The ezSpectra suite: An easy‐to‐use toolkit for spectroscopy modeling
A molecule's spectrum encodes information about its structure and electronic properties. It is
a unique fingerprint that can serve as a molecular ID. Quantum chemistry calculations …
a unique fingerprint that can serve as a molecular ID. Quantum chemistry calculations …
Coupled-cluster techniques for computational chemistry: The CFOUR program package
An up-to-date overview of the CFOUR program system is given. After providing a brief
outline of the evolution of the program since its inception in 1989, a comprehensive …
outline of the evolution of the program since its inception in 1989, a comprehensive …
Modern theoretical approaches to modeling the excited-state intramolecular proton transfer: An overview
J Jankowska, AL Sobolewski - Molecules, 2021 - mdpi.com
The excited-state intramolecular proton transfer (ESIPT) phenomenon is nowadays widely
acknowledged to play a crucial role in many photobiological and photochemical processes …
acknowledged to play a crucial role in many photobiological and photochemical processes …
The quest for highly accurate excitation energies: A computational perspective
We provide an overview of the successive steps that made it possible to obtain increasingly
accurate excitation energies with computational chemistry tools, eventually leading to …
accurate excitation energies with computational chemistry tools, eventually leading to …
A new benchmark set for excitation energy of charge transfer states: systematic investigation of coupled cluster type methods
The numerous existing publications on benchmarking quantum chemistry methods for
excited states rarely include Charge Transfer (CT) states, although many interesting …
excited states rarely include Charge Transfer (CT) states, although many interesting …
Mountaineering strategy to excited states: highly accurate oscillator strengths and dipole moments of small molecules
A Chrayteh, A Blondel, PF Loos… - Journal of Chemical …, 2020 - ACS Publications
This work presents a series of highly accurate excited-state properties obtained using high-
order coupled-cluster (CC) calculations performed with a series of diffuse containing basis …
order coupled-cluster (CC) calculations performed with a series of diffuse containing basis …
New and efficient implementation of CC3
We present a new and efficient implementation of the closed shell coupled cluster singles
and doubles with perturbative triples method (CC3) in the electronic structure program e T …
and doubles with perturbative triples method (CC3) in the electronic structure program e T …
[HTML][HTML] Unravelling the ambiguity of the emission pattern of donor–acceptor salicylaldimines
CA Barboza, O Morawski, J Olas, P Gawrys… - Journal of Molecular …, 2021 - Elsevier
Four donor–acceptor salicylaldimines with benzoheterocyclic substituents at nitrogen imine
were prepared and characterised by means of optical spectroscopy. Their luminescent …
were prepared and characterised by means of optical spectroscopy. Their luminescent …
Accurate prediction of vertical ionization potentials and electron affinities from spin-component scaled CC2 and ADC (2) models
The CC2 and ADC (2) wave function models and their spin-component scaled modifications
are adopted for predicting vertical ionization potentials (VIPs) and electron affinities (VEAs) …
are adopted for predicting vertical ionization potentials (VIPs) and electron affinities (VEAs) …
Accuracy of spin-component scaled ADC (2) excitation energies and potential energy surfaces
In a recent paper of this journal (Tajti;; Szalay. J. Chem. Theory Comput. 2019, 15, 5523), we
have shown that failures of the CC2 method to describe Rydberg excited states as well as …
have shown that failures of the CC2 method to describe Rydberg excited states as well as …