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List of works by Burkhard Schmidt

Ab Initio Molecular Dynamics Approach to a Quantitative Description of Ion Pairing in Water

Ab initio molecular dynamics simulation of a medium-sized water cluster anion: from an interior to a surface-located excess electron via a delocalized state

scientific article published on 12 June 2008

Adaptive spectral clustering with application to tripeptide conformation analysis.

scientific article

Anharmonic midinfrared vibrational spectra of benzoic acid monomer and dimer.

scientific article published in July 2005

Anisotropy of the water-carbon interaction: molecular simulations of water in low-diameter carbon nanotubes.

scientific article published in April 2013

Aqueous Cation-Amide Binding: Free Energies and IR Spectral Signatures by Ab Initio Molecular Dynamics

scientific article published on 16 June 2014

Building Ontologies and Knowledge Graphs for Mathematics and its Applications

scientific article published on 7 September 2023

Calcium ions in aqueous solutions: Accurate force field description aided by ab initio molecular dynamics and neutron scattering

scientific article published on 01 June 2018

Conformations and vibrational spectra of a model tripeptide: change of secondary structure upon micro-solvation

scientific article published in April 2010

Correction to “Ab Initio Molecular Dynamics Approach to Quantitative Description of Ion Pairing in Water”

article

Cross sections for rotational decoherence of perturbed nitrogen measured via decay of laser-induced alignment.

scientific article

Curvature-dependent adsorption of water inside and outside armchair carbon nanotubes.

scientific article published on 14 March 2016

Dimension reduction by balanced truncation: application to light-induced control of open quantum systems

scientific article published in July 2011

Dynamics of Electron Localization in Warm versus Cold Water Clusters

scientific article published in Physical Review Letters

Dynamics of polar polarizable rotors acted upon by unipolar electromagnetic pulses: From the sudden to the adiabatic regime

scientific article published on 01 November 2018

Fully adaptive propagation of the quantum-classical Liouville equation

scientific article published in May 2004

Hydrogen Forms in Water by Proton Transfer to a Distorted Electron

scientific article published on 01 January 2010

Intense-field alignment of molecules confined in octahedral fields

scientific article published on 30 March 2005

Laser-induced alignment and anti-alignment of rotationally excited molecules.

scientific article

Librational Control of Photochemical Reactions in Small Clusters

Molecular dynamics simulations of proton-ordered water confined in low-diameter carbon nanotubes

scientific article published in March 2015

Nonadiabatic chemical reaction triggered by electron photodetachment: an ab initio quantum dynamical study.

scientific article

Nonadiabatic effects on peptide vibrational dynamics induced by conformational changes.

scientific article published in January 2005

Optical resolution of oriented enantiomers via photodissociation: quantum model simulations for H2POSD.

scientific article published on 9 November 2005

Peptide salt bridge stability: From gas phase via microhydration to bulk water simulations

scientific article published on 01 November 2012

Quantum Dynamics and Spectroscopy of Electron Photodetachment in Cl-···H2O and Cl-···D2O Complexes

article

Quantum dynamics following electron photodetachment in the Ift-Ar2 complex. How good are the new separable and non-separable simulation methods?

Quantum ignition of intramolecular rotation by means of IR+UV laser pulses

Reactive collisions as a signature for meltinglike transitions in clusters

scientific article published on 01 April 1994

Rotationally adiabatic pair interactions of para- and ortho-hydrogen with the halogen molecules F2, Cl2, and Br2.

scientific article published in August 2014

Semiclassical Hybrid Approach to Condensed Phase Molecular Dynamics: Application to the I2Kr17 Cluster

scientific article published on 15 August 2012

Supersymmetry and eigensurface topology of the planar quantum pendulum ⬇️

scientific article published on 23 June 2014

Time-dependent alignment of molecules trapped in octahedral crystal fields

scientific article

Topology of surfaces for molecular Stark energy, alignment, and orientation generated by combined permanent and induced electric dipole interactions

scientific article published in February 2014

Vibrational line shifts of hydrogen halides in a rare gas environment: HF/DF and HC1/DC1 in Ar matrices and clusters

article

Vibrationally resolved spectra from short-time quantum molecular dynamics by the filter-diagonalization method

article

WavePacket: A Matlab package for numerical quantum dynamics. III. Quantum-classical simulations and surface hopping trajectories

scientific article published on 14 August 2019

WaveTrain: A Python package for numerical quantum mechanics of chain-like systems based on tensor trains

scientific article published in 2023

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