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3 articles related to "Highest Occupied Molecular Orbitals"

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Articles

Original Research

Published on 07 Apr 2022

Reassessing the Role of σ Holes in Noncovalent Interactions: It is Pauli Repulsion that Counts

in Theoretical and Computational Chemistry

Małgorzata M. Szczęśniak
Grzegorz Chałasinski

Frontiers in Chemistry

doi 10.3389/fchem.2022.858946

3,577 views
10 citations

Original Research

Published on 05 Jun 2019

Synthesis, Structures, and Photophysical Properties of Novel Four-Coordinate Cu(I) Complexes Supported by Chelating N-Heterocyclic Carbene Ligands

in Organic Chemistry

Zhiqiang Wang
Xiaojuan Sun
Chen Xu
Baoming Ji

Frontiers in Chemistry

doi 10.3389/fchem.2019.00422

5,132 views
14 citations

Original Research

Published on 09 Nov 2023

Exploration of violet-to-blue thermally activated delayed fluorescence emitters based on “CH/N” and “H/CN” substitutions at diphenylsulphone acceptor. A DFT study

in Theoretical and Computational Chemistry

Aftab Hussain
Ahmad Irfan
Farah Kanwal
Muhammad Afzal
Aijaz Rasool Chaudhry
Mohamed Hussien
Muhammad Arif Ali

Frontiers in Chemistry

doi 10.3389/fchem.2023.1279355

2,478 views
3 citations