International Journal of Quantum Chemistry – School of Chemistry

International Journal of Quantum Chemistry

First‐Principles to Explore the Pressure on the Structural, Mechanical, Electronic Structure and Thermodynamic Properties of Nb2C

International Journal of Quantum Chemistry, Volume 125, Issue 7, April 5, 2025.

By nQiang Fan, nShunRu Zhang, nHaiJun Hou, nJianhui Yangn, 5 days ago

International Journal of Quantum Chemistry

Theoretical Study of Structures and Spectral Properties of ScSnn0/−/2− (n = 4–17) Nanoalloy Clusters

International Journal of Quantum Chemistry, Volume 125, Issue 7, April 5, 2025.

By , 6 days ago

International Journal of Quantum Chemistry

Research on the Mechanism of the Influence of Chromium and Nitrogen Elements on the Formation of the Passivation Film on the Surface of High‐Nitrogen Steel

International Journal of Quantum Chemistry, Volume 125, Issue 7, April 5, 2025.

By nKai Ning, nFeng Miao, nFengde Liu, nHong Zhangn, 7 days ago

International Journal of Quantum Chemistry

Theoretical Simulation Degradation of Bromoxynil by Ozonation in Liquid Phase: Mechanism Pathways, Kinetics, and Ecotoxicity

International Journal of Quantum Chemistry, Volume 125, Issue 7, April 5, 2025.

By nRuijun Chu, nZia UI Haq Khan, nYuquan Zhu, nRufang Zhao, nWenzhong Wu, nJingyu Sunn, 1 week ago

International Journal of Quantum Chemistry

Determination of Molecular Symmetry Adapted Eigenroots in the Variational Quantum Eigensolver Framework

International Journal of Quantum Chemistry, Volume 125, Issue 7, April 5, 2025.

By nDibyendu Mondal, nRahul Maitran, 2 weeksMarch 28, 2025 ago

International Journal of Quantum Chemistry

Physical Mechanisms of Linear and Nonlinear Spectra of All‐Benzene Catenane and Trefoil Knots Based on the First Principle

International Journal of Quantum Chemistry, Volume 125, Issue 7, April 5, 2025.

By nZhiyuan Yang, nXinwen Gai, nChuanqiang Fan, nWanbin Ran, nJingang Wangn, 2 weeksMarch 26, 2025 ago

International Journal of Quantum Chemistry

Atomic Radii Derived From the Expectation Value r4$$ \left\langle {r}^4\right\rangle $$

International Journal of Quantum Chemistry, Volume 125, Issue 7, April 5, 2025.

By nGerrit‐Jan Linker, nMarcel Swart, nPiet Th. van Duijnenn, 2 weeksMarch 24, 2025 ago

International Journal of Quantum Chemistry

Shannon and Fisher Entropy for a New Class of Single Hyperbolic Potentials in Fractional Schrödinger Equation

International Journal of Quantum Chemistry, Volume 125, Issue 7, April 5, 2025.

By , 3 weeksMarch 21, 2025 ago

International Journal of Quantum Chemistry

Dynamical Studies of the Si+ ion Collision With HD Using Time‐Dependent Wave Packet Method

International Journal of Quantum Chemistry, Volume 125, Issue 7, April 5, 2025.

By nLimei Xu, nWentao Lin, 3 weeksMarch 20, 2025 ago

International Journal of Quantum Chemistry

Structural, Electronic and Optical Properties of Altermagnet Bulk MnBr2

International Journal of Quantum Chemistry, Volume 125, Issue 7, April 5, 2025.

By , 3 weeksMarch 19, 2025 ago