Works matching IS 00207608 AND DT 2020 AND VI 120 AND IP 23

Results: 16

Issue Information.

Published in:: International Journal of Quantum Chemistry, 2020, v. 120, n. 23, p. 1, doi. 10.1002/qua.26514
Publication type:: Article

Cover Image, Volume 120, Issue 23.

Published in:

International Journal of Quantum Chemistry, 2020, v. 120, n. 23, p. 1, doi. 10.1002/qua.26513

By:

Wang, Feng;
Vasilyev, Vladislav

Publication type:

Article

Atomic structure of Co92−xBxTa8 glassy alloys studied by ab initio molecular dynamics simulations.

Published in:

International Journal of Quantum Chemistry, 2020, v. 120, n. 23, p. 1, doi. 10.1002/qua.26406

By:

Ma, Di;
Zhang, Jing;
Di, Yaxin;
Wang, Jianfeng;
Guan, Shaokang;
Zhang, Tao

Publication type:

Article

Relative information in excited‐state orbital‐free density functional theory.

Published in:

International Journal of Quantum Chemistry, 2020, v. 120, n. 23, p. 1, doi. 10.1002/qua.26405

By:

Nagy, Ágnes

Publication type:

Article

Sensing mechanism elucidation of a chemosensor based on a metal‐organic framework selective to explosive aromatic compounds.

Published in:

International Journal of Quantum Chemistry, 2020, v. 120, n. 23, p. 1, doi. 10.1002/qua.26404

By:

Hidalgo‐Rosa, Yoan;
Treto‐Suárez, Manuel A.;
Schott, Eduardo;
Zarate, Ximena;
Páez‐Hernández, Dayán

Publication type:

Article

GridMol2.0: Implementation and application of linear‐scale quantum mechanics methods and molecular visualization.

Published in:

International Journal of Quantum Chemistry, 2020, v. 120, n. 23, p. 1, doi. 10.1002/qua.26402

By:

Zhang, Baohua;
Ma, Yingjin;
Jin, Xinsheng;
Wang, Ying;
Suo, Bingbing;
He, Xiao;
Jin, Zhong

Publication type:

Article

Theoretical investigation on reverse intersystem crossing from upper triplet to lowest singlet: A "hot exciton" path for blue fluorescent OLEDs.

Published in:

International Journal of Quantum Chemistry, 2020, v. 120, n. 23, p. 1, doi. 10.1002/qua.26399

By:

Liu, Yidan;
Yuan, Yizhong;
Tian, Xiaohui;
Sun, Jinyu

Publication type:

Article

Molecular dynamics study of ferrocene topology under various temperatures.

Published in:

International Journal of Quantum Chemistry, 2020, v. 120, n. 23, p. 1, doi. 10.1002/qua.26398

By:

Wang, Feng;
Vasilyev, Vladislav

Publication type:

Article

Molecular structure determination of solid carbon dioxide phase IV at high pressures and temperatures based on Møller‐Plesset perturbation theory.

Published in:

International Journal of Quantum Chemistry, 2020, v. 120, n. 23, p. 1, doi. 10.1002/qua.26397

By:

Han, Yanqiang;
Liu, Jinyun;
Li, Jinjin

Publication type:

Article

Theoretical reinvestigation of the ozonolysis mechanism of allyl alcohol.

Published in:

International Journal of Quantum Chemistry, 2020, v. 120, n. 23, p. 1, doi. 10.1002/qua.26387

By:

Lei, Xiaoyang;
Wang, Weina;
Wang, Wenliang

Publication type:

Article

DFT and CIS(D) theoretical study on the ground and excited states of pentanitrogen cation.

Published in:

International Journal of Quantum Chemistry, 2020, v. 120, n. 23, p. 1, doi. 10.1002/qua.26393

By:

Mkadmh, Ahmed M.

Publication type:

Article

Assessment of scalar relativistic effects on halogen bonding and σ‐hole properties.

