Themed collection Festschrift Wolfgang E. Ernst: Electronic & Nuclear Dynamics in Molecules, Clusters, and on Surfaces

31 items
Accepted Manuscript - Perspective

Four modifications of the Jahn-Teller effects. The problem of observables: spin-orbital interaction, tunneling splitting, orientational polarization of solids.

Open Access Accepted Manuscript - Review Article

Perspectives on weak interactions in complex materials at different length scales

Open Access Paper

Charge and adsorption height dependence of the self-metalation of porphyrins on ultrathin MgO(001) films

While the self-metalation of 2H-TPP on MgO(001) thin films is mediated by charge transfer, 2H-P self-metalates irrespective of its charge state. The different reactivity is explained based on the molecule-substrate distance.

Graphical abstract: Charge and adsorption height dependence of the self-metalation of porphyrins on ultrathin MgO(001) films
Open Access Paper

How does tuning the van der Waals bonding strength affect adsorbate structure?

The binding and structure of an ordered pyrazine overlayer on graphite are studied with neutron scattering and DFT. We find increased van der Waals bonding and stability of the overlayer compared to benzene, due to the nitrogen atoms in the ring.

Graphical abstract: How does tuning the van der Waals bonding strength affect adsorbate structure?
Paper

Relaxation dynamics in excited helium nanodroplets probed with high resolution, time-resolved photoelectron spectroscopy

The ultrafast relaxation dynamics of excited helium nanodroplets were studied using time-resolved photoelectron spectroscopy. We observed an efficient population of triplet atomic states as well as the formation of the first excimer state of He2*.

Graphical abstract: Relaxation dynamics in excited helium nanodroplets probed with high resolution, time-resolved photoelectron spectroscopy
Paper

Electron diffraction of 1,4-dichlorobenzene embedded in superfluid helium droplets

Electron diffraction of 1,4-dichlorobenzene (C6H4Cl2) clusters embedded in superfluid helium droplets, resulting in the structure evolution of cluster growth.

Graphical abstract: Electron diffraction of 1,4-dichlorobenzene embedded in superfluid helium droplets
Paper

Q-Band relaxation in chlorophyll: new insights from multireference quantum dynamics

The ultrafast relaxation within the Q-bands of chlorophyll plays a crucial role in photosynthetic light-harvesting. We investigate this process via nuclear and electronic quantum dynamics on multireference potential energy surfaces.

Graphical abstract: Q-Band relaxation in chlorophyll: new insights from multireference quantum dynamics
Open Access Paper

The quantum mean square displacement of thermalized CO on Cu(100) in the short time approximation

The mean square displacement of a thermalized CO molecule moving on a copper substrate is evaluated on the basis of a new quantum dynamical approach (Mol. Phys. 119, e1971315, 2021); results at 190 K, the Cu(100) lattice constant a ≈ 256 pm.

Graphical abstract: The quantum mean square displacement of thermalized CO on Cu(100) in the short time approximation
Open Access Paper

Nonadiabatic excited-state dynamics of ReCl(CO)3(bpy) in two different solvents

Hybrid QM/MM nonadiabatic dynamics of the complex ReCl(CO)3(bpy) (bpy = 2,2-bipyridine) on spin-mixed potential energy surfaces was carried out in acetonitrile and dimethylsulfoxide.

Graphical abstract: Nonadiabatic excited-state dynamics of ReCl(CO)3(bpy) in two different solvents
Paper

Non-adiabatic dynamics in collisions of sodium and chlorine atoms and their ions

Collisions of sodium atoms with chlorine atoms and sodium cations with chloride anions are studied by non-adiabatic dynamics. Rate coefficients for mutual neutralisation, chemiionisation, and radiative association are calculated up to 5300 K.

Graphical abstract: Non-adiabatic dynamics in collisions of sodium and chlorine atoms and their ions
Open Access Paper

Dimer photofragmentation and cation ejection dynamics in helium nanodroplets

We present femtosecond pump–probe photoionization experiments with indium dimers (In2) solvated in helium nanodroplets (HeN), and identify an ionization pathway leading to ion ejection from the droplet, enabling ion-electron correlation.

Graphical abstract: Dimer photofragmentation and cation ejection dynamics in helium nanodroplets
Open Access Paper

Simulation of the photodetachment spectra of the nitrate anion (NO3) in the [B with combining tilde] 2E′ energy range and non-adiabatic electronic population dynamics of NO3

Quantum dynamics simulations demonstrate the presence of ultra-fast non-statistical and slow statistical non-radiative decay and the presence of active and inactive conical intersections in NO3.

