Works matching IS 00207608 AND DT 2024 AND VI 124 AND IP 7

Results: 8

A computational investigation on the photochemistry of the popular spin‐trap agent N‐tert‐butyl‐α‐phenylnitrone (PBN) and thermal isomerization pathways of its photoproduct oxaziridine.

Published in:

International Journal of Quantum Chemistry, 2024, v. 124, n. 7, p. 1, doi. 10.1002/qua.27369

By:

Nikam, Rajeshwari;
Chattopadhyay, Anjan

Publication type:

Article

First‐principles calculations to investigate structural, electronic, optical, and transport properties of half‐Heusler VFeZ (Z = N and P) compounds.

Published in:

International Journal of Quantum Chemistry, 2024, v. 124, n. 7, p. 1, doi. 10.1002/qua.27368

By:

Muchiri, Perpetua Wanjiru;
Agouri, M.;
Mohamed, Sahar Abdeen;
Abbassi, A.;
Taj, S.;
Manaut, B.;
Dutta, Ashim;
Khan, Junaid;
Mundad, T.;
Bakkour, Youssef;
Al‐Anazy, Murefah mana

Publication type:

Article

Ab initio investigation of potential energy curves of He2, He2+, and extrapolation by the machine learning method.

Published in:

International Journal of Quantum Chemistry, 2024, v. 124, n. 7, p. 1, doi. 10.1002/qua.27367

By:

Xu, Shaofeng;
Lu, Aijiang;
Zhong, Xiaoxia;
Guo, Ying;
Shi, Jianjun

Publication type:

Article

Electrophilic descriptor from third‐order Taylor expansion: The role of hyperhardness.

Published in:

International Journal of Quantum Chemistry, 2024, v. 124, n. 7, p. 1, doi. 10.1002/qua.27366

By:

Figueredo, Said Fernando;
Quintero, María Alejandra

Publication type:

Article

Topological characterizations on hexagonal and rectangular tessellations of antikekulenes and its computed spectral, nuclear magnetic resonance and electron spin resonance characterizations.

Published in:

International Journal of Quantum Chemistry, 2024, v. 124, n. 7, p. 1, doi. 10.1002/qua.27365

By:

Prabhu, S.;
Arulperumjothi, M.;
Manimozhi, V.;
Balasubramanian, Krishnan

Publication type:

Article

Towards universal substituent constants: Parameterizing bond critical point properties with electronegativity descriptors.

Published in:

International Journal of Quantum Chemistry, 2024, v. 124, n. 7, p. 1, doi. 10.1002/qua.27364

By:

Lefrancois‐Gagnon, Kevin;
Mawhinney, Robert

Publication type:

Article

Tailoring the donor moieties in TPA‐based organic dyes for efficient photovoltaic, optical and nonlinear optical response properties.

Published in:

International Journal of Quantum Chemistry, 2024, v. 124, n. 7, p. 1, doi. 10.1002/qua.27362

By:

Bibi, Shamsa;
Imtiaz, Aamna;
Muhammad, Shabbir;
urRehman, Shafiq;
Chaudhry, Aijaz Rasool;
Al‐Sehemi, Abdullah G.;
Alqurashy, Bakhet Ahmad;
Gilani, Mazhar Amjad

Publication type:

Article

Issue Information.

Published in:: International Journal of Quantum Chemistry, 2024, v. 124, n. 7, p. 1, doi. 10.1002/qua.27156
Publication type:: Article