Works matching IS 00207608 AND DT 2023 AND VI 123 AND IP 6

Results: 11

DFT study of enhancement in nonlinear optical response of exohedrally and endohedrally alkaline earth metals (Be, Mg, Ca) doped adamanzane.

Published in:

International Journal of Quantum Chemistry, 2023, v. 123, n. 6, p. 1, doi. 10.1002/qua.27060

By:

Rafique, Amina;
Maqbool, Hadia;
Shehzad, Rao Aqil;
Bhatti, Ijaz Ahmad;
Ayub, Khurshid;
Elmushyakhi, Abraham;
Shawky, Ahmed M.;
Iqbal, Javed

Publication type:

Article

Ab – initio study on the stability and electronic property of graphene nanosheets: Applications to batteries.

Published in:

International Journal of Quantum Chemistry, 2023, v. 123, n. 6, p. 1, doi. 10.1002/qua.27059

By:

Paramasivam, Naveena;
Sambandam, Anandan;
Natesan, Baskaran

Publication type:

Article

Study on macroscopic thermodynamic properties of ClO molecule based on the improved Hulburt–Hirschfelder potential energy function.

Published in:

International Journal of Quantum Chemistry, 2023, v. 123, n. 6, p. 1, doi. 10.1002/qua.27053

By:

Fan, Qunchao;
Wen, Lin;
Jian, Jun;
Fan, Zhixiang;
Li, Huidong;
Fu, Jia;
Ma, Jie;
Xie, Feng

Publication type:

Article

Comparative QSAR modeling of 2‐phenylindol derivatives for predicting the anticancer activity using genetic algorithm multiple linear regression and back‐propagation‐artificial neural network techniques.

Published in:

International Journal of Quantum Chemistry, 2023, v. 123, n. 6, p. 1, doi. 10.1002/qua.27057

By:

Bahrami, Samira;
Shafiei, Fatemeh;
Marjani, Azam;
Isfahani, Tahereh Momeni

Publication type:

Article

Modeling interactions between trypanothione and antimony‐oxide clusters.

Published in:

International Journal of Quantum Chemistry, 2023, v. 123, n. 6, p. 1, doi. 10.1002/qua.27056

By:

Rabaâ, Hassan;
Grafov, Andriy;
Sundholm, Dage

Publication type:

Article

A study of two‐dimensional single atom‐supported MXenes as hydrogen evolution reaction catalysts using density functional theory and machine learning.

Published in:

International Journal of Quantum Chemistry, 2023, v. 123, n. 6, p. 1, doi. 10.1002/qua.27055

By:

Liang, Hongxing;
Liu, Peng‐Fei;
Xu, Min;
Li, Haotong;
Asselin, Edouard

Publication type:

Article

Interference in photo‐detachment of triatomic negative ion near a hard reflecting surface.

Published in:

International Journal of Quantum Chemistry, 2023, v. 123, n. 6, p. 1, doi. 10.1002/qua.27054

By:

Khan, Farooq;
Rehman, Habib U.;
Asif, Syed M.;
Khan, Muhammad Abbas;
Khan, Muhammad Aslam

Publication type:

Article

A computational study of Mg<sub>m</sub>H<sub>n</sub> nanoclusters with n:m ≥ 2:1 for efficient hydrogen storage.

Published in:

International Journal of Quantum Chemistry, 2023, v. 123, n. 6, p. 1, doi. 10.1002/qua.27058

By:

Shi, Dongjie;
Ni, Youxuan;
Li, Geng;
Yan, Zhenhua;
Zhao, Qing;
Xie, Weiwei;
Meng, Xiangfei;
Chen, Jun

Publication type:

Article

Density functional theory study of the enhancement of quantum capacitance of graphene by phosphorous doping.

Published in:

International Journal of Quantum Chemistry, 2023, v. 123, n. 6, p. 1, doi. 10.1002/qua.27052

By:

Rani, Babita;
Bubanja, Vladimir;
Jindal, Vijay K.

Publication type:

Article

Quantum information of the modified Mobius squared plus Eckart potential.

Published in:

International Journal of Quantum Chemistry, 2023, v. 123, n. 6, p. 1, doi. 10.1002/qua.27050

By:

Njoku, Ifeanyi J.;
Onyeocha, Emeka;
Onyenegecha, Chibueze P.;
Onuoha, Modestus;
Egeonu, Eugene K.;
Nwaokafor, Placid

Publication type:

Article

Issue Information.

Published in:: International Journal of Quantum Chemistry, 2023, v. 123, n. 6, p. 1, doi. 10.1002/qua.26931
Publication type:: Article