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Physical Chemistry

Working Paper

Why Electrochromism in Li4ti5o12 Differs in the Visible and Infrared Spectrum

MENG LI, Tim Gould, Zhong Su, Shanqing Zhang

Version 1 posted 07 February 2019

904

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Biological and Medicinal Chemistry

Working Paper

Theoretical Estimates of Equilibrium Carbon and Hydrogen Isotope Effects in Microbial Methane Production and Anaerobic Oxidation of Methane

Jonathan Gropp, Mark Iron, Itay Halevy

Version 3 posted 20 October 2020

961

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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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Theoretical and Computational Chemistry

Working Paper

Using Machine Learning to Predict the pKa of C–H Bonds. Relevance to Catalytic Methane Functionalization

Christopher Zhou, William Grumbles, Thomas Cundari

Version 1 posted 14 July 2020

494

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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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Theoretical and Computational Chemistry

Working Paper

Stereoretention in Styrene Heterodimerisation Promoted by One-Electron Oxidants

Xinglong Zhang, Robert Paton

Version 2 posted 06 May 2020

735

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Refine Search

517 results in DFT, density functional theory in Keywords: DFT, density functional theory

Why Electrochromism in Li4ti5o12 Differs in the Visible and Infrared Spectrum

Theoretical Estimates of Equilibrium Carbon and Hydrogen Isotope Effects in Microbial Methane Production and Anaerobic Oxidation of Methane

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

Using Machine Learning to Predict the pKa of C–H Bonds. Relevance to Catalytic Methane Functionalization

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

Electrochemical Synthesis of Isoxazolines: Method and Mechanism

Stereoretention in Styrene Heterodimerisation Promoted by One-Electron Oxidants

517 results in Keywords: DFT, density functional theory