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Materials Chemistry

Working Paper

New ultrahard tetragonal C9 and C12 allotropes with edge- and corner-sharing C4 tetrahedra and diamond-like properties

Samir F. Matar, Vladimir L. Solozhenko

Version 1 posted 23 May 2023

126

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Materials Chemistry

Working Paper

Influence of near-surface oxide layers on TiFe hydrogenation: mechanistic insights and implications for hydrogen storage applications

Archa Santhosh, ShinYoung Kang, Nathan Keilbart, Brandon C. Wood, Thomas Klassen, Paul Jerabek, Martin Dornheim

Version 1 posted 18 May 2023

180

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Catalysis

Working Paper

Optimization of Pd in Au-Pd nanoparticles for the hydrogenation of alkynes

Alexandre Foucher, Hio Tong Ngan, Tanya Shirman, Amanda Filie, Kaining Duanmu, Michael Aizenberg, Robert J. Madix, Cynthia M. Friend, Joanna Aizenberg, Philippe Sautet, Eric A. Stach

Version 1 posted 13 January 2023

281

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2

Citations

Analytical Chemistry

Working Paper

DFT studies of fluorescence probe for selective detection of Zn2+ in the presence of Ca2+, Mg2+, Cu2+, and Hg2+ ions

Krishanthi Weerasinghe, Lichang Wang

Version 2 posted 08 May 2023

189

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Theoretical and Computational Chemistry

Working Paper

Calculating Absorption and Fluorescence Spectra for Chromophores in Solution with Ensemble Franck-Condon Methods

Ajay Khanna, Sapana Shedge, Tim Zuehlsdorff, Christine Isborn

Version 2 posted 01 July 2024

262

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Materials Chemistry

Working Paper

Novel superhard boron nitrides, B2N3 and B3N3: Crystal chemistry and first principles studies

Samir F. Matar, Vladimir L. Solozhenko

Version 1 posted 07 August 2024

71

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Theoretical and Computational Chemistry

Working Paper

Pressure Induced Rhombohedral Phase in ScF3 shows Enhanced Negative Thermal Expansion

Soumya Mondal, Shovan Das, Ayan Datta

Version 1 posted 01 October 2024

58

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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

87

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Theoretical and Computational Chemistry

Working Paper

Modelling One-Electron Oxidation Potentials and Hole Delocalization in Double-Stranded DNA by Multilayer and Dynamic Approaches

Jesús Lucia-Tamudo, Sergio Díaz-Tendero, Juan Jose Nogueira

Version 1 posted 29 March 2024

141

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Theoretical and Computational Chemistry

Review

Unveiling the Multifaceted Nature of 4-(4-MethylphenylThio)benzophenone: A Combined DFT, NBO, and Spectroscopic Investigation of its Electronic Structure and Excited States

MANJEET BHATIA

Version 2 posted 21 March 2024

139

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Refine Search

75 results in Gold(I), 1, 5-H shift, cyclization, mechnaism, DFT, alkynlaldehydes, indenones in Keywords: Gold(I), 1, 5-H shift, cyclization, mechnaism, DFT, alkynlaldehydes, indenones

New ultrahard tetragonal C9 and C12 allotropes with edge- and corner-sharing C4 tetrahedra and diamond-like properties

Influence of near-surface oxide layers on TiFe hydrogenation: mechanistic insights and implications for hydrogen storage applications

Optimization of Pd in Au-Pd nanoparticles for the hydrogenation of alkynes

DFT studies of fluorescence probe for selective detection of Zn2+ in the presence of Ca2+, Mg2+, Cu2+, and Hg2+ ions

Calculating Absorption and Fluorescence Spectra for Chromophores in Solution with Ensemble Franck-Condon Methods

Novel superhard boron nitrides, B2N3 and B3N3: Crystal chemistry and first principles studies

Pressure Induced Rhombohedral Phase in ScF3 shows Enhanced Negative Thermal Expansion

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

Modelling One-Electron Oxidation Potentials and Hole Delocalization in Double-Stranded DNA by Multilayer and Dynamic Approaches

Unveiling the Multifaceted Nature of 4-(4-MethylphenylThio)benzophenone: A Combined DFT, NBO, and Spectroscopic Investigation of its Electronic Structure and Excited States

75 results in Keywords: Gold(I), 1, 5-H shift, cyclization, mechnaism, DFT, alkynlaldehydes, indenones