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6 results in Keywords: DFT Modelling

Inorganic Chemistry

Dynamics of Bound States of Dihydrogen at Cu(I) and Cu(II) Species Coordinated near One and Two Zeolite Framework Aluminium Atoms: A Combined Sorption, INS, IR and DFT Study

Peter Georgiev, N. Drenchevb, Konstantin I. Hadjiivanov, Jacques Ollivier, Tobias Unruh, Alberto Albinati

Version 1 posted 22 January 2021

285

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NMR Signatures and Electronic Structures of Ti-sites in Titanosilicalite-1 from solid-state 47/49Ti NMR Spectroscopy

Lukas Lätsch, Imke B. Müller, Alia Hassan, Barbara Perrone, Sadig Aghazada, Zachariah J. Berkson, Alexander V. Yakimov, Trees De Baerdemaeker, Andrei-Nicolae Parvulescu, Karsten Seidel, J. Henrique Teles, Christophe Copéret

Version 1 posted 15 September 2022

545

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The Mechanism of CO2 Electroreduction to Multi- carbon Products over Iron Phthalocyanine Single-Atom Catalyst

Reza Khakpour, Kaveh Farshadfar, Si-Thanh Dong, Benedikt Lassalle-Kaiser, Kari Laasonen, Michael Busch

Version 1 posted 08 December 2023

222

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Formation and Stability of μ2-Peroxo on Titanosilicates, Anatase and Rutile: Implications for Zeotype Catalysts

Lukas Lätsch, Imke B. Müller, Christoph J. Kaul, Trees De Baerdemaeker, Andrei-Nicolae Parvulescu, Karsten Seidel, Natalia Trukhan, J. Henrique Teles, Christophe Copéret

Version 1 posted 20 December 2023

164

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Physical Chemistry

Surface Sites and Ligation of Amine-capped CdSe Nanocrystals

Weicheng Cao, Alexander Yakimov, Xudong Qian, Jiongzhao Li, Xiaogang Peng, Xueqian Kong, Christophe Copéret

Version 1 posted 06 October 2022

331

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1

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Electrochemical Formation of C-S Bonds from CO2 and Small Molecule Sulfur Species

Junnan Li, Hasan Al-Mahayni, Daniel Chartrand, Ali Seifitokaldani, Nikolay Kornienko

Version 3 posted 10 April 2023

1,483

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