Ragnar Bjornsson

Iceland

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Articles (11)

Year:

2023

The ionization energy of cobaltocene was studied with respect to multiple variables in a DLPNO-CCSD(T) protocol. PNO extrapolation and iterative triples (T 1 ) were found to be critical to achieve good agreement with experiment for metallocenes.

Year:

2023

Year:

2023

Year:

2023

Year:

2023

Year:

2023

Year:

2023

Year:

2022

Year:

2021

Year:

2021

Year:

2021

Collaborators (5)

Maria Alessandra Martini

Karlsruhe Institute of Technology

GERMANY

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Kylie Vincent

Professor of Inorganic Chemistry

University of Oxford

UNITED KINGDOM

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Patricia Rodriguez Macia

University of Oxford

UNITED KINGDOM

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Philip Ash

University of Oxford

UNITED KINGDOM

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Rhiannon Evans

University of Oxford

UNITED KINGDOM

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Ragnar Bjornsson

Research Interests

Contact this professor

Articles (11)

Comprehensive structural, infrared spectroscopic and kinetic investigations of the roles of the active-site arginine in bidirectional hydrogen activation by the [NiFe]-hydrogenase ‘Hyd-2’ from Escherichia coli

Ionization energies of metallocenes: a coupled cluster study of cobaltocene

Understanding the Electronic Structure Basis for N2 Binding to FeMoco: A Systematic Quantum Mechanics/Molecular Mechanics Investigation

Binding of exogenous cyanide reveals new active-site states in [FeFe] hydrogenases

Ionization energies of metallocenes: a coupled cluster study of cobaltocene

Structural correlations of nitrogenase active sites using nuclear resonance vibrational spectroscopy and QM/MM calculations

The E3 state of FeMoco: one hydride, two hydrides or dihydrogen?

Analysis of the Geometric and Electronic Structure of Spin-Coupled Iron–Sulfur Dimers with Broken-Symmetry DFT: Implications for FeMoco

Carbon Monoxide Binding to the Iron–Molybdenum Cofactor of Nitrogenase: a Detailed Quantum Mechanics/Molecular Mechanics Investigation

The E2 state of FeMoco: Hydride Formation versus Fe Reduction and a Mechanism for H2 Evolution

Nudged Elastic Band Method for Molecular Reactions Using Energy-Weighted Springs Combined with Eigenvector Following

Collaborators (5)

Maria Alessandra Martini

Kylie Vincent

Patricia Rodriguez Macia

Philip Ash

Rhiannon Evans

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