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Inorganic Chemistry

Working Paper

Eu- and Tb-adsorbed Si3N4 and Ge3N4: Tuning the colours with one luminescent host

Cordula Braun, Liuda Mereacre, Zheng Chen, Adam Slabon, David Vincent, Xavier Rocquefelte, Jean-Francois Halet

Version 1 posted 18 November 2021

207

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Inorganic Chemistry

Working Paper

Synthesis and Characterization of a Dioxomolybdenum Complex [cis-MoO2(OV)2] Using Ortho-Vanilline (OV) as a Ligand

Priyangana Deb

Version 1 posted 23 January 2024

146

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Earth, Space, and Environmental Chemistry

Working Paper

Computational studies of rubber ozonation explain the effectiveness of 6PPD as an antidegradant and the mechanism of its quinone formation

Elliot Rossomme, William Hart-Cooper, William Orts, Colleen McMahan, Martin Head-Gordon

Version 1 posted 21 November 2022

731

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1

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Analytical Chemistry

Working Paper

DFT Studies of Rotational Conformers of 4-Azido-N-Phenylmalemide

Sathya Perera, Lichang Wang

Version 1 posted 13 June 2023

169

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1

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Catalysis

Working Paper

DFT Studies of Interaction between Methane and Single Metal Atoms: Co, Rh, Ir, Ni, Pd, and Pt

Christian Mason, Lichang Wang

Version 1 posted 03 July 2023

169

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Materials Science

Working Paper

Superhard hexagonal sp3-bonded BN polytypes and BC2N from crystal chemistry and first principles

Samir F. Matar, Vladimir L. Solozhenko

Version 1 posted 30 August 2023

212

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Theoretical and Computational Chemistry

Working Paper

Exploring Flavone Reactivity: A Quantum Mechanical Study and TDDFT Benchmark on UV-Vis Spectroscopy

MANJEET BHATIA

Version 1 posted 13 September 2024

144

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Materials Science

Working Paper

Ultrahigh-density superhard hexagonal BN and SiC with quartz topology from crystal chemistry and first principles

Samir F. Matar, Vladimir L. Solozhenko

Version 1 posted 28 September 2023

169

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3

Citations

Materials Chemistry

Working Paper

Novel superhard tetragonal hybrid sp3/sp2 carbon allotropes Cx (x = 5, 6, 7): Crystal chemistry and ab initio studies

Samir F. Matar, Vladimir L. Solozhenko

Version 1 posted 29 April 2024

147

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1

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Materials Science

Working Paper

Polymorphism in Cysteine Adsorption on Au Surfaces: Zwitterions versus Uncharged Molecules

Clayton B. Smith, Aishat Idris, Elvis C. M. Ting, Irina Paci

Version 2 posted 17 April 2025

98

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Refine Search

86 results in DFT in Keywords: DFT

Eu- and Tb-adsorbed Si3N4 and Ge3N4: Tuning the colours with one luminescent host

Synthesis and Characterization of a Dioxomolybdenum Complex [cis-MoO2(OV)2] Using Ortho-Vanilline (OV) as a Ligand

Computational studies of rubber ozonation explain the effectiveness of 6PPD as an antidegradant and the mechanism of its quinone formation

DFT Studies of Rotational Conformers of 4-Azido-N-Phenylmalemide

DFT Studies of Interaction between Methane and Single Metal Atoms: Co, Rh, Ir, Ni, Pd, and Pt

Superhard hexagonal sp3-bonded BN polytypes and BC2N from crystal chemistry and first principles

Exploring Flavone Reactivity: A Quantum Mechanical Study and TDDFT Benchmark on UV-Vis Spectroscopy

Ultrahigh-density superhard hexagonal BN and SiC with quartz topology from crystal chemistry and first principles

Novel superhard tetragonal hybrid sp3/sp2 carbon allotropes Cx (x = 5, 6, 7): Crystal chemistry and ab initio studies

Polymorphism in Cysteine Adsorption on Au Surfaces: Zwitterions versus Uncharged Molecules

86 results in Keywords: DFT