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5 results in Keywords: density functional theory calculations

Theoretical and Computational Chemistry

Surface, Interface, Compression and Formation Energies of Bimetallic Ag/Pt(111) and Ag/Pd(111) Surfaces from First Principles

Sung Sakong, Axel Groß, R. Jürgen Behm

Version 1 posted 23 April 2024

119

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Organic Chemistry

Can Azomethine Ylides be Considered as Frustrated Lewis Pairs?

Sudip Baguli, Subham Sarkar, Dibyendu Mallick, Debabrata Mukherjee

Version 1 posted 09 December 2024

224

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Crystal Structure of the Intermediate Na2V2(PO4)3 Phase and Electrochemical Reaction Mechanisms in NaxV2(PO4)3 (1 ≤ x ≤ 4) System

Sunkyu Park, Ziliang Wang, Zeyu Deng, Iona Moog, Pieremanuele Canepa, François Fauth, Dany Carlier, Laurence Croguennec, Christian Masquelier, Jean-Noël Chotard

Version 1 posted 21 October 2021

801

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Direction-based Graph Representation to Accelerate Stable Catalysts Discovery

Dong Hyeon Mok, Jongseung Kim, Seoin Back

Version 1 posted 30 September 2022

347

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Physical Chemistry

Stability, Electronic Properties and CO Adsorption Properties of Bimetallic PtAg/Pt(111) Surfaces

Luis Mancera, Axel Groß, R. Jürgen Behm

Version 1 posted 23 April 2024

95

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