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A Solvent Free Synthetic Route for Cerium(IV) Metal-Organic Frame-works with UiO-66 Architecture and Their Photocatalytic Application

Matteo Campanelli, Tiziana Del Giacco, Filippo De Angelis, Edoardo Mosconi, Marco Taddei, Fabio Marmottini, Ferdinando Costantino

Version 2 posted 07 October 2019

2,070

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Inorganic Chemistry

Working Paper

Influence of Strong pi-Acceptor Ligands on Cr-K-edge X-Ray Absorption Spectral Signatures and Consequences on Interpretation of Surface Sites in the Phillips Catalyst

Yuya Kakiuchi, Svetlana Shapovalova, Bogdan Protsenko, Sergey Guda, Olga V. Safonova, Alexander Guda, Christophe Copéret

Version 2 posted 02 May 2024

332

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Theoretical and Computational Chemistry

Working Paper

Efficient and Selective Electrochemical CO2 to Formic Acid Conversion: A First-Principles Study of Single-Atom and Dual-Atom Catalysts on Tin Disulfide Monolayers

Guanming Chen, Margherita Buraschi, Rashid Al-Heidous, Satyanarayana Bonakala, Fedwa El-Mellouhi, Clotilde S. Cucinotta

Version 1 posted 18 March 2024

295

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Materials Science

Working Paper

Electronic structure characterization by photoelectron spectroscopy of BaZrS3 perovskite powder and thin film

Stefania Riva, Soham Mukherjee, Sergei M. Butorin, Abdel R. Allan, Corrado Comparotto, Garima Aggarwal, Evelyn Johannesson, Mahmoud Abdel-Hafiez, Jonathan Scragg, Håkan Rensmo

Version 1 posted 18 January 2024

446

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Organic Chemistry

Working Paper

Addition, Elimination, and Rearrangement Reactions of Cyclopropyl-Substituted Nitrenium Ions: A Computational and Experimental Investigation

Donald Hong, Daniel Falvey

Version 1 posted 08 April 2024

162

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Catalysis

Working Paper

C-H functionalization of heterocycles with triplet carbenes via an unexpected 1,2-alkyl radical migration

Claire Empel, Sripati Jana, Łukasz Ciszewski, Katarzyna Zawada, Chao Pei, Dorota Gryko, Rene M. Koenigs

Version 1 posted 02 May 2022

743

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Organometallic Chemistry

Working Paper

Metallaantiaromaticity of 10-Platinacorrole Complexes

Kazuki Miwa, Tomoya Yokota, Qian Wang, Takahiro Sakurai, Heike Fliegl, Dage Sundholm, Hiroshi Shinokubo

Version 2 posted 29 August 2023

362

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Catalysis

Working Paper

Theoretical Insights into Designing Single-Atom Catalysts on Defective MXenes for Efficient Reduction of Nitrate into Ammonia

Xutao Gao, Edmund Chun Ming Tse

Version 1 posted 13 June 2023

464

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Organic Chemistry

Working Paper

Synthesis of β-(Hetero)aryl Ketones via Ligand-Enabled Nondirected C−H Alkylation

Yogesh Bairagi, sandip porey, Sai V. C. Vummaleti, Xinglong Zhang, Goutam Kumar Lahiri, Debabrata Maiti

Version 1 posted 02 May 2024

670

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Materials Science

Working Paper

Computational Insights into the Thermophysical, Conformational and Electronic Properties of Diketopyrrolopyrrole and Isoindigo Based Semiconducting Polymers

Maryam Kosar, Abd Al-Aziz Abu-Saleh, Angela Awada, Susanna Vu, Simon Rondeau-Gagné, John Trant

Version 1 posted 22 December 2023

162

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94 results in DFT calculations in Keywords: DFT calculations

A Solvent Free Synthetic Route for Cerium(IV) Metal-Organic Frame-works with UiO-66 Architecture and Their Photocatalytic Application

Influence of Strong pi-Acceptor Ligands on Cr-K-edge X-Ray Absorption Spectral Signatures and Consequences on Interpretation of Surface Sites in the Phillips Catalyst

Efficient and Selective Electrochemical CO2 to Formic Acid Conversion: A First-Principles Study of Single-Atom and Dual-Atom Catalysts on Tin Disulfide Monolayers

Electronic structure characterization by photoelectron spectroscopy of BaZrS3 perovskite powder and thin film

Addition, Elimination, and Rearrangement Reactions of Cyclopropyl-Substituted Nitrenium Ions: A Computational and Experimental Investigation

C-H functionalization of heterocycles with triplet carbenes via an unexpected 1,2-alkyl radical migration

Metallaantiaromaticity of 10-Platinacorrole Complexes

Theoretical Insights into Designing Single-Atom Catalysts on Defective MXenes for Efficient Reduction of Nitrate into Ammonia

Synthesis of β-(Hetero)aryl Ketones via Ligand-Enabled Nondirected C−H Alkylation

Computational Insights into the Thermophysical, Conformational and Electronic Properties of Diketopyrrolopyrrole and Isoindigo Based Semiconducting Polymers

94 results in Keywords: DFT calculations