Works matching IS 00207608 AND DT 2022 AND VI 122 AND IP 22

Results: 9

Gas sensing properties of Mg‐doped graphene for H2S, SO2, SOF2, and SO2F2 based on DFT.

Published in:

International Journal of Quantum Chemistry, 2022, v. 122, n. 22, p. 1, doi. 10.1002/qua.26989

By:

Peng, Xiao;
Liu, Dongsheng;
Zhao, Feng;
Tang, Chao

Publication type:

Article

The full‐dimensional potential energy surface of He2H− using fundamental invariant neural network method.

Published in:

International Journal of Quantum Chemistry, 2022, v. 122, n. 22, p. 1, doi. 10.1002/qua.26988

By:

Bai, Yuyao;
Fu, Yan‐Lin;
Wang, Gao‐Ren;
Fu, Bina;
Han, Yong‐Chang

Publication type:

Article

TD‐DFT modeling of electronic spectra of biliverdins in different environments.

Published in:

International Journal of Quantum Chemistry, 2022, v. 122, n. 22, p. 1, doi. 10.1002/qua.26987

By:

Mirón, Gonzalo Díaz;
Estrin, Darío A.;
Bari, Sara Elizabeth;
González Lebrero, Mariano Camilo

Publication type:

Article

Anion complexes of diborane derivatives inserted to benzene.

Published in:

International Journal of Quantum Chemistry, 2022, v. 122, n. 22, p. 1, doi. 10.1002/qua.26986

By:

López‐Sánchez, Rubén;
Oliva‐Enrich, Josep M.;
Alkorta, Ibon;
Elguero, José

Publication type:

Article

Density functional theory model of Li–S electrochemical system with explicit solvation of lithium polysulfides by sulfolane.

Published in:

International Journal of Quantum Chemistry, 2022, v. 122, n. 22, p. 1, doi. 10.1002/qua.26985

By:

Ovchinnikov, Mikhail Yur'evich;
Kuzmina, Elena Vladimirovna;
Karaseva, Elena Vladimirovna;
Khursan, Sergey Leonidovich;
Kolosnitsyn, Vladimir Sergeevich

Publication type:

Article

Potential energy curves, partition functions and line intensities of HF and HCl molecules under the improved Hulburt‐Hirschfelder quantum mechanical anharmonic oscillator model.

Published in:

International Journal of Quantum Chemistry, 2022, v. 122, n. 22, p. 1, doi. 10.1002/qua.26983

By:

Tian, Hongrui;
Fan, Qunchao;
Fan, Zhixiang;
Fu, Jia;
Li, Huidong;
Ma, Jie;
Xie, Feng

Publication type:

Article

A prospectus for thickness dependent electronic properties of two‐dimensional metals using density functional theory calculation.

Published in:

International Journal of Quantum Chemistry, 2022, v. 122, n. 22, p. 1, doi. 10.1002/qua.26982

By:

Sangolkar, Akanksha Ashok;
Agrawal, Rubi;
Pawar, Ravinder

Publication type:

Article

Quantum computational quantification of protein–ligand interactions.

Published in:

International Journal of Quantum Chemistry, 2022, v. 122, n. 22, p. 1, doi. 10.1002/qua.26975

By:

Kirsopp, Josh J. M.;
Di Paola, Cono;
Manrique, David Zsolt;
Krompiec, Michal;
Greene‐Diniz, Gabriel;
Guba, Wolfgang;
Meyder, Agnes;
Wolf, Detlef;
Strahm, Martin;
Muñoz Ramo, David

Publication type:

Article

Issue Information.

Published in:: International Journal of Quantum Chemistry, 2022, v. 122, n. 22, p. 1, doi. 10.1002/qua.26733
Publication type:: Article

Works matching IS 00207608 AND DT 2022 AND VI 122 AND IP 22

Gas sensing properties of Mg‐doped graphene for H<sub>2</sub>S, SO<sub>2</sub>, SOF<sub>2</sub>, and SO<sub>2</sub>F<sub>2</sub> based on DFT.

The full‐dimensional potential energy surface of He<sub>2</sub>H<sup>−</sup> using fundamental invariant neural network method.

TD‐DFT modeling of electronic spectra of biliverdins in different environments.

Anion complexes of diborane derivatives inserted to benzene.

Density functional theory model of Li–S electrochemical system with explicit solvation of lithium polysulfides by sulfolane.

Potential energy curves, partition functions and line intensities of HF and HCl molecules under the improved Hulburt‐Hirschfelder quantum mechanical anharmonic oscillator model.

A prospectus for thickness dependent electronic properties of two‐dimensional metals using density functional theory calculation.

Quantum computational quantification of protein–ligand interactions.

Issue Information.