Works matching IS 00207608 AND DT 2021 AND VI 121 AND IP 2

Results: 23

Oriented external electric fields regulating the oxidation reaction of CH4 catalyzed by Mn‐corrolazine.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 2, p. 1, doi. 10.1002/qua.26443

By:

Wang, Xiangqian;
Wang, Haiyan;
Zheng, Lifeng;
Zhu, Chun;
Liang, Jin‐Xia

Publication type:

Article

Structural, elastic, and electronic properties of MgB2C2 under pressure from first‐principles calculations.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 2, p. 1, doi. 10.1002/qua.26442

By:

Liu, Lili;
Wang, Miao;
Hu, Lei;
Wen, Yufeng;
Jiang, Youchang

Publication type:

Article

Accurate prediction of standard enthalpy of formation based on semiempirical quantum chemistry methods with artificial neural network and molecular descriptors.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 2, p. 1, doi. 10.1002/qua.26441

By:

Wan, Zhongyu;
Wang, Quan‐De;
Liang, Jinhu

Publication type:

Article

Understanding the uniqueness of the stepwise [4 + 1] cycloaddition reaction between conjugated nitroalkenes and electrophilic carbene systems with a molecular electron density theory perspective.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 2, p. 1, doi. 10.1002/qua.26440

By:

Kącka‐Zych, Agnieszka

Publication type:

Article

Can doping of transition metal oxide cathode materials increase achievable voltages with multivalent metals?

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 2, p. 1, doi. 10.1002/qua.26439

By:

Koch, Daniel;
Manzhos, Sergei

Publication type:

Article

Computational study on the Rh‐catalyzed CC activation of cyclopropanol to construct diketone or monoketone.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 2, p. 1, doi. 10.1002/qua.26438

By:

Liu, Tao;
Wang, Ping;
Ren, Hong

Publication type:

Article

On the 13C‐NMR chemical shift anisotropy patterns and aromatic character in strained fullerenes: Computational analysis of D6h/D2d‐C36 fullerene.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 2, p. 1, doi. 10.1002/qua.26437

By:

Guajardo‐Maturana, Raul;
Rodríguez‐Kessler, Peter L.;
MacLeod‐Carey, Desmond;
Muñoz‐Castro, Alvaro

Publication type:

Article

Density functional theoretical tailoring of electronic effect through various substituents on calix[4]arene‐crown‐6 for efficient Cs+ ion encapsulation and extraction.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 2, p. 1, doi. 10.1002/qua.26436

By:

Boda, Anil;
Ali, Sk. Musharaf

Publication type:

Article

Theoretical insights into sensing performances of rhodamine‐contained two‐photon fluorescent probes for mercury ion.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 2, p. 1, doi. 10.1002/qua.26435

By:

Leng, Jiancai;
Xin, Juntao;
Zhou, Hong;
Li, Kan;
Hu, Wei;
Zhang, Yujin

Publication type:

Article

The magnetic binary lithium clusters W2Lin (n = 15‐19): A theoretical prediction of "di‐superatomic molecules".

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 2, p. 1, doi. 10.1002/qua.26434

By:

Yan, Lijuan

Publication type:

Article

Analyzing the local basis set superposition error for CO adsorbed on rutile(110).

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 2, p. 1, doi. 10.1002/qua.26428

By:

Dononelli, Wilke;
Klüner, Thorsten

Publication type:

Article

Influence of H2O and NH3 on the reaction of HO2 with NO in troposphere: Theoretical investigation of HNO3 formation pathways.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 2, p. 1, doi. 10.1002/qua.26432

By:

Wang, Rui;
Zhang, Yongqi;
Li, Aizhen;
Wen, Mingjie;
Geng, Zerong;
Geng, Ximei;
Wang, Zhuqing;
Wang, Zhiyin;
Lily, Makroni

Publication type:

Article

Improved photovoltaic performance of phosphonic acid‐based sensitized solar cells via an electron‐withdrawing moiety: A density of functional theory study.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 2, p. 1, doi. 10.1002/qua.26431

By:

Fadili, Driss;
Fahim, Zakaria Mohyi Eddine;
Bouzzine, Si Mohamed;
Hamidi, Mohamed

