Works matching IS 00207608 AND DT 2021 AND VI 121 AND IP 20

Results: 12

Superatomic nature of metal encapsulated dodecahedrane: The case of M@C20H20 (M = Li, Na, Mg+).

Published in:: International Journal of Quantum Chemistry, 2021, v. 121, n. 20, p. 1, doi. 10.1002/qua.26774
Publication type:: Article

New implementation of spin‐orbit coupling calculation on multi‐configuration electron correlation theory.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 20, p. 1, doi. 10.1002/qua.26772

By:

Zhou, Qianlong;
Suo, Bingbing

Publication type:

Article

Can metal halides be electron donors in σ‐hole and π‐hole tetrel bonds? Cooperativity with an alkaline‐earth bond.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 20, p. 1, doi. 10.1002/qua.26771

By:

Liu, Na;
Li, Qingzhong

Publication type:

Article

Prediction of double transition metal (Cr1−xZrx)2AlC MAX phases as thermal barrier coatings: Insight from density functional theory.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 20, p. 1, doi. 10.1002/qua.26770

By:

Azzouz‐Rached, Ahmed;
Rached, Habib;
Babu, Majibul Haque;
Hadji, Tariq;
Rached, Djamel

Publication type:

Article

Relativistic corrections of the electric field gradient in dihalogen molecules XY (X, Y = F, Cl, Br, I, At) within the linear response elimination of the small component formalism.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 20, p. 1, doi. 10.1002/qua.26769

By:

Aucar, Juan J.;
Maldonado, Alejandro F.;
Melo, Juan I.

Publication type:

Article

Accelerating optical reporting for conformation of tyrosine kinase inhibitors in solutions.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 20, p. 1, doi. 10.1002/qua.26765

By:

Wang, Feng;
Vasilyev, Vladislav

Publication type:

Article

Molecular frame dipole moment of diatomic molecules within relativistic coupled‐cluster framework: A comparative study of expectation value versus energy derivative approach.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 20, p. 1, doi. 10.1002/qua.26764

By:

Haldar, Soumi;
Talukdar, Kaushik;
Nayak, Malaya K.;
Pal, Sourav

Publication type:

Article

Optical features of ligated semiconducting quantum dots subjected to an electric field.

Published in:: International Journal of Quantum Chemistry, 2021, v. 121, n. 20, p. 1, doi. 10.1002/qua.26763
Publication type:: Article

Fractional paradigms in quantum chemistry.

Published in:: International Journal of Quantum Chemistry, 2021, v. 121, n. 20, p. 1, doi. 10.1002/qua.26762
Publication type:: Article

First principle investigations of long‐range magnetic exchange interactions via polyacene couplers.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 20, p. 1, doi. 10.1002/qua.26756

By:

Kaur, Prabhleen;
Ali, Md. Ehesan

Publication type:

Article

Cover Image, Volume 121, Issue 20.

Published in:: International Journal of Quantum Chemistry, 2021, v. 121, n. 20, p. 1, doi. 10.1002/qua.26318
Publication type:: Article

Issue Information.

Published in:: International Journal of Quantum Chemistry, 2021, v. 121, n. 20, p. 1, doi. 10.1002/qua.26317
Publication type:: Article

Works matching IS 00207608 AND DT 2021 AND VI 121 AND IP 20

Superatomic nature of metal encapsulated dodecahedrane: The case of M@C<sub>20</sub>H<sub>20</sub> (M = Li, Na, Mg<sup>+</sup>).

New implementation of spin‐orbit coupling calculation on multi‐configuration electron correlation theory.

Can metal halides be electron donors in σ‐hole and π‐hole tetrel bonds? Cooperativity with an alkaline‐earth bond.

Prediction of double transition metal (Cr<sub>1−x</sub>Zr<sub>x</sub>)<sub>2</sub>AlC MAX phases as thermal barrier coatings: Insight from density functional theory.

Relativistic corrections of the electric field gradient in dihalogen molecules XY (X, Y = F, Cl, Br, I, At) within the linear response elimination of the small component formalism.

Accelerating optical reporting for conformation of tyrosine kinase inhibitors in solutions.

Molecular frame dipole moment of diatomic molecules within relativistic coupled‐cluster framework: A comparative study of expectation value versus energy derivative approach.

Optical features of ligated semiconducting quantum dots subjected to an electric field.

Fractional paradigms in quantum chemistry.

First principle investigations of long‐range magnetic exchange interactions via polyacene couplers.

Cover Image, Volume 121, Issue 20.

Issue Information.