Femtosecond Core-Level Spectroscopy Reveals Involvement of Triplet States in the Gas-Phase Photodissociation of Fe(CO)5
Excitation of iron pentacarbonyl [Fe (CO) 5], a prototypical photocatalyst, at 266 nm causes
the sequential loss of two CO ligands in the gas phase, creating catalytically active …
the sequential loss of two CO ligands in the gas phase, creating catalytically active …
Different Photodissociation Mechanisms in Fe(CO)5 and Cr(CO)6 Evidenced with Femtosecond Valence Photoelectron Spectroscopy and Excited-State Molecular …
Measured and calculated time-resolved photoelectron spectra and excited-state molecular
dynamics simulations of photoexcited gas-phase molecules Fe (CO) 5 and Cr (CO) 6 are …
dynamics simulations of photoexcited gas-phase molecules Fe (CO) 5 and Cr (CO) 6 are …
Efficient Spin-Adapted Implementation of Multireference Algebraic Diagrammatic Construction Theory. I. Core-Ionized States and X-ray Photoelectron Spectra
CEV de Moura, AY Sokolov - The Journal of Physical Chemistry A, 2024 - ACS Publications
We present an efficient implementation of multireference algebraic diagrammatic
construction theory (MR-ADC) for simulating core-ionized states and X-ray photoelectron …
construction theory (MR-ADC) for simulating core-ionized states and X-ray photoelectron …
Two-Component Algebraic Diagrammatic Construction Theory of Charged Excitations With Consistent Treatment of Spin-Orbit Coupling and Dynamic Correlation
R Majumder, AY Sokolov - arXiv preprint arXiv:2412.18542, 2024 - arxiv.org
We present a two-component formulation of algebraic diagrammatic construction theory for
simulating spin-orbit coupling and electron correlation in charged electronic states and …
simulating spin-orbit coupling and electron correlation in charged electronic states and …
Development And Implementation of Relativistic Effects in Multireference Perturbation Theory
RS Majumder - 2024 - rave.ohiolink.edu
Relativistic effects play a pivotal role in describing the electronic structure of molecules and
materials. Although there has been rapid advancement in implementing electronic structure …
materials. Although there has been rapid advancement in implementing electronic structure …
Computational strategies for modelling excited states in organometallic chemistry
CP Souza, F Fantuzzi - 2024 - books.rsc.org
This chapter explores advanced computational methods and strategies to model excited
states in organometallic systems, essential for advancing discovery, design, and …
states in organometallic systems, essential for advancing discovery, design, and …
[PDF][PDF] A Parameterized Vibronic Spin-Orbit Coupling Model Protocol Suitable for Spectroscopy
B Chen - 2024 - uwspace.uwaterloo.ca
A diabatization protocol constructing vibronic model Hamiltonians with inclusion of spin-orbit
coupling was implemented in Python. This protocol has been extended to include …
coupling was implemented in Python. This protocol has been extended to include …