Published in:

International Journal of Quantum Chemistry, 2020, v. 120, n. 23, p. 1, doi. 10.1002/qua.26392

By:

Kolář, Michal H.;
Suchá, Denisa;
Pitoňák, Michal

Publication type:

Article

Effect of ammonia, ammonia‐water, and sulfuric acid on the HO2 + HO2 → H2O2 + 3O2 reaction in troposphere: Competition between stepwise and one‐step mechanisms

Published in:

International Journal of Quantum Chemistry, 2020, v. 120, n. 23, p. 1, doi. 10.1002/qua.26389

By:

Wen, Mingjie;
Cao, Xiru;
Zhang, Yongqi;
Liang, Meng;
Zhang, Tianlei;
Muthiah, Balaganesh;
Zhou, Ke;
Roy, Soumendra K.;
Lily, Makroni

Publication type:

Article

P‐doped g‐C3N4 as an efficient photocatalyst for CO2 conversion into value‐added materials: a joint experimental and theoretical study.

Published in:

International Journal of Quantum Chemistry, 2020, v. 120, n. 23, p. 1, doi. 10.1002/qua.26388

By:

Ranjbakhsh, Elnaz;
Izadyar, Mohammad;
Nakhaeipour, Ali;
Habibi‐Yangjeh, Aziz

Publication type:

Article

Carbonyl oxide chemistry in water cluster: An extended computational study.

Published in:

International Journal of Quantum Chemistry, 2020, v. 120, n. 23, p. 1, doi. 10.1002/qua.26386

By:

Kashyap, Chayanika;
Baruah, Indrani;
Rohman, Shahnaz S.;
Ullah, Sabnam S.;
Kalita, Amlan J.;
Borgohain, Gargi;
Guha, Ankur K.

Publication type:

Article

A multireference configuration interaction study with singles and doubles of some mesoionic rings: reaction and activation free energies for the ring‐opening reaction.

Published in:

International Journal of Quantum Chemistry, 2020, v. 120, n. 23, p. 1, doi. 10.1002/qua.26391

By:

Silva Filho, Antônio João;
Santana, Otávio Luís;
Monte, Elizete Ventura;
Monte, Silmar Andrade

Publication type:

Article

Works matching IS 00207608 AND DT 2020 AND VI 120 AND IP 23

Issue Information.

Cover Image, Volume 120, Issue 23.

Atomic structure of Co<sub>92−x</sub>B<sub>x</sub>Ta<sub>8</sub> glassy alloys studied by ab initio molecular dynamics simulations.

Relative information in excited‐state orbital‐free density functional theory.

Sensing mechanism elucidation of a chemosensor based on a metal‐organic framework selective to explosive aromatic compounds.

GridMol2.0: Implementation and application of linear‐scale quantum mechanics methods and molecular visualization.

Theoretical investigation on reverse intersystem crossing from upper triplet to lowest singlet: A "hot exciton" path for blue fluorescent OLEDs.

Molecular dynamics study of ferrocene topology under various temperatures.

Molecular structure determination of solid carbon dioxide phase IV at high pressures and temperatures based on Møller‐Plesset perturbation theory.

Theoretical reinvestigation of the ozonolysis mechanism of allyl alcohol.

DFT and CIS(D) theoretical study on the ground and excited states of pentanitrogen cation.

Assessment of scalar relativistic effects on halogen bonding and σ‐hole properties.

Effect of ammonia, ammonia‐water, and sulfuric acid on the HO<sub>2</sub> + HO<sub>2</sub> → H<sub>2</sub>O<sub>2</sub> + 3O<sub>2</sub> reaction in troposphere: Competition between stepwise and one‐step mechanisms

P‐doped g‐C<sub>3</sub>N<sub>4</sub> as an efficient photocatalyst for CO<sub>2</sub> conversion into value‐added materials: a joint experimental and theoretical study.

Carbonyl oxide chemistry in water cluster: An extended computational study.

A multireference configuration interaction study with singles and doubles of some mesoionic rings: reaction and activation free energies for the ring‐opening reaction.