Understanding the reactivity of polycyclic aromatic hydrocarbons and related compounds
I Fernández - Chemical Science, 2020 - pubs.rsc.org
This perspective article summarizes recent applications of the combination of the activation
strain model of reactivity and the energy decomposition analysis methods to the study of the …
strain model of reactivity and the energy decomposition analysis methods to the study of the …
Probing Dipole-Bound States Using Photodetachment Spectroscopy and Resonant Photoelectron Imaging of Cryogenically Cooled Anions
Molecular anions with polar neutral cores can support highly diffuse dipole-bound states
below their detachment thresholds due to the long-range charge–dipole interaction. Such …
below their detachment thresholds due to the long-range charge–dipole interaction. Such …
Water in Fullerenes
Y Hashikawa, Y Murata - Bulletin of the Chemical Society of …, 2023 - academic.oup.com
A water molecule fixed within [60] fullerene is the simplest form of water available in
meatspace. It was first artificially made by us in 2011. Since then, anomalies of water …
meatspace. It was first artificially made by us in 2011. Since then, anomalies of water …
Probing the electronic structure and spectroscopy of pyrrolyl and imidazolyl radicals using high-resolution photoelectron imaging of cryogenically cooled anions
High-resolution photoelectron imaging and photodetachment spectroscopy of cryogenically
cooled pyrrolide and imidazolide anions are used to probe the electronic structure and …
cooled pyrrolide and imidazolide anions are used to probe the electronic structure and …
Probing the interaction between the encapsulated water molecule and the fullerene cages in H 2 O@ C 60− and H 2 O@ C 59 N−
We report a high-resolution photoelectron imaging study of cryogenically-cooled H2O@
C60− and H2O@ C59N− endohedral fullerene anions. The electron affinity (EA) of H2O …
C60− and H2O@ C59N− endohedral fullerene anions. The electron affinity (EA) of H2O …
Understanding the Hydrogen-Bonded Clusters of Ammonia (NH3)n (n = 3–6): Insights from the Electronic Structure Theory
Although it is well known that hydrogen bonds commonly exist in ammonia clusters and play
an important role, there are still many challenges in understanding the electronic structure …
an important role, there are still many challenges in understanding the electronic structure …
Influence of the charge on the reactivity of azafullerenes
The influence of the charge on the Diels–Alder reactivity of azafullerenes (C59N+ and
C59N−) has been computationally explored by means of density functional theory …
C59N−) has been computationally explored by means of density functional theory …