Works matching IS 00207608 AND DT 2022 AND VI 122 AND IP 24

Results: 7

Pressure prediction of phase stability, anisotropic elasticity, and thermodynamic properties of Ti2AC (A = Cd, In) ternary compound.

Published in:

International Journal of Quantum Chemistry, 2022, v. 122, n. 24, p. 1, doi. 10.1002/qua.27004

By:

Wei, Sikang;
Xu, Yang;
Han, Zhaohui;
Xu, Lei

Publication type:

Article

QSPR models to predict quantum chemical properties of imidazole derivatives using genetic algorithm–multiple linear regression and back‐propagation–artificial neural network.

Published in:

International Journal of Quantum Chemistry, 2022, v. 122, n. 24, p. 1, doi. 10.1002/qua.27003

By:

Moshayedi, Shiva;
Shafiei, Fatemeh;
Momeni Isfahani, Tahereh

Publication type:

Article

Geometric evolution, electronic structure, and vibrational properties of ScGen− (n = 6–17) anion clusters: A DFT insight.

Published in:

International Journal of Quantum Chemistry, 2022, v. 122, n. 24, p. 1, doi. 10.1002/qua.27002

By:

Wang, Haibo;
Yang, Jucai;
Lin, Lin

Publication type:

Article

Qubit unitary coupled cluster with generalized single and paired double excitations ansatz for variational quantum eigensolver.

Published in:

International Journal of Quantum Chemistry, 2022, v. 122, n. 24, p. 1, doi. 10.1002/qua.27001

By:

Xie, Qing‐Xing;
Zhang, Wen‐gang;
Xu, Xu‐Sheng;
Liu, Sheng;
Zhao, Yan

Publication type:

Article

Tuning the photophysical properties of BODIPY dyes used in DSSCs as predicted by double‐hybrid TD‐DFT: The role of the methyl substituents.

Published in:

International Journal of Quantum Chemistry, 2022, v. 122, n. 24, p. 1, doi. 10.1002/qua.27000

By:

Helal, Wissam;
Marashdeh, Ali;
Alkhatib, Qabas;
Qashmar, Hana;
Gharaibeh, Mohammed;
Afaneh, Akef T.

Publication type:

Article

Large half‐metallic band gap in a new series CoRhZrZ (Z = Pb, B, Ga, In, Al, Sn, Si) quaternary Heusler.

Published in:

International Journal of Quantum Chemistry, 2022, v. 122, n. 24, p. 1, doi. 10.1002/qua.26999

By:

Lazizi, Mohamed;
Mohamed, Mahfoud;
Mokhtari, Mohamed;
Dahmane, Fethallah;
Khenata, Rabah;
Zekri, Noureddine

Publication type:

Article

Issue Information.

Published in:: International Journal of Quantum Chemistry, 2022, v. 122, n. 24, p. 1, doi. 10.1002/qua.26736
Publication type:: Article

Works matching IS 00207608 AND DT 2022 AND VI 122 AND IP 24

Pressure prediction of phase stability, anisotropic elasticity, and thermodynamic properties of Ti<sub>2</sub>AC (A = Cd, In) ternary compound.

QSPR models to predict quantum chemical properties of imidazole derivatives using genetic algorithm–multiple linear regression and back‐propagation–artificial neural network.

Geometric evolution, electronic structure, and vibrational properties of ScGe<sub>n</sub><sup>−</sup> (n = 6–17) anion clusters: A DFT insight.

Qubit unitary coupled cluster with generalized single and paired double excitations ansatz for variational quantum eigensolver.

Tuning the photophysical properties of BODIPY dyes used in DSSCs as predicted by double‐hybrid TD‐DFT: The role of the methyl substituents.

Large half‐metallic band gap in a new series CoRhZrZ (Z = Pb, B, Ga, In, Al, Sn, Si) quaternary Heusler.

Issue Information.