Graphical abstract: Simulation of the photodetachment spectra of the nitrate anion (NO3−) in the  [[B with combining tilde]]  2E′ energy range and non-adiabatic electronic population dynamics of NO3
Paper

Reaction of lithium hexamethyldisilazide (LiHMDS) with water at ultracold conditions

The reaction of LiHMDS with water was investigated at ultra-cold conditions (0.37 K) in superfluid helium nanodroplets using mid IR radiation.

Graphical abstract: Reaction of lithium hexamethyldisilazide (LiHMDS) with water at ultracold conditions
Paper

Quantum dynamics of the Br2 (B-excited state) photodissociation in superfluid helium nanodroplets: importance of the recombination process

The photodissociation dynamics of Br2 (B ← X excitation) in helium nanodroplets is much more complex than that of Cl2, showing very large differences in several key properties. This is the second system investigated theoretically in this context.

Graphical abstract: Quantum dynamics of the Br2 (B-excited state) photodissociation in superfluid helium nanodroplets: importance of the recombination process
Paper

Ionization potentials of MgN (N = 7–56) clusters formed by spontaneous collapse of magnesium foam in helium nanodroplets

Ultracold helium nandroplets are doped by Mg atoms in order to extract ionization potentials of magnesium clusters MgN in the size range N = 7–56.

Graphical abstract: Ionization potentials of MgN (N = 7–56) clusters formed by spontaneous collapse of magnesium foam in helium nanodroplets
Open Access Paper

Electronic spectroscopy of cationic adamantane clusters and dehydrogenated adamantane in helium droplets

We report the first helium-tagged electronic spectra of cationic adamantane clusters, along with its singly, doubly, and triply dehydrogenated analogues embedded in helium droplets.

Graphical abstract: Electronic spectroscopy of cationic adamantane clusters and dehydrogenated adamantane in helium droplets
Open Access Paper

The ultrafast vibronic dynamics of ammonia's [D with combining tilde] state

Ultrafast internal vibrational relaxation is observed in ammonia's [D with combining tilde] state on a timescale of less than 100 fs. This is a highly surprising observation, and has been revealed through vibronically sensitive time-resolved photoelectron measurements.

Graphical abstract: The ultrafast vibronic dynamics of ammonia's  [[D with combining tilde]]  state
Open Access Paper

The role of high-energy phonons in electron–phonon interaction at conducting surfaces with helium-atom scattering

The Debye–Waller exponent for Helium atom specular reflection from a conducting surface, when measured as a function of temperature in the linear high-temperature regime, allows for the determination of the surface electron–phonon coupling.

Graphical abstract: The role of high-energy phonons in electron–phonon interaction at conducting surfaces with helium-atom scattering
Open Access Paper

Magnetic exchange and valence delocalization in a mixed valence [Fe2+Fe3+Te2]+ complex: insights from theory and interpretations of magnetic and spectroscopic data

A mixed valence tellurium bridged Fe(II)–Fe(III) complex was studied using correlated ab initio methods. Spectroscopic and magnetic properties have been rationalized considering coupling between spins and vibrations.

Graphical abstract: Magnetic exchange and valence delocalization in a mixed valence [Fe2+Fe3+Te2]+ complex: insights from theory and interpretations of magnetic and spectroscopic data
Paper

Electronic spectroscopy of phthalocyanine in a supersonic jet revisited

Rotationally resolved electronic spectroscopy of phthalocyanine in a supersonic jet has revealed detailed information on the configuration of both electronic states and the corresponding transition dipole moment.

Graphical abstract: Electronic spectroscopy of phthalocyanine in a supersonic jet revisited
Paper

Stable excited dication: trapping on the S1 state of formaldehyde dication after strong field ionization

Unusual trapping of an excited state of a dication observed after strong field ionization. Symmetry is responsible for forbidden nonradiative and radiative decay.

Graphical abstract: Stable excited dication: trapping on the S1 state of formaldehyde dication after strong field ionization
Paper

A neural network potential energy surface and quantum dynamics studies for the Ca+(2S) + H2 → CaH+ + H reaction

A globally accurate PES and dynamics studies for the Ca+(2S) + H2 → CaH+ + H reaction.

