Works matching IS 01928651 AND DT 2024 AND VI 45 AND IP 30

Results: 8

First principles insight into the study of the structural, stability, and optoelectronic properties of alkali‐based single halide perovskite ZSnCl3 (Z = Na/K) materials for photovoltaic applications.

Published in:

Journal of Computational Chemistry, 2024, v. 45, n. 30, p. 2574, doi. 10.1002/jcc.27465

By:

Geleta, Tesfaye Abebe;
Behera, Debidatta;
Bouri, Nabil;
Rivera, Victor José Ramirez;
Gonzalo, Fredy Mamani

Publication type:

Article

Comparative study of the photocatalytic activity of g‐C3N4/MN4 (M = Mn, Fe, Co) for water splitting reaction: A theoretical study.

Published in:

Journal of Computational Chemistry, 2024, v. 45, n. 30, p. 2518, doi. 10.1002/jcc.27464

By:

V. N, Dhilshada.;
Sen, Sabyasachi;
Chattopadhyaya, Mausumi

Publication type:

Article

An improved DIIS method using a versatile residual matrix to accelerate SCF starting from a crude guess.

Published in:

Journal of Computational Chemistry, 2024, v. 45, n. 30, p. 2539, doi. 10.1002/jcc.27463

By:

Hu, Linping;
Sarwono, Yanoar Pribadi;
Ding, Yonglong;
He, Fang;
Zhang, Rui‐Qin

Publication type:

Article

Electronic structure of the strongly correlated electron system plutonium hexaboride: A study from single‐particle approximations and many‐body calculations.

Published in:

Journal of Computational Chemistry, 2024, v. 45, n. 30, p. 2587, doi. 10.1002/jcc.27457

By:

Li, Ru‐song;
Qu, Xin;
Wang, Jin‐tao;
Wang, Fei;
Xie, Zheng

Publication type:

Article

Ab initio exploration of low‐lying electronic states of linear and bent MNX+ (M = Ca, Sr, Ba, Ra; X = O, S, Se, Te, Po) and their origins.

Published in:

Journal of Computational Chemistry, 2024, v. 45, n. 30, p. 2530, doi. 10.1002/jcc.27456

By:

Ariyarathna, Isuru R.

Publication type:

Article

MARVEL analysis of high‐resolution rovibrational spectra of 16O12C18O.

Published in:

Journal of Computational Chemistry, 2024, v. 45, n. 30, p. 2558, doi. 10.1002/jcc.27453

By:

Alatoom, Dunia;
Ibrahim, Mohammad Taha I.;
Furtenbacher, Tibor;
Császár, Attila G.;
Alghizzawi, M.;
Yurchenko, Sergei N.;
Azzam, Ala'a A. A.;
Tennyson, Jonathan

Publication type:

Article

Three‐dimensional representation of the pure electric‐dipole and the mixed first hyperpolarizabilities: The modified unit sphere representation.

Published in:

Journal of Computational Chemistry, 2024, v. 45, n. 30, p. 2547, doi. 10.1002/jcc.27446

By:

Bonvicini, Andrea;
Champagne, Benoît

Publication type:

Article

Issue Information.

Published in:: Journal of Computational Chemistry, 2024, v. 45, n. 30, p. 2513, doi. 10.1002/jcc.27163
Publication type:: Article

Works matching IS 01928651 AND DT 2024 AND VI 45 AND IP 30

First principles insight into the study of the structural, stability, and optoelectronic properties of alkali‐based single halide perovskite ZSnCl<sub>3</sub> (Z = Na/K) materials for photovoltaic applications.

Comparative study of the photocatalytic activity of g‐C<sub>3</sub>N<sub>4</sub>/MN<sub>4</sub> (M = Mn, Fe, Co) for water splitting reaction: A theoretical study.

An improved DIIS method using a versatile residual matrix to accelerate SCF starting from a crude guess.

Electronic structure of the strongly correlated electron system plutonium hexaboride: A study from single‐particle approximations and many‐body calculations.

Ab initio exploration of low‐lying electronic states of linear and bent MNX<sup>+</sup> (M = Ca, Sr, Ba, Ra; X = O, S, Se, Te, Po) and their origins.

MARVEL analysis of high‐resolution rovibrational spectra of <sup>16</sup>O<sup>12</sup>C<sup>18</sup>O.

Three‐dimensional representation of the pure electric‐dipole and the mixed first hyperpolarizabilities: The modified unit sphere representation.

Issue Information.