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.