Computational Inorganic Chemistry Group, University of Oxford

Time 2021-10-17 12:04:11

Web Name: Computational Inorganic Chemistry Group, University of Oxford

WebSite: http://mcgrady.chem.ox.ac.uk

ID:205770

Keywords:

Chemistry,Inorganic,Computational,Group,Oxford,of,University,Prof.JohnE.McGrady,

Description:

keywords:Prof. John E. McGrady, Computational Inorganic Chemistry Group, University of Oxford
description:Homepage of the John McGrady's Computational Inorganic Chemistry Group, Inorganic Chemistry Laboratory, South Parks Road, University of Oxford. The group's research interests focus on the electronic structure of inorganic systems in the broadest sense. We apply modern computational methods (typically density functional theory) to a diverse range of problems drawn from both transition-metal and main-group chemistry. Members: John McGrady, Harry Morgan, Yao (Jim) Zhao. Keywords: Computational, Theoretical, Inorganic, Organometallic Chemistry, Metal-Metal bond, broken-symmetry, ab initio, density functional theory, gaussian, ADF, Orca, molecular orbitals, activation, bonding, bond-stretch, spin-state, isomerism, agostic

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Prof. John E. McGrady Inorganic Chemistry Laboratory

The group's research interests focus on the electronic structure of inorganic systems. We apply a variety of computational methods, from semi-empirical theories such as extended Huckel theory to multi-configurational SCF to explore problems of structure, spectroscopy and reactivity. The majority of our work involves close collaboration with experimental groups involved in the study of electronic structure, magnetochemistry, electrochemistry and reactivity. You can find out more about our research interests and see a list of publications.

Metal cluster chemistry

Zintl-ion clusters

Low-valent metal oxides

Mechanismin organometallic chemistry

Spectroscopy and Magnetism

Electron Transport through Molecules
You can find out more about our research interests and see a list of publications here.


Group News
March 2020: Due to COVID-19 restrictions, we are all working from home, becoming experts in Microsoft Teams May 2020: James Lamb successfully defended his thesis - congratulations James! June 2020: congratulations to Joe and Monty on submitting their part II theses July 2020: Paper on Cu/Sn and Cu/Pb clusters published in JACS: http://dx.doi.org/10.1021/jacs.0c04815 July 2020: Harry's Nature Comm paper on Au/Pb clusters featured as an editor's highlight: Nature Comm., 2020, 11, 3477, https://www.nature.com/ncomms/editorshighlights October 2020: Welcome to our new group members, Aidan, Saad, Vaibhav, Luke and Yang

Physical and Theoretical Chemistry Laboratory, South Parks Road, University of Oxford, OX1 3QZ, United Kingdom.

Page last modified 10-07-2020 by John McGrady Designed by WMC Sameera

TAGS:Chemistry Inorganic Computational Group Oxford of University Prof.JohnE.McGrady 

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Homepage of the John McGrady's Computational Inorganic Chemistry Group, Inorganic Chemistry Laboratory, South Parks Road, University of Oxford. The group's research interests focus on the electronic structure of inorganic systems in the broadest sense. We apply modern computational methods (typically density functional theory) to a diverse range of problems drawn from both transition-metal and main-group chemistry. Members: John McGrady, Harry Morgan, Yao (Jim) Zhao. Keywords: Computational, Theoretical, Inorganic, Organometallic Chemistry, Metal-Metal bond, broken-symmetry, ab initio, density functional theory, gaussian, ADF, Orca, molecular orbitals, activation, bonding, bond-stretch, spin-state, isomerism, agostic

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