Geometry optimization of core electron excited molecules
Author:
Publisher
Elsevier BV
Subject
Physical and Theoretical Chemistry,Condensed Matter Physics,Biochemistry
Reference34 articles.
1. Thermodynamic interpretation of chemical shifts in core-electron binding energies
2. X-ray photoelectron, Auger electron and ion fragment spectra of O2and potential curves of O22+
3. The σ* absorption peak at the oxygen 1sedge of O2: Exchange splitting, ultrafast dissociation, and atomiclike Auger spectra
4. Isotope effects in the auger electron spectra of HBr and DBr
5. Decay channels of core-excited HCl
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1. Core Excitations of Uranyl in Cs2UO2Cl4 from Relativistic Embedded Damped Response Time-Dependent Density Functional Theory Calculations;Inorganic Chemistry;2023-07-11
2. Initial Maximum Overlap Method Embedded with Extremely Localized Molecular Orbitals for Core-Ionized States of Large Systems;Molecules;2022-12-24
3. Analytical gradients for core-excited states in the algebraic diagrammatic construction (ADC) framework;The Journal of Chemical Physics;2021-07-28
4. Theory meets experiment for unravelling the C1s X-ray photoelectron spectra of pyridine, 2-fluoropyridine, and 2,6-difluoropyridine;The Journal of Chemical Physics;2019-09-28
5. Simulating X-ray Spectroscopies and Calculating Core-Excited States of Molecules;Chemical Reviews;2018-06-12
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