Time‐resolved photoelectron spectroscopy via trajectory surface hopping
P Chakraborty, S Matsika - Wiley Interdisciplinary Reviews …, 2024 - Wiley Online Library
Time‐resolved photoelectron spectroscopy is a powerful pump‐probe technique which can
probe nonadiabatic dynamics in molecules. Interpretation of the experimental signals …
probe nonadiabatic dynamics in molecules. Interpretation of the experimental signals …
Generalization of One-Center Nonorthogonal Configuration Interaction Singles to Open-Shell Singlet Reference States: Theory and Application to Valence-Core …
JE Arias-Martinez, H Wu… - Journal of Chemical …, 2024 - ACS Publications
We formulate a one-center nonorthogonal configuration interaction singles (1C-NOCIS)
theory for the computation of core excited states of an initial singlet state with two unpaired …
theory for the computation of core excited states of an initial singlet state with two unpaired …
Mixed-reference spin-flip time-dependent density functional theory for accurate x-ray absorption spectroscopy
It is demonstrated that the challenging core-hole particle (CHP) orbital relaxation for core
electron spectra can be readily achieved by the mixed-reference spin-flip (MRSF)–time …
electron spectra can be readily achieved by the mixed-reference spin-flip (MRSF)–time …
Combining low-cost electronic structure theory and low-cost parallel computing architecture
P Steinbach, C Bannwarth - Physical Chemistry Chemical Physics, 2024 - pubs.rsc.org
The computational efficiency of low-cost electronic structure methods can be further
improved by leveraging heterogenous computing architectures. The software package …
improved by leveraging heterogenous computing architectures. The software package …
Deciphering Methylation Effects on S2(ππ*) Internal Conversion in the Simplest Linear α,β-Unsaturated Carbonyl
Chemical substituents can influence photodynamics by altering the location of critical points
and the topography of the potential energy surfaces (electronic effect) and by selectively …
and the topography of the potential energy surfaces (electronic effect) and by selectively …
Cooking core spectroscopy with the finest ingredients: Computational recipes based on orbital-optimized references
JE Arias Martinez - 2023 - escholarship.org
The development of predictive computational methods to simulate, and thus interpret the
phenomena relevant to core spectroscopies is a vibrant and flourishing field. Until recently …
phenomena relevant to core spectroscopies is a vibrant and flourishing field. Until recently …
[图书][B] Cooking Core Spectroscopy With the Finest Ingredients: Computational Recipes Based on Orbital-Optimized References
JEA Martinez - 2023 - search.proquest.com
The development of predictive computational methods to simulate, and thus interpret the
phenomena relevant to core spectroscopies is a vibrant and flourishing field. Until recently …
phenomena relevant to core spectroscopies is a vibrant and flourishing field. Until recently …