Reinhard Maurer

Professor of Computational Chemistry

University of Warwick

United Kingdom

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Articles (10)

Year:

2023

Year:

2023

Year:

2023

Year:

2023

Year:

2023

Year:

2023

Year:

2022

Year:

2022

Year:

2022

Year:

2022

Collaborators (10)

Andrew Logsdail

Senior Lecturer in Catalytic and Computational Chemistry

Cardiff University

UNITED KINGDOM

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Connor Box

University of Warwick

UNITED KINGDOM

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Scott M Woodley

University College London

UNITED KINGDOM

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Giovanni Costantini

Professor of Physical Chemistry

University of Birmingham

UNITED KINGDOM

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David Phillip Woodruff

Emeritus Professor and Recognised Researcher

University of Warwick

UNITED KINGDOM

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Scott Habershon

Professor

University of Warwick

UNITED KINGDOM

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Julia Westermayr

Assistant Professor

Leipzig University

GERMANY

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Benjamin Hourahine

University Of Strathclyde

UNITED KINGDOM

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Rocco Martinazzo

Full Professor

Università degli Studi di Torino

ITALY

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Volker Blum

Associate Professor

Duke University

UNITED STATES

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Reinhard Maurer

Research Interests

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Articles (10)

Atomic Simulation Interface (ASI): application programming interface for electronic structure codes

Donor–Acceptor Co-Adsorption Ratio Controls the Structure and Electronic Properties of Two-Dimensional Alkali–Organic Networks on Ag(100)

High-throughput property-driven generative design of functional organic molecules

Zinc-Porphine on Coinage Metal Surfaces: Adsorption Configuration and Ligand-Induced Central Atom Displacement

Efficient implementation and performance analysis of the independent electron surface hopping method for dynamics at metal surfaces

Characterizing Molecule–Metal Surface Chemistry with Ab Initio Simulation of X-ray Absorption and Photoemission Spectra

NQCDynamics.jl: A Julia package for nonadiabatic quantum classical molecular dynamics in the condensed phase

Dissipative tunneling rates through the incorporation of first-principles electronic friction in instanton rate theory. I. Theory

Dissipative tunneling rates through the incorporation of first-principles electronic friction in instanton rate theory. II. Benchmarks and applications

Effect of Electron Donating/Withdrawing Groups on Molecular Photoswitching of Functionalized Hemithioindigo Derivatives: a Computational Multireference Study

Collaborators (10)

Andrew Logsdail

Connor Box

Scott M Woodley

Giovanni Costantini

David Phillip Woodruff

Scott Habershon

Julia Westermayr

Benjamin Hourahine

Rocco Martinazzo

Volker Blum

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