Graphical abstract: A neural network potential energy surface and quantum dynamics studies for the Ca+(2S) + H2 → CaH+ + H reaction
Open Access Paper

Analysis of measured high-resolution doublet rovibronic spectra and related line lists of 12CH and 16OH

Understanding the energy-levels and rovibronic spectra of the ethylidyne (CH) and the hydroxyl (OH) radicals is mandatory for a multitude of modelling efforts within multiple chemical, combustion, astrophysical, and atmospheric environments.

Graphical abstract: Analysis of measured high-resolution doublet rovibronic spectra and related line lists of 12CH and 16OH
Paper

Performance of the nitrogen reduction reaction on metal bound g-C6N6: a combined approach of machine learning and DFT

DFT calculations assisted by machine-learning models predict tantalum (Ta) to be a suitable single-atom catalyst (SAC) for the nitrogen reduction reaction (NRR).

Graphical abstract: Performance of the nitrogen reduction reaction on metal bound g-C6N6: a combined approach of machine learning and DFT
Paper

Mode selective chemistry for the dissociation of methane on efficient Ni/Pt-bimetallic alloy catalysts

Dissociation probability of CH4 dissociation on a surface depends on the symmetry of the minimum energy path, which in turn depends on the surface alloy compositions. The reaction path is symmetric, if the top layer is replaced by the guest metals.

Graphical abstract: Mode selective chemistry for the dissociation of methane on efficient Ni/Pt-bimetallic alloy catalysts
Open Access Paper

Size-dependent H and H2 formation by infrared multiple photon dissociation spectroscopy of hydrated vanadium cations, V+(H2O)n, n = 3–51

Infrared multiple photon dissociation spectra of V+(H2O)n depend on experiment conditions, with strong kinetic shift effects for large clusters.

Graphical abstract: Size-dependent H and H2 formation by infrared multiple photon dissociation spectroscopy of hydrated vanadium cations, V+(H2O)n, n = 3–51
Paper

Representing globally accurate reactive potential energy surfaces with complex topography by combining Gaussian process regression and neural networks

A scheme for representing globally accurate reactive potential energy surfaces by combining Gaussian process regression and neural networks is proposed.

Graphical abstract: Representing globally accurate reactive potential energy surfaces with complex topography by combining Gaussian process regression and neural networks
Open Access Paper

Ultrafast proton transfer of the aqueous phenol radical cation

Ultrafast spectroscopy and quantum dynamics simulations elucidate the ∼0.1 ps ultrafast proton transfer of photoionized aqueous phenol.

Graphical abstract: Ultrafast proton transfer of the aqueous phenol radical cation
Paper

(De)localization dynamics of molecular excitons: comparison of mixed quantum-classical and fully quantum treatments

Exciton (de)localization dynamics in molecular dimers are analyzed using surface hopping and quantum dynamical calculations.

Graphical abstract: (De)localization dynamics of molecular excitons: comparison of mixed quantum-classical and fully quantum treatments
Open Access Paper

Optical absorption and shape transition in neutral SnN clusters with N ≤ 40: a photodissociation spectroscopy and electric beam deflection study

Quantum-chemically supported electric beam deflection and photodissociation spectroscopy reveal the shape evolution and optical absorption of small Sn clusters with focus on the rotational, vibrational, multiphoton and dissociation characteristics.

Graphical abstract: Optical absorption and shape transition in neutral SnN clusters with N ≤ 40: a photodissociation spectroscopy and electric beam deflection study
Paper

Atomistic simulation of the FEBID-driven growth of iron-based nanostructures

Irradiation-driven molecular dynamics simulations provide atomistic insights into the structure and morphology of metal deposits grown during the FEBID process.

Graphical abstract: Atomistic simulation of the FEBID-driven growth of iron-based nanostructures
31 items

About this collection

The focus of this Festschrift themed collection is dedicated to the recent studies of electronic and nuclear features of molecules and new materials, their structure and dynamics, interplay and coupling mechanisms in honour of Professor Wolfgang Ernst. The field of electronic and nuclear dynamics has grown rapidly in recent years due to the possibility of real-time observations through ultrafast laser technologies as well as improvements in theoretical and method development. The understandings of structural and dynamic properties of molecular systems, paired with new experimental possibilities in the time domain and femtosecond chemistry, help in the development of technologies in fields such as renewable energies and energy conversion, data processing and storage, or chemical sensing and catalysis.

Guest Edited by:  Martina Havenith (Ruhr-Universität Bochum), Martin Sterrer (University of Graz), Andreas W. Hauser  (Graz University of Technology), Markus Koch (Graz University of Technology)

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