Works matching IS 00207608 AND DT 2025 AND VI 125 AND IP 7

Results: 16

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

Published in:

International Journal of Quantum Chemistry, 2025, v. 125, n. 7, p. 1, doi. 10.1002/qua.70041

By:

Chu, Ruijun;
Khan, Zia UI Haq;
Zhu, Yuquan;
Zhao, Rufang;
Wu, Wenzhong;
Sun, Jingyu

Publication type:

Article

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

Published in:

International Journal of Quantum Chemistry, 2025, v. 125, n. 7, p. 1, doi. 10.1002/qua.70040

By:

Fan, Qiang;
Zhang, ShunRu;
Hou, HaiJun;
Yang, Jianhui

Publication type:

Article

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

Published in:

International Journal of Quantum Chemistry, 2025, v. 125, n. 7, p. 1, doi. 10.1002/qua.70039

By:

Tu, Shuilian;
Zhang, Yanpeng;
Dong, Caixia;
Yang, Zhaofeng;
Dong, Xueyan;
Yang, Jucai;
Liu, Bin

Publication type:

Article

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.

Published in:

International Journal of Quantum Chemistry, 2025, v. 125, n. 7, p. 1, doi. 10.1002/qua.70037

By:

Ning, Kai;
Miao, Feng;
Liu, Fengde;
Zhang, Hong

Publication type:

Article

Advancements in Machine Learning Predicting Activation and Gibbs Free Energies in Chemical Reactions.

Published in:

International Journal of Quantum Chemistry, 2025, v. 125, n. 7, p. 1, doi. 10.1002/qua.70036

By:

Cao, Guo‐Jin

Publication type:

Article

Ab Initio Optimized All‐Atom Force Field for Vapor–Liquid Equilibria Simulation of Trifluoromethanesulfonyl Fluoride.

Published in:

International Journal of Quantum Chemistry, 2025, v. 125, n. 7, p. 1, doi. 10.1002/qua.70035

By:

Liu, Wei;
Song, Yumei;
Zhang, Mi;
Xiong, Jiageng;
Hou, Hua;
Wang, Baoshan

Publication type:

Article

Unraveling the Sensing Mechanism of Probe BTFMB for H2O2 Detection: A Theoretical Study.

Published in:

International Journal of Quantum Chemistry, 2025, v. 125, n. 7, p. 1, doi. 10.1002/qua.70034

By:

Chunyang, Li;
Yinhua, Ma;
Nan, Wang;
Zhiyang, Chen;
Fangjian, Shang;
Yan, Zhang;
Haiyang, Zhong;
Li, Che;
Jianyong, Liu

Publication type:

Article

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

Published in:

International Journal of Quantum Chemistry, 2025, v. 125, n. 7, p. 1, doi. 10.1002/qua.70033

By:

Yang, Zhiyuan;
Gai, Xinwen;
Fan, Chuanqiang;
Ran, Wanbin;
Wang, Jingang

Publication type:

Article

Atomic Radii Derived From the Expectation Value r4.

Published in:

International Journal of Quantum Chemistry, 2025, v. 125, n. 7, p. 1, doi. 10.1002/qua.70032

By:

Linker, Gerrit‐Jan;
Swart, Marcel;
van Duijnen, Piet Th.

Publication type:

Article

Structural, Electronic and Optical Properties of Altermagnet Bulk MnBr2.

Published in:

International Journal of Quantum Chemistry, 2025, v. 125, n. 7, p. 1, doi. 10.1002/qua.70031

By:

Al‐Hazmi, Ghaferah H.;
Zaman, Abid;
Akhter, Naseem;
Alrefaee, Salhah Hamed;
Ahmad, Pervaiz;
Orlova, Tatyana;
Nurmuhammedov, Anvar;
Tirth, Vineet;
Algahtani, Ali;
Hadia, N. M. A.

Publication type:

Article

Range‐Separated Density Functionals in Predicting Correct Excitation Energies in Gas and Solvent Continuum: A Benchmark Investigation on a Large Set of Molecules.

Published in:

International Journal of Quantum Chemistry, 2025, v. 125, n. 7, p. 1, doi. 10.1002/qua.70030

By:

Rohman, Satter;
Dutta, Parishna;
Kar, Rahul

Publication type:

Article

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

Published in:

International Journal of Quantum Chemistry, 2025, v. 125, n. 7, p. 1, doi. 10.1002/qua.70029

By:

Mondal, Dibyendu;
Maitra, Rahul

Publication type:

Article

Degree‐Based Hybrid Topological Indices and Entropies of Wavy Zigzag Nanoribbons.

Published in:

International Journal of Quantum Chemistry, 2025, v. 125, n. 7, p. 1, doi. 10.1002/qua.70028

By:

Nagesh, H. M.

Publication type:

Article

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

Published in:

International Journal of Quantum Chemistry, 2025, v. 125, n. 7, p. 1, doi. 10.1002/qua.70026

By:

Xu, Limei;
Li, Wentao

Publication type:

Article

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

Published in:

International Journal of Quantum Chemistry, 2025, v. 125, n. 7, p. 1, doi. 10.1002/qua.70024

By:

Santana‐Carrillo, R.;
Maya‐Franco, D.;
Sun, Guo‐Hua;
Dong, Shi‐Hai

Publication type:

Article

Issue Information.

Published in:: International Journal of Quantum Chemistry, 2025, v. 125, n. 7, p. 1, doi. 10.1002/qua.27399
Publication type:: Article

Works matching IS 00207608 AND DT 2025 AND VI 125 AND IP 7

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

First‐Principles to Explore the Pressure on the Structural, Mechanical, Electronic Structure and Thermodynamic Properties of Nb<sub>2</sub>C.

Theoretical Study of Structures and Spectral Properties of ScSn<sub>n</sub><sup>0/−/2−</sup> (n = 4–17) Nanoalloy Clusters.

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.

Advancements in Machine Learning Predicting Activation and Gibbs Free Energies in Chemical Reactions.

Ab Initio Optimized All‐Atom Force Field for Vapor–Liquid Equilibria Simulation of Trifluoromethanesulfonyl Fluoride.

Unraveling the Sensing Mechanism of Probe BTFMB for H<sub>2</sub>O<sub>2</sub> Detection: A Theoretical Study.

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

Atomic Radii Derived From the Expectation Value r4.

Structural, Electronic and Optical Properties of Altermagnet Bulk MnBr<sub>2</sub>.

Range‐Separated Density Functionals in Predicting Correct Excitation Energies in Gas and Solvent Continuum: A Benchmark Investigation on a Large Set of Molecules.

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

Degree‐Based Hybrid Topological Indices and Entropies of Wavy Zigzag Nanoribbons.

Dynamical Studies of the Si<sup>+</sup> ion Collision With HD Using Time‐Dependent Wave Packet Method.

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

Issue Information.