Stefanie Gräfe
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View article: Investigation Into the Properties of γ‐Valerolactone and γ‐Butyrolactone Imide‐Based Electrolytes for Lithium‐Ion Batteries
Investigation Into the Properties of γ‐Valerolactone and γ‐Butyrolactone Imide‐Based Electrolytes for Lithium‐Ion Batteries Open
This study presents a detailed comparative study of lactone‐based electrolytes (γ‐valerolactone, GVL and γ‐butyrolactone, GBL) combined with lithium imide‐based salts, namely lithium bis(trifluoromethanesulfonyl)imide (LiTFSI) and lithium …
View article: Evaluating the contribution of electromagnetic nearfield gradients in TERS
Evaluating the contribution of electromagnetic nearfield gradients in TERS Open
Tip-enhanced Raman spectroscopy (TERS) extends the spatial resolution of conventional Raman far beyond the diffraction limit by merging the advantages of both surface-enhanced Raman spectroscopy (SERS) and scanning probe microscopy (SPM). …
View article: Investigation into the Properties of γ-Valerolactone and γ-Butyrolactone Imide-Based Electrolytes for Lithium-Ion Batteries
Investigation into the Properties of γ-Valerolactone and γ-Butyrolactone Imide-Based Electrolytes for Lithium-Ion Batteries Open
View article: Selective Light‐Driven CO<sub>2</sub> to CO Reduction by a [FeFe]‐Hydrogenase Mimic in Water
Selective Light‐Driven CO<sub>2</sub> to CO Reduction by a [FeFe]‐Hydrogenase Mimic in Water Open
We report a biomimetic system for light‐driven CO 2 conversion in lipid bilayers using a [FeFe]‐hydrogenase‐inspired molecular dyad ( PS‐CAT ) acting simultaneously as photosensitizer and catalyst. The molecular design of PS‐CAT consists o…
View article: A Complete Picture of Electron-Nuclear Coupling Dynamics in H₂⁺
A Complete Picture of Electron-Nuclear Coupling Dynamics in H₂⁺ Open
Chemical reactivity is fundamentally governed by the coupled dynamics of electrons and nuclei, which extend beyond the scope of the Born-Oppenheimer approximation. Directly resolving these coupled motions on their intrinsic timescales has …
View article: Towards simultaneous imaging of ultrafast nuclear and electronic dynamics in small molecules
Towards simultaneous imaging of ultrafast nuclear and electronic dynamics in small molecules Open
View article: eminus -- Pythonic electronic structure theory
eminus -- Pythonic electronic structure theory Open
In current electronic structure research endeavors such as warm dense matter or machine learning applications, efficient development necessitates non-monolithic software, providing an extendable and flexible interface. The open-source idea…
View article: Towards simultaneous imaging of ultrafast nuclear and electronic dynamics in small molecules
Towards simultaneous imaging of ultrafast nuclear and electronic dynamics in small molecules Open
When a chemical bond is broken, the molecular structure undergoes a transformation. An ideal experiment should probe the change in the electronic and nuclear structure simultaneously. Here, we present a method for the simultaneous time-res…
View article: Attosecond core-level absorption spectroscopy reveals the electronic and nuclear dynamics of molecular ring opening
Attosecond core-level absorption spectroscopy reveals the electronic and nuclear dynamics of molecular ring opening Open
View article: Tailoring Phosphine Ligands for Improved C-H Activation: Insights from Δ-Machine Learning
Tailoring Phosphine Ligands for Improved C-H Activation: Insights from Δ-Machine Learning Open
Transition metal complexes have played crucial roles in various homogeneous catalytic processes due to their exceptional versatility. This adaptability stems not only from the central metal ions but also from the vast array of choices of t…
View article: Mechanism of Plasmon-Induced Catalysis of Thiolates and the Impact of Reaction Conditions
Mechanism of Plasmon-Induced Catalysis of Thiolates and the Impact of Reaction Conditions Open
The conversion of the thiols 4-aminothiophenol (ATP) and 4-nitrothiophenol (NTP) can be considered as one of the standard reactions of plasmon-induced catalysis and thus has already been the subject of numerous studies. Currently, two reac…
