Works matching IS 00207608 AND DT 2021 AND VI 121 AND IP 23

Results: 11

Experimental and ReaxFF‐based molecular dynamics studies of the reaction of oxygen with DR‐2 as a low global warming potential working fluid.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 23, p. 1, doi. 10.1002/qua.26806

By:

Tao, Neng;
Cheng, Yuan;
Lu, Song;
Xing, Haoran;
Shahid, Muhammad Usman;
Lo, Siuming;
Zhang, Heping

Publication type:

Article

Nakatsuji's theorem of the necessary and sufficient conditions of the wave function revisited.

Published in:: International Journal of Quantum Chemistry, 2021, v. 121, n. 23, p. 1, doi. 10.1002/qua.26805
Publication type:: Article

Density functional theory calculation of the Renner–Teller effect in NCO: Preliminary assessment of exact exchange energy on the accuracy of the X2Π Renner coefficient.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 23, p. 1, doi. 10.1002/qua.26804

By:

Kashinski, David O.;
Radziewicz, Tyler J.;
Suarez, Matthew G.;
Stephens, Constantine C.;
Byrd, Edward F. C.

Publication type:

Article

Potential energy surface and band gap landscape of molybdenum and titanium disulfides.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 23, p. 1, doi. 10.1002/qua.26803

By:

Ryzhikov, Maxim R.;
Kozlova, Svetlana G.

Publication type:

Article

Structural stability and thermodynamic properties of (Y2O3)n (n = 1–15) clusters based on density functional theory.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 23, p. 1, doi. 10.1002/qua.26802

By:

Jiang, Xin;
Zhang, Zhenming;
Luo, Diqiang;
You, Jinglin;
Lai, Chaobin

Publication type:

Article

CORRIGENDUM.

Published in:: International Journal of Quantum Chemistry, 2021, v. 121, n. 23, p. 1, doi. 10.1002/qua.26801
Publication type:: Article

Application of two‐dimensional sandwich structure supported Pt single‐atom catalysts in photocatalytic hydrogen evolution: A first‐principles study.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 23, p. 1, doi. 10.1002/qua.26800

By:

Dong, Shizhi;
Li, Yanshuai;
Zhu, Bingshuai;
Li, Ruichuan;
Shang, Wenlong;
Chen, Linghui;
Zhang, Jinyu;
Zhao, Zhilong;
Guo, Lin

Publication type:

Article

On assessing functional errors in density functional theory using atomisation energies and electric field gradients.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 23, p. 1, doi. 10.1002/qua.26799

By:

Littlefair, Josh D.;
Cole, Daniel J.;
Penfold, Thomas J.

Publication type:

Article

Geometric properties of chemical graphs.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 23, p. 1, doi. 10.1002/qua.26798

By:

Rada, Juan;
Rodríguez, José M.;
Sigarreta, José M.

Publication type:

Article

Cover Image, Volume 121, Issue 23.

Published in:: International Journal of Quantum Chemistry, 2021, v. 121, n. 23, p. 1, doi. 10.1002/qua.26324
Publication type:: Article

Issue Information.

Published in:: International Journal of Quantum Chemistry, 2021, v. 121, n. 23, p. 1, doi. 10.1002/qua.26323
Publication type:: Article