Works matching IS 00207608 AND DT 2021 AND VI 121 AND IP 16

Results: 10

Minimum atomic parameter basis sets for elements 1–54 in a Hartree–Fock setting.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 16, p. 1, doi. 10.1002/qua.26687

By:

Reinhardt, Peter;
Popov, Ilya;
Tchougréeff, Andrei L.

Publication type:

Article

Short‐range correlation energy of the relativistic homogeneous electron gas.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 16, p. 1, doi. 10.1002/qua.26685

By:

Paquier, Julien;
Toulouse, Julien

Publication type:

Article

Automating the IRC‐Analysis within Eyringpy.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 16, p. 1, doi. 10.1002/qua.26684

By:

Quintal, Alan;
Dzib, Eugenia;
Ortíz‐Chi, Filiberto;
Jaque, Pablo;
Restrepo, Albeiro;
Merino, Gabriel

Publication type:

Article

Effects of 4d transition metals doping on the photocatalytic activities of anatase TiO<sub>2</sub> (101) surface.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 16, p. 1, doi. 10.1002/qua.26683

By:

Ren, Yuehong;
Han, Qingzhen;
Su, Qiaozhi;
Yang, Jie;
Zhao, Yuehong;
Wen, Hao;
Jiang, Zhaotan

Publication type:

Article

Numerical solution of Schrodinger equation for rotating Morse potential using matrix methods with Fourier sine basis and optimization using variational Monte‐Carlo approach.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 16, p. 1, doi. 10.1002/qua.26682

By:

Sharma, Aditi;
Sastri, Oruganti S. K. S.

Publication type:

Article

First‐principles study on the plutonium ions interaction with diamide molecules in acid solutions.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 16, p. 1, doi. 10.1002/qua.26681

By:

Ryzhkov, Mikhail V.;
Enyashin, Andrei N.;
Delley, Bernard

Publication type:

Article

Induced magnetic states upon electron–hole injection at B and N sites of hexagonal boron nitride bilayer: A density functional theory study.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 16, p. 1, doi. 10.1002/qua.26680

By:

Chettri, B.;
Patra, P. K.;
Lalmuanchhana;
Lalhriatzuala;
Verma, Swati;
Rao, B. Keshav;
Verma, Mohan L.;
Thakur, Vishal;
Kumar, Narender;
Hieu, Nguyen N.;
Rai, D. P.

Publication type:

Article

Insight into the semiconducting performance of tetraphenyldipyranylidene derivatives in organic field‐effect transistors.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 16, p. 1, doi. 10.1002/qua.26678

By:

Naserian, Samira;
Izadyar, Mohammad;
Arkan, Foroogh

Publication type:

Article

Cover Image, Volume 121, Issue 16.

Published in:: International Journal of Quantum Chemistry, 2021, v. 121, n. 16, p. 1, doi. 10.1002/qua.26310
Publication type:: Article

Issue Information.

Published in:: International Journal of Quantum Chemistry, 2021, v. 121, n. 16, p. 1, doi. 10.1002/qua.26309
Publication type:: Article