. Karigerasi, Beniamin Zahiri, Ashish A. Kulkarni, Michael A. Caple, Daniel P. Shoemaker, Jian-min Zuo, Paul V. Braun

Version 1 posted 12 April 2021

569

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Theoretical and Computational Chemistry

Review

Vertical Ionization Energies, Generalized Kohn-Sham Orbital Energies, and the Curious Case of the Copper Oxide Anions

Chandra Shahi, Rohan Maniar, Jinliang Ning, Gabor I. Csonka, John P. Perdew, Adrienn Ruzsinszky

Version 1 posted 10 June 2024

148

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Physical Chemistry

Working Paper

Ligand field states control photocatalytic efficiency of transition metal oxides

Michael Sachs, Liam Harnett-Caulfield, Ernest Pastor, Bernadette Davies, Daniel J. C. Sowood, Benjamin Moss, Andreas Kafizas, Jenny Nelson, Aron Walsh, James R. Durrant

Version 1 posted 26 April 2024

628

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Refine Search

9 results in transition metal oxides in Keywords: transition metal oxides

Stable Surfaces that Bind too Tightly: Can Range Separated Hybrids or DFT+U Improve Paradoxical Descriptions of Surface Chemistry?

Measuring Theoretical Descriptors of Water Oxidation: Free Energy Differences Between Intermediates Using Time-Resolved Optical Spectroscopy

Bismuth Substituted Strontium Cobalt Perovskites for Catalyzing Oxygen Evolution

Can Doping of Transition Metal Oxide Cathode Materials Increase Achievable Voltages with Multivalent Metals?

Oxygen Redox Activity in Cathodes – a Common Phenomenon Calling for Density-Based Descriptors

Electrostatic estimation of intercalant jump-diffusion barriers using finite-size ion models

Electrodeposition of Atmosphere-Sensitive Ternary Sodium Transition Metal Oxide Films for Sodium-Based Electrochemical Energy Storage

Vertical Ionization Energies, Generalized Kohn-Sham Orbital Energies, and the Curious Case of the Copper Oxide Anions

Ligand field states control photocatalytic efficiency of transition metal oxides

9 results in Keywords: transition metal oxides