Andreas Hauser
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View article: Single-qudit control in <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:mmultiscripts> <mml:mi>Sr</mml:mi> <mml:mprescripts/> <mml:none/> <mml:mn>87</mml:mn> </mml:mmultiscripts> </mml:math> via optical nuclear electric resonance
Single-qudit control in via optical nuclear electric resonance Open
Optical nuclear electric resonance (ONER) was recently proposed as a fast and robust single-qubit gate mechanism in Sr 87 . Here, we demonstrate through numerical simulations that ONER can be extended to single-qudit control, address…
View article: Single Qudit Control in $^{87}$Sr via Optical Nuclear Electric Resonance
Single Qudit Control in $^{87}$Sr via Optical Nuclear Electric Resonance Open
Optical nuclear electric resonance (ONER) was recently proposed as a fast and robust single-qubit gate mechanism in $^{87}$Sr. Here, we demonstrate through numerical simulations that ONER can be extended to single-qudit control, addressing…
View article: Symmetry- and Gradient-enhanced Gaussian Process Regression for the Active Learning of Potential Energy Surfaces in Porous Materials
Symmetry- and Gradient-enhanced Gaussian Process Regression for the Active Learning of Potential Energy Surfaces in Porous Materials Open
The theoretical investigation of gas adsorption, storage, separation, diffusion and related transport processes in porous materials relies on a detailed knowledge of the potential energy surface of molecules in a stationary environment. In…
View article: Optical Nuclear Electric Resonance in LiNa: Selective Addressing of Nuclear Spins Through Pulsed Lasers
Optical Nuclear Electric Resonance in LiNa: Selective Addressing of Nuclear Spins Through Pulsed Lasers Open
Optical nuclear electric resonance (ONER), a recently proposed protocol for nuclear spin manipulation in atomic systems via short laser pulses with MHz repetition rate, exploits the coupling between the nuclear quadrupole moment of a suita…
View article: Optical nuclear electric resonance as single qubit gate for trapped neutral atoms
Optical nuclear electric resonance as single qubit gate for trapped neutral atoms Open
The precise control of nuclear spin states is crucial for a wide range of quantum technology applications. Here, we propose a fast and robust single-qubit gate in $^{87}$Sr, utilizing the concept of optical nuclear electric resonance (ONER…
View article: Optical nuclear electric resonance in LiNa: selective addressing of nuclear spins through pulsed lasers
Optical nuclear electric resonance in LiNa: selective addressing of nuclear spins through pulsed lasers Open
Optical nuclear electric resonance (ONER), a recently proposed protocol for nuclear spin manipulation in atomic systems via short laser pulses with MHz repetition rate, exploits the coupling between the nuclear quadrupole moment of a suita…
View article: Helicene Appended Benzothiadiazoles as Chiral Emitters
Helicene Appended Benzothiadiazoles as Chiral Emitters Open
A homologous series of 4,7‐bis(aryl) substituted benzothiadiazole (BTD) compounds, containing the helicenic derivatives bis([4]helicene), bis([5]helicene) and bis([6]helicene), have been prepared upon a double Suzuki coupling between 3,6‐b…
View article: Molecular Pseudorotation in Phthalocyanines as a Tool for Magnetic Field Control at the Nanoscale
Molecular Pseudorotation in Phthalocyanines as a Tool for Magnetic Field Control at the Nanoscale Open
Metal phthalocyanines, a highly versatile class of aromatic, planar, macrocyclic molecules with a chelated central metal ion, are topical objects of ongoing research and particularly interesting due to their magnetic properties. However, w…
View article: Light-induced spin-state switching in Fe(<scp>ii</scp>) spin-crossover complexes with thiazole-based chelating ligands
Light-induced spin-state switching in Fe(<span>ii</span>) spin-crossover complexes with thiazole-based chelating ligands Open
Three homoleptic Fe( ii ) complexes with bidentate thiazole-based ligands exhibit spin-crossover (SCO) at the metal center. Abrupt temperature-driven and light-induced spin transitions are observed due to cooperative interactions between S…
View article: Nuclear electric resonance for spatially resolved spin control via pulsed optical excitation in the UV-visible spectrum
Nuclear electric resonance for spatially resolved spin control via pulsed optical excitation in the UV-visible spectrum Open
Nuclear electric resonance (NER) spectroscopy is currently experiencing a revival as a tool for nuclear spin-based quantum computing. Compared to magnetic or electric fields, local electron density fluctuations caused by changes in the ato…
View article: Cover Feature: Stability and Reversible Oxidation of Sub‐Nanometric Cu<sub>5</sub> Metal Clusters: Integrated Experimental Study and Theoretical Modeling (Chem. Eur. J. 49/2023)
Cover Feature: Stability and Reversible Oxidation of Sub‐Nanometric Cu<sub>5</sub> Metal Clusters: Integrated Experimental Study and Theoretical Modeling (Chem. Eur. J. 49/2023) Open
Related Research Article by M. P. de Lara-Castells, F. G. Requejo, M. A. López-Quintela and co-workers http://hdl.handle.net/10261/311689
View article: Symmetry- and gradient-enhanced Gaussian process regression for the active learning of potential energy surfaces in porous materials
