List of works - Andreas Hansen

A general intermolecular force field based on tight-binding quantum chemical calculations.

scientific article published in October 2017

A generally applicable atomic-charge dependent London dispersion correction

scientific article published on 01 April 2019

Assessing Density Functional Theory for Chemically Relevant Open-Shell Transition Metal Reactions

scientific article published on 21 September 2021

Automated Molecular Cluster Growing for Explicit Solvation by Efficient Force Field and Tight Binding Methods

scientific article published on 28 April 2022

B97-3c: A revised low-cost variant of the B97-D density functional method.

scientific article published in February 2018

Comprehensive Thermochemical Benchmark Set of Realistic Closed-Shell Metal Organic Reactions.

scientific article published on 22 March 2018

Conformational Energy Benchmark for Longer n-Alkane Chains

scientific article published in 2022

Donor-acceptor interactions between cyclic trinuclear pyridinate gold(i)-complexes and electron-poor guests: nature and energetics of guest-binding and templating on graphite.

scientific article published on 5 March 2018

Finding the best density functional approximation to describe interaction energies and structures of ionic liquids in molecular dynamics studies

scientific article published on 01 May 2018

Fully Automated Quantum-Chemistry-Based Computation of Spin-Spin-Coupled Nuclear Magnetic Resonance Spectra.

scientific article published on 14 September 2017

Semiautomated Transition State Localization for Organometallic Complexes with Semiempirical Quantum Chemical Methods

scientific article published on 28 February 2020

TEMPO-Mediated Catalysis of the Sterically Hindered Hydrogen Atom Transfer Reaction between (C5Ph5)Cr(CO)3H and a Trityl Radical

scientific article published on 28 January 2019

The first microsolvation step for furans: New experiments and benchmarking strategies

scientific article published on 01 April 2020

The furan microsolvation blind challenge for quantum chemical methods: First steps.

scientific article

Theoretical study on conformational energies of transition metal complexes

scientific article published on 18 December 2020

Thermodynamics of H+/H•/H–/e– Transfer from [CpV(CO)3H]−: Comparisons to the Isoelectronic CpCr(CO)3H

scientific article published in 2019

Towards understanding solvation effects on the conformational entropy of non-rigid molecules