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5 results in Keywords: Ab Initio Thermodynamics

Materials Science

First-Principles Analysis of the Stability of Water on the Oxidised and Reduced CuO(111) Surface

Marco Fronzi, Michael Nolan

Version 1 posted 30 October 2017

795

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Inorganic Chemistry

Selective Metathesis Synthesis of MgCr2S4 by Control of Thermodynamic Driving Forces

akira miura, Hiroaki Ito, Christopher Bartel, Wenhao Sun, Nataly Carolina Rosero-Navarro, Kiyoharu Tadanaga, Hiroko Nakata, Kazuhiko Maeda, Gerbrand Ceder

Version 1 posted 13 December 2019

795

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1

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Materials Science

Stability of oxidized states of ceria-supported PtOx particles under a wide range of gas-phase conditions

Jon Eunan Quinlivan Domínguez, Konstantin Neyman, Albert Bruix

Version 1 posted 19 October 2021

288

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Theoretical and Computational Chemistry

Trends of Pd3Au(111) alloy surface segregation in oxygen, carbon, and nitrogen environments

Olga V. Vinogradova, Karsten Reuter, Vanessa Jane Bukas

Version 1 posted 18 August 2023

120

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Theoretical and Computational Chemistry

GOCIA: grand canonical Global Optimizer for Clusters, Interfaces, and Adsorbates

Zisheng Zhang, Winston Gee, Robert H. Lavroff, Anastassia N. Alexandrova

Version 1 posted 19 September 2024

63

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