International Journal of Quantum Chemistry – Page 6 – School of Chemistry

International Journal of Quantum Chemistry

Two‐dimensional ammonia‐linked COF structures with different substituents for the adsorption and separation of sulfur hexafluoride: A theoretical study

International Journal of Quantum Chemistry, Volume 124, Issue 15, August 5, 2024.

By nKun Shen, nJunjie Ning, nRui Zhao, nKunqi Gao, nXiangyu Yin, nLinxi Houn, 3 months ago

International Journal of Quantum Chemistry

Synergistic adsorption of ethyl xanthate and butyl xanthate on pyrite surfaces: A DFT study

International Journal of Quantum Chemistry, Volume 124, Issue 15, August 5, 2024.

By nXinglong Feng, nSheng Jian, nHuimin Chen, nJianhua Chenn, 3 months ago

International Journal of Quantum Chemistry

Aromaticity of tropylium derivatives: When and why might captodative structures be preferred over the isomeric push‐pull structures?

International Journal of Quantum Chemistry, Volume 124, Issue 15, August 5, 2024.

By nBagrat A. Shainyann, 4 months ago

International Journal of Quantum Chemistry

Hydrogenation of hexene catalyzed by a ruthenium (II) complex with N‐heterocyclic carbene ligands

International Journal of Quantum Chemistry, Volume 124, Issue 15, August 5, 2024.

By nSofiene Achour, nZied Hosni, nBahoueddine Tangourn, 4 months ago

International Journal of Quantum Chemistry

Differences in carbonyl groups and boron acceptors in MR‐TADF and full‐color emission merging strategies: A theoretical study

International Journal of Quantum Chemistry, Volume 124, Issue 15, August 5, 2024.

By , 4 months ago

International Journal of Quantum Chemistry

Model two states dynamics of photo‐detachment [F‐H‐F]− induced by an optimally designed polychromatic field

International Journal of Quantum Chemistry, Volume 124, Issue 15, August 5, 2024.

By nDipayan Seal, nShrabani Sen, nPinaki Chaudhury, nSubhasree Ghoshn, 4 months ago

International Journal of Quantum Chemistry

Correlation between reactivity descriptors and electronic pressures: A different application of SBO orbitals

International Journal of Quantum Chemistry, Volume 124, Issue 15, August 5, 2024.

By nVíctor García, nDavid Zorrilla, nManuel Fernández, nJesús Sánchez‐Márquezn, 4 months ago

International Journal of Quantum Chemistry

A DFT study to explore structural, elastic, mechanical, phonon, electronic and optical properties of halide perovskites AgXF3(X=Be,Ca)$$ {\mathrm{AgXF}}_3\left(\mathrm{X}=\mathrm{Be},\mathrm{Ca}\right) $$ with PBEsol, TB‐mBJ and SCAN functionals

International Journal of Quantum Chemistry, Volume 124, Issue 15, August 5, 2024.

By nH. Bushra Munir, nA. Afaq, nAbdelaziz Gassoumi, nMuhammad Ahmed, nAbu Bakarn, 4 months ago

International Journal of Quantum Chemistry

Issue Information

International Journal of Quantum Chemistry, Volume 124, Issue 15, August 5, 2024.

By Wiley: International Journal of Quantum Chemistry: Table of Contents, 4 months ago

International Journal of Quantum Chemistry

Unveiling the energetic complexity of noncovalent interactions in halogenated dimers

International Journal of Quantum Chemistry, Volume 124, Issue 14, July 15, 2024.

By nFang Liu, nLikai Dun, 4 months ago