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Materials Science

Working Paper

First Principles Study of Reactions in Alucone Growth: the Role of the Organic Precursor

Arbresha Muriqi, Michael Nolan

Version 1 posted 16 April 2020

580

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Catalysis

Working Paper

Decomposition of Formic Acid over Orthorhombic Molybdenum Carbide

Kushagra Agrawal, Alberto Roldan, Nanda Kishore, Andrew J Logsdail

Version 1 posted 19 March 2021

345

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Catalysis

Working Paper

An In-Depth Mechanistic Study of Ru Catalysed Aqueous Methanol Dehydrogenation and Prospects for Future Catalyst Design

Nitish Govindarajan, V. Sinha, Monica Trincado, Hansjörg Grützmacher, E.J. Meijer, Bas de Bruin

Version 1 posted 18 July 2019

608

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Inorganic Chemistry

Working Paper

An [FeIII34] Molecular Metal Oxide

Alice Dearle, Daniel Cutler, Hector Fraser, Sergio Sanz, Edward Lee, Sourav Dey, Ismael Diaz-Ortega, Gary Nichol, Hiroyuki Nojiri, Marco Evangelisti, Gopalan Rajaraman, Jürgen Schnack, Leroy Cronin, Euan Brechin

Version 1 posted 30 August 2019

906

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Inorganic Chemistry

Working Paper

Discovering Ferro- and Piezoelectricity in Lead-Free Oxyhydrides Ln2H4O (Ln = Y, La)

Aleksandr Pishtshev, Evgenii Strugovshchikov

Version 1 posted 08 July 2019

457

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Organic Chemistry

Working Paper

Electrochemical Synthesis of Isoxazolines: Method and Mechanism

Samuel David Lee Holman, Neal Fazakerley, Darren poole, Diane M. Coe, Leonard Berlouis, Marc Reid

Version 1 posted 24 December 2020

816

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Catalysis

Working Paper

Solvent Effect on Dipeptide Bond Formation: Glycine as a Case Study

Sofiene Achour, Zied Hosni, Sarra Darghouth, Christopher Syme

Version 1 posted 19 August 2019

702

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Catalysis

Working Paper

Activation of CO2 at Chromia-Nanocluster-Modified Rutile and Anatase TiO2

Michael Nolan, Marco Fronzi

Version 1 posted 26 March 2018

635

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Theoretical and Computational Chemistry

Working Paper

Description of Intermolecular Charge Transfer With Subsystem Density-Functional Theory

Anika Schulz, Christoph R. Jacob

Version 1 posted 22 August 2019

591

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Organometallic Chemistry

Working Paper

On the Bonding Situation in Stannocene and Plumbocene N-Heterocyclic Carbene Complexes

Diego Andrada, Sergi Danés, Lisa Wirtz, Carsten Mueller, Volker Huch, Theresa Block, Rainer Pöttgen, André Schäfer

Version 1 posted 29 November 2019

573

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488 results in dft in Keywords: dft

First Principles Study of Reactions in Alucone Growth: the Role of the Organic Precursor

Decomposition of Formic Acid over Orthorhombic Molybdenum Carbide

An In-Depth Mechanistic Study of Ru Catalysed Aqueous Methanol Dehydrogenation and Prospects for Future Catalyst Design

An [FeIII34] Molecular Metal Oxide

Discovering Ferro- and Piezoelectricity in Lead-Free Oxyhydrides Ln2H4O (Ln = Y, La)

Electrochemical Synthesis of Isoxazolines: Method and Mechanism

Solvent Effect on Dipeptide Bond Formation: Glycine as a Case Study

Activation of CO2 at Chromia-Nanocluster-Modified Rutile and Anatase TiO2

Description of Intermolecular Charge Transfer With Subsystem Density-Functional Theory

On the Bonding Situation in Stannocene and Plumbocene N-Heterocyclic Carbene Complexes

488 results in Keywords: dft