View article: DFT Calculated xyz and log Files as well as csv Files for Machine Learning in Support of "Tailoring Phosphine Ligands for Improved C H Activation: Insights from Δ-Machine Learning"
DFT Calculated xyz and log Files as well as csv Files for Machine Learning in Support of "Tailoring Phosphine Ligands for Improved C H Activation: Insights from Δ-Machine Learning" Open
Transition metal complexes have played crucial roles in various homogeneous catalytic processes due to their exceptional versatility. This adaptability stems not only from the central metal ions but also from the vast array of choices of t…
View article: DFT Calculated xyz and log Files as well as csv Files for Machine Learning in Support of "Tailoring Phosphine Ligands for Improved C H Activation: Insights from Δ-Machine Learning"
DFT Calculated xyz and log Files as well as csv Files for Machine Learning in Support of "Tailoring Phosphine Ligands for Improved C H Activation: Insights from Δ-Machine Learning" Open
Transition metal complexes have played crucial roles in various homogeneous catalytic processes due to their exceptional versatility. This adaptability stems not only from the central metal ions but also from the vast array of choices of t…
View article: Tailoring phosphine ligands for improved C–H activation: insights from Δ-machine learning
Tailoring phosphine ligands for improved C–H activation: insights from Δ-machine learning Open
Δ-Machine Learning approach for predicting the reaction energy at the DFT level of theory, based on the results obtained at the xTB-GFN2 level of theory. Features derived from atomic positions and electronic density were utilized to train …
View article: Assessing plasmon-induced reactions by a combined quantum chemical-quantum/classical hybrid approach
Assessing plasmon-induced reactions by a combined quantum chemical-quantum/classical hybrid approach Open
This study analyzes plasmon reactions on silver nanoparticles, focusing on 4-MPY protonation. It examines molecular orientation effects on kinetics and thermodynamics in varying electromagnetic fields, emphasizing key charge-transfer proce…
View article: Imaging Ultrafast Dissociation Dynamics: OCS & Roaming in Formaldehyde
Imaging Ultrafast Dissociation Dynamics: OCS & Roaming in Formaldehyde Open
Upon photoexcitation, molecules break apart, following different dissociation reactions. We can image these dissociation pathways using Coulomb explosion imaging (CEI) and sometimes we can control them using asymmetric laser fields. In the…
View article: Computational Modelling and Mechanistic Insight into Light‐Driven CO Dissociation of Square‐Planar Rhodium(I) Complexes
Computational Modelling and Mechanistic Insight into Light‐Driven CO Dissociation of Square‐Planar Rhodium(I) Complexes Open
The activation step of Vaska‐type Rh(I) complexes, such as the photocleavage of the Rh−CO bond, plays an important role in the subsequent C−H activation. To elucidate the details of the photochemistry of Vaska‐type Rh(I) complexes, such as…
View article: Nonlinear polarization holography of nanoscale iridium films
Nonlinear polarization holography of nanoscale iridium films Open
Attosecond nonlinear polarization spectroscopy designates the subcycle-precise retrieval of the electric field of a femtosecond laser pulse together with the nonlinear polarization response that the laser pulse triggers in a sample. Here, …
View article: Role of Plasmonic Antenna in Hot Carrier-Driven Reactions on Bimetallic Nanostructures
Role of Plasmonic Antenna in Hot Carrier-Driven Reactions on Bimetallic Nanostructures Open
Noble metal nanostructures can efficiently harvest electromagnetic radiation, which, in turn, is used to generate localized surface plasmon resonances. Surface plasmons decay, producing hot carriers, that is, short-lived species that can t…
View article: CCDC 2056949: Experimental Crystal Structure Determination
