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List of works by Bernd Hartke

A graph-based short-cut to low-energy structures

scientific article published on 24 June 2014

A size resolved investigation of large water clusters

scientific article published on 7 March 2014

Aggregation of Kanamycin A: dimer formation with physiological cations

scientific article published on 02 March 2011

Approximate photochemical dynamics of azobenzene with reactive force fields

scientific article published in December 2013

Assessing solvation effects on chemical reactions with globally optimized solvent clusters

scientific article

Brownian molecular rotors: Theoretical design principles and predicted realizations

scientific article published on 01 June 2009

Cheap but accurate calculation of chemical reaction rate constants from ab initio data, via system-specific, black-box force fields.

scientific article

Cluster structures influenced by interaction with a surface

scientific article published on 01 June 2018

Composition-induced structural transitions in mixed Lennard-Jones clusters: global reparametrization and optimization.

scientific article published in February 2011

Design of optimally switchable molecules by genetic algorithms.

scientific article published on 15 December 2010

Differential effects of oligosaccharides on the hydration of simple cations

scientific article published on 01 March 2008

Dodecahedral clathrate structures and magic numbers in alkali cation microhydration clusters.

scientific article published in January 2002

Efficient global optimization of reactive force-field parameters.

scientific article published on 17 June 2015

Efficient molecular quantum dynamics in coordinate and phase space using pruned bases ⬇️

scientific article published in November 2016

Exploring self-organization of molecular tether molecules on a gold surface by global structure optimization

scientific article published on 08 May 2019

Fingerprints of Delocalized Transition States in Quantum Dynamics

scientific article published in December 2006

Full-Dimensional Excited-State Intramolecular Proton Transfer Dynamics of Salicylic Acid.

scientific article published on 18 July 2017

Global optimization of parameters in the reactive force field ReaxFF for SiOH.

scientific article published on 15 July 2013

Globally optimal catalytic fields for a Diels-Alder reaction

scientific article published on 01 March 2020

Implicitly perturbed Hamiltonian as a class of versatile and general-purpose molecular representations for machine learning

scientific article published in 2022

Importance of a low-lying nπ*-state in the photo-isomerisation reaction of Z-methylfurylfulgide

Improved intermolecular water potential from global geometry optimization of small water clusters using local MP2

article published in 1998

Links between potential energy structures and quantum cumulative reaction probabilities of double proton transfer reactions

Methane-water clusters under pressure: Are clathrate cages optimal clusters?

scientific article published on 01 January 2009

Modeling of high-order many-mode terms in the expansion of multidimensional potential energy surfaces: application to vibrational spectra.

scientific article published in July 2009

Observable-targeting global cluster structure optimization.

scientific article published on May 2015

Photochemical dynamics of E-iPr-furylfulgide

article

Photochemical dynamics of E-methylfurylfulgide-kinematic effects on photorelaxation dynamics of furylfulgides

scientific article published in February 2014

Photochemical properties of multi-azobenzene compounds

scientific article published on 7 December 2012

Photochemical ring-opening of cyclohexadiene: quantum wavepacket dynamics on a global ab initio potential energy surface

scientific article published in April 2010

Photodissociation dynamics of H2S on new coupled ab initio potential energy surfaces

article

Pinpointing Mechanochemical Bond Rupture by Embedding the Mechanophore into a Macrocycle

scientific article published on 22 January 2015

Quantum mechanical and quasiclassical simulations of molecular beam experiments for the F+H2→HF+H reaction on two ab initio potential energy surfaces

Quantum simulation of femtosecond population control in iodine

scientific article published in December 1990

Quantum-mechanical wavepacket propagation in a sparse, adaptive basis of interpolating Gaussians with collocation.

scientific article published on 17 November 2008

Reactive force fields made simple

scientific article published on 01 July 2015

Resonance dynamics of DCO (X̃ A′2) simulated with the dynamically pruned discrete variable representation (DP-DVR)

scientific article published on 01 May 2018

Simulating a molecular machine in action.

scientific article

Structural Correspondences between the Low-Energy Nanoclusters of Silica and Water

Structural transitions in clusters.

scientific article published in May 2002

Structures of mercury clusters in a quantum–empirical hybrid model

scientific article published on 7 September 2001

Superior Z → E and E → Z photoswitching dynamics of dihydrodibenzodiazocine, a bridged azobenzene, by S1(nπ*) excitation at λ = 387 and 490 nm

article

Time-dependent quantum simulations of FH2− photoelectron spectra on new ab initio potential energy surfaces for the anionic and the neutral species

article

Towards protein folding with evolutionary techniques

scientific article published on 01 August 2005

Ultrafast dynamics of UV-excited trans- and cis-ferulic acid in aqueous solutions.

scientific article

Unusual photochemical dynamics of a bridged azobenzene derivative

scientific article published on September 2010

reaxFF Reactive Force Field for Disulfide Mechanochemistry, Fitted to Multireference ab Initio Data.

scientific article

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