Image de couverture de livre

Decoding Shake-up Satellites in XPS through Large-Scale ab initio Simulations: Spectral Signatures of Ring Fusion in Porphyrins

Fuente: arXiv

Enregistré dans:

Détails bibliographiques
Auteurs principaux:	Kockläuner, Jannis, Shaker, Majid, Muth, Maximilian, Steinbach, Simon, Oleszak, Christoph, Lytken, Ole, Steinrück, Hans-Peter, Golze, Dorothea
Format:	Preprint
Publié:	2025
Sujets:	Chemical Physics
Accès en ligne:	Acceder al recurso
Tags:	Ajouter un tag Pas de tags, Soyez le premier à ajouter un tag!

Documents similaires

GW plus cumulant approach for predicting core-level shake-up satellites in large molecules
par: Kockläuner, Jannis, et autres
Publié: (2024)

Coverage‐ and Temperature‐Dependent Rates of Metalation, Ring Fusion, and Polymerization of Benzoporphyrins on Cu(111)
par: Maximilian Muth, et autres
Publié: (2025)

Coadsorption of ZnTPP and 2HMCTPP on Rutile TiO2(110)
par: Maximilian Muth, et autres
Publié: (2024)

The Configuration Identification of Guanine Molecules Adsorbed on the Si(100) Surface by Using XPS Shake‐up Satellites and NEXAFS
par: Shuyi Wang, et autres
Publié: (2024)

Asymmetrically Fused Nanographene‐Porphyrin Architectures
par: Christoph Oleszak, et autres
Publié: (2024)

Solving multi-pole challenges in the GW100 benchmark enables precise low-scaling GW calculations
par: Schambeck, Mia, et autres
Publié: (2024)

Panchromatic PAH‐Porphyrin Hybrids with a Step‐Wise Increasing π‐System
par: Christoph Oleszak, et autres
Publié: (2025)

Front Cover: Asymmetrically Fused Nanographene‐Porphyrin Architectures (Eur. J. Org. Chem. 2/2025)
par: Christoph Oleszak, et autres
Publié: (2025)

Cover Feature: The Configuration Identification of Guanine Molecules Adsorbed on the Si(100) Surface by Using XPS Shake‐up Satellites and NEXAFS (ChemPhysChem 20/2024)
par: Shuyi Wang, et autres
Publié: (2024)

Front Cover: Panchromatic PAH‐Porphyrin Hybrids with a Step‐Wise Increasing π‐System (ChemistryOpen 3/2025)
par: Christoph Oleszak, et autres
Publié: (2025)

Shaking up Expectations: The OCLS Shake It! App
par: Shivers, Cassandra
Publié: (2012)

Benchmarking the accuracy of the separable resolution of the identity approach for correlated methods in the numeric atom-centered orbitals framework
par: Delesma, Francisco A., et autres
Publié: (2023)

Facing up to the losses. An analysis of the European insurance industry on the verge of a structural shake-up / Michael Muth
par: Muth, Michael
Publié: (1994)

Panchromatic Satellite Image Classification for Flood Hazard Assessment
par: Ahmed Shaker
Publié: (2012)

A combined criterion of surface free energy and roughness to predict the wettability of non-ideal low-energy surfaces
par: Shaker, Majid, et autres
Publié: (2026)

Nucleophilic substitution at silicon under vibrational strong coupling: Refined insights from a high-level ab initio perspective
par: Frerick, Niels-Ole, et autres
Publié: (2026)

Control of ferroelectric domain wall dynamics by point defects: Insights from ab initio based simulations
par: Teng, Sheng-Han, et autres
Publié: (2025)

Deformed natural orbitals for ab initio calculations
par: Scalesi, Alberto, et autres
Publié: (2024)

Towards ab initio Realizations of Collins' Conjecture
par: Zamani, Abdulrahman Y., et autres
Publié: (2025)

Symplectic ab initio no-core shell model
par: J.P. Draayer
Publié: (2008)

An ab initio study of platinum hydrogen interaction
par: J. H. Pacheco
Publié: (2006)

Intruder band mixing in an ab initio description of 12Be
par: McCoy, Anna E., et autres
Publié: (2024)

Bromophenyl functionalization of carbon nanotubes : an ab initio study
par: Beaudin, Jason, et autres
Publié: (2012)

Hyper-neutron stars from an ab initio calculation
par: Tong, Hui, et autres
Publié: (2025)

Multi-strangeness matter from ab initio calculations
par: Tong, Hui, et autres
Publié: (2025)

Spin response of neutron matter in ab initio approach
par: Sobczyk, J. E., et autres
Publié: (2024)

Neural network backflow for ab-initio quantum chemistry
par: Liu, An-Jun, et autres
Publié: (2024)

Neural network backflow for ab-initio solid calculations
par: Liu, An-Jun, et autres
Publié: (2026)

Why ferroelectricity? synchrotron radiation and ab initio answers
par: F. Espinosa
Publié: (2007)

Symplectic symmetry and the ab initio no-core shell model
par: J.P. Draayer
Publié: (2007)

Magnon Shake-up: Entanglement Generation and Sensing
par: Azimi-Mousolou, Vahid, et autres
Publié: (2025)

Innovation and Technology to Shake up Psychological Science
par: Lisiane Bizarro
Publié: (2014)

Electronic correlations and dynamical screening with ab initio quantum embedding
par: Yeh, Chia-Nan, et autres
Publié: (2026)

Improved structure of calcium isotopes from ab initio calculations
par: Heinz, M., et autres
Publié: (2024)

Automated atomistic simulations of dissociated dislocations with ab initio accuracy
par: Mismetti, Laura, et autres
Publié: (2023)

Time evolution of natural orbitals in ab initio molecular dynamics
par: Santamaría, Alejandro Rivero, et autres
Publié: (2023)

Deep Learning of ab initio Hessians for Transition State Optimization
par: Yuan, Eric C. -Y., et autres
Publié: (2024)

Polarization spontaneous and piezo: fundamentals and their implementation in ab initio calculations
par: Strak, Pawel, et autres
Publié: (2024)

Curriculum Learning for ab initio Deep Learned Refractive Optics
par: Yang, Xinge, et autres
Publié: (2023)

In- and out-of-equilibrium {\em ab initio} theory of electrons and phonons
par: Stefanucci, Gianluca, et autres
Publié: (2023)