CCDC 2056949: 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 2056947: Experimental Crystal Structure Determination
CCDC 2056947: 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 2056948: Experimental Crystal Structure Determination
CCDC 2056948: 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: Attosecond Core-Level Absorption Spectroscopy Reveals the Electronic and Nuclear Dynamics of Molecular Ring-Opening
Attosecond Core-Level Absorption Spectroscopy Reveals the Electronic and Nuclear Dynamics of Molecular Ring-Opening Open
We show that attosecond core-level spectroscopy is a powerful tool for investigating molecular dynamics due to its combined attosecond temporal resolution and the broad coherent spectrum that allows deciphering the signatures of nuclear an…
View article: DFT Calculated xyz in Support of "Computational Modelling and Mechanistic Insight into Light-driven CO Dissociation of square-planar Rh(I) Complexes"
DFT Calculated xyz in Support of "Computational Modelling and Mechanistic Insight into Light-driven CO Dissociation of square-planar Rh(I) Complexes" Open
The C-H activation of alkanes mediated by electron-rich metal complexes, such as Rh(I) complexes, has drawn considerable attention in recent decades. In order to interact with the C-H bond, most Rh complexes, such as trans-Rh(PMe3)2(CO)(Cl…
View article: DFT Calculated xyz in Support of "Computational Modelling and Mechanistic Insight into Light-driven CO Dissociation of square-planar Rh(I) Complexes"
DFT Calculated xyz in Support of "Computational Modelling and Mechanistic Insight into Light-driven CO Dissociation of square-planar Rh(I) Complexes" Open
The C-H activation of alkanes mediated by electron-rich metal complexes, such as Rh(I) complexes, has drawn considerable attention in recent decades. In order to interact with the C-H bond, most Rh complexes, such as trans-Rh(PMe3)2(CO)(Cl…
View article: Plasmon-Determined Selectivity in Photocatalytic Transformations on Gold and Gold–Palladium Nanostructures
Plasmon-Determined Selectivity in Photocatalytic Transformations on Gold and Gold–Palladium Nanostructures Open
[Image: see text] Noble metal nanostructures absorb light producing coherent oscillations of the metal’s electrons, so-called localized surface plasmon resonances (LSPRs). LSPRs can decay generating hot carriers, highly energetic species t…
View article: Resonance Effect in Brunel Harmonic Generation in Thin Film Organic Semiconductors (Advanced Optical Materials 16/2023)
Resonance Effect in Brunel Harmonic Generation in Thin Film Organic Semiconductors (Advanced Optical Materials 16/2023) Open
In article number 2203070, Weiwei Li, Zilong Wang, and co-workers present a study on Brunel harmonic generation in thin-film organic semiconductors exposed to intense ultrashort laser excitation. The authors find that resonant transitions …
View article: The contribution of Compton ionization to ultrafast x-ray scattering
The contribution of Compton ionization to ultrafast x-ray scattering Open
We investigate the role of Compton ionization in ultrafast non-resonant x-ray scattering using a molecular model system, which includes the ionization continuum via an orthonormalized plane wave ansatz. Elastic and inelastic components of …
View article: A Full Quantum Mechanical Approach Assessing the Chemical and Electromagnetic Effect in TERS
A Full Quantum Mechanical Approach Assessing the Chemical and Electromagnetic Effect in TERS Open
Tip-enhanced Raman spectroscopy (TERS) is a valuable method for surface analysis with nanometer to angstrom-scale resolution; however, the accurate simulation of particular TERS signals remains a computational challenge. We approach this c…
View article: Resonance Effect in Brunel Harmonic Generation in Thin Film Organic Semiconductors
Resonance Effect in Brunel Harmonic Generation in Thin Film Organic Semiconductors Open
Nonlinear optical properties of organic semiconductors (OSCs) have been extensively investigated in the perturbative regime, while strong light induced high‐order processes in solid‐state OSCs are less studied. Here, below‐threshold harmon…