Symmetry- and gradient-enhanced Gaussian process regression for the active learning of potential energy surfaces in porous materials Open
The theoretical investigation of gas adsorption, storage, separation, diffusion, and related transport processes in porous materials relies on a detailed knowledge of the potential energy surface of molecules in a stationary environment. I…
View article: Stability and Reversible Oxidation of Sub‐Nanometric Cu <sub>5</sub> Metal Clusters: Integrated Experimental Study and Theoretical Modeling**
Stability and Reversible Oxidation of Sub‐Nanometric Cu <sub>5</sub> Metal Clusters: Integrated Experimental Study and Theoretical Modeling** Open
Sub‐nanometer metal clusters have special physical and chemical properties, significantly different from those of nanoparticles. However, there is a major concern about their thermal stability and susceptibility to oxidation. In situ X‐ray…
View article: Photoinduced asymmetric charge trapping in a symmetric tetraazapyrene-fused bis(tetrathiafulvalene) conjugate
Photoinduced asymmetric charge trapping in a symmetric tetraazapyrene-fused bis(tetrathiafulvalene) conjugate Open
Asymmetric charge trapping in a symmetric TTF–TAP–TTF leads to a significant stabilization of the charge-separated state of a few ns, which contrasts strongly with the asymmetric TAP–TTF where rapid charge recombination occurs within 2 ps.
View article: Guiding manufacturers’ environmental sustainability transformation: Findings from Green CompassTM applications in Singapore
Guiding manufacturers’ environmental sustainability transformation: Findings from Green CompassTM applications in Singapore Open
A major barrier for organizations to act sustainably is the lack of awareness of activities that can improve their sustainability performance while creating business value. To address this, we developed the Green CompassTM methodology and …
View article: CCDC 2167426: Experimental Crystal Structure Determination
CCDC 2167426: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2167428: Experimental Crystal Structure Determination
CCDC 2167428: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2167429: Experimental Crystal Structure Determination
CCDC 2167429: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: Mixed-metal nanoparticles: phase transitions and diffusion in Au–VO clusters
Mixed-metal nanoparticles: phase transitions and diffusion in Au–VO clusters Open
Nanoparticles with diameters in the range of a few nanometers, consisting of gold and vanadium oxide, are synthesized by sequential doping of cold helium droplets in a molecular beam apparatus and deposited on solid carbon substrates.
View article: CCDC 1487949: Experimental Crystal Structure Determination
CCDC 1487949: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 1487951: Experimental Crystal Structure Determination
CCDC 1487951: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 1500339: Experimental Crystal Structure Determination
CCDC 1500339: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 1500340: Experimental Crystal Structure Determination
CCDC 1500340: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: Vibronic Coupling in Spherically Encapsulated, Diatomic Molecules: Prediction of a Renner–Teller-like Effect for Endofullerenes
Vibronic Coupling in Spherically Encapsulated, Diatomic Molecules: Prediction of a Renner–Teller-like Effect for Endofullerenes Open
In the year 1933, Herzberg and Teller realized that the potential energy surface of a triatomic, linear molecule splits into two as soon as the molecule is bent. The phenomenon, later dubbed the Renner-Teller effect due to the detailed fol…
View article: Dataset: "Vibronic Coupling in Spherically Encapsulated, Diatomic Molecules: Prediction of a Renner-Teller-like Effect for Endofullerenes"
Dataset: "Vibronic Coupling in Spherically Encapsulated, Diatomic Molecules: Prediction of a Renner-Teller-like Effect for Endofullerenes" Open
This datasets contains scripts and output files for the publication: "Vibronic coupling in spherically encapsulated, diatomic molecules: Prediction of a Renner-Teller-like effect for endofullerenes" by Andreas W. Hauser and Johann V. Potot…
View article: Dataset: "Vibronic Coupling in Spherically Encapsulated, Diatomic Molecules: Prediction of a Renner-Teller-like Effect for Endofullerenes"
Dataset: "Vibronic Coupling in Spherically Encapsulated, Diatomic Molecules: Prediction of a Renner-Teller-like Effect for Endofullerenes" Open
This datasets contains scripts and output files for the publication: "Vibronic coupling in spherically encapsulated, diatomic molecules: Prediction of a Renner-Teller-like effect for endofullerenes" by Andreas W. Hauser and Johann V. Potot…
View article: The ridge integration method and its application to molecular sieving, demonstrated for gas purification <i>via</i> graphdiyne membranes
The ridge integration method and its application to molecular sieving, demonstrated for gas purification <i>via</i> graphdiyne membranes Open
A method for the effective calculation of transmission probabilities for processes of molecular sieving is presented and tested against Eyring theory by comparison to Molecular Dynamics simulations.