Publication type:

Article

A density functional theory study on the structure formation of Al(III) carboxylate complexes in aqueous aluminum sols.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 2, p. 1, doi. 10.1002/qua.26430

By:

Li, Chunlan;
Liu, Wensheng;
Wang, Juan;
Yao, Shuwei;
Ma, Yunzhu

Publication type:

Article

Cooperative effects between triel and halogen bonds in complexes of pyridine derivatives: An opposite effect of the nitrogen oxidation on triel and halogen bonds.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 2, p. 1, doi. 10.1002/qua.26429

By:

Wang, Ruijng;
Xiao, Bo;
Li, Wenzuo;
Li, Qingzhong

Publication type:

Article

Theoretical and experimental studies on concerted elimination of 1, 2‐bromochloroethane monocation to C2H4+ and BrCl.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 2, p. 1, doi. 10.1002/qua.26433

By:

Wu, Hua;
An, Mengdi;
Wen, Junqing;
Bai, Lihua;
Li, Dongming;
Liu, Jukun;
Sun, Ruijuan;
He, Wanlin;
Lin, Lin;
Li, Yumei

Publication type:

Article

Structural, electronic, and thermodynamic properties of TiO2/organic clusters: performance of DFTB method with different parameter sets.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 2, p. 1, doi. 10.1002/qua.26427

By:

Naumov, Vladimir S.;
Loginova, Anastasiia S.;
Avdoshin, Alexander A.;
Ignatov, Stanislav K.;
Mayorov, Alexey V.;
Aradi, Bálint;
Frauenheim, Thomas

Publication type:

Article

Effects of rotational degree of freedom on calculations of photoassociation of HeH+ systems.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 2, p. 1, doi. 10.1002/qua.26426

By:

Wang, Bin‐Bin

Publication type:

Article

Normal internal coordinates, force fields, and vibrational study of species derived from antiviral adamantadine.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 2, p. 1, doi. 10.1002/qua.26425

By:

Brandán, Silvia Antonia

Publication type:

Article

Rapid computational evaluation of small‐molecule hydrolase mimics for preorganized H‐bond networks.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 2, p. 1, doi. 10.1002/qua.26423

By:

Öner, Alara;
Çelebi‐Ölçüm, Nihan

Publication type:

Article

The coplanar family of bis(nitrotriazoles) tetrazine and oxides based as energetic compounds.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 2, p. 1, doi. 10.1002/qua.26364

By:

Xu, Jin;
Wu, Jinting;
Jiang, Yuhe;
Zeng, Lian;
Li, Wei;
Huang, Ming;
Li, Hongbo;
Zhang, Jianguo

Publication type:

Article

Issue Information.

Published in:: International Journal of Quantum Chemistry, 2021, v. 121, n. 2, p. 1, doi. 10.1002/qua.26281
Publication type:: Article

Crámer‐Rao complexity of the confined two‐dimensional hydrogen.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 2, p. 1, doi. 10.1002/qua.26424

By:

Estañón, Carlos R.;
Aquino, Norberto;
Puertas‐Centeno, David;
Dehesa, Jesus S.

Publication type:

Article

Works matching IS 00207608 AND DT 2021 AND VI 121 AND IP 2

Oriented external electric fields regulating the oxidation reaction of CH<sub>4</sub> catalyzed by Mn‐corrolazine.

Structural, elastic, and electronic properties of MgB<sub>2</sub>C<sub>2</sub> under pressure from first‐principles calculations.

Accurate prediction of standard enthalpy of formation based on semiempirical quantum chemistry methods with artificial neural network and molecular descriptors.

Understanding the uniqueness of the stepwise [4 + 1] cycloaddition reaction between conjugated nitroalkenes and electrophilic carbene systems with a molecular electron density theory perspective.

Can doping of transition metal oxide cathode materials increase achievable voltages with multivalent metals?

Computational study on the Rh‐catalyzed CC activation of cyclopropanol to construct diketone or monoketone.

On the <sup>13</sup>C‐NMR chemical shift anisotropy patterns and aromatic character in strained fullerenes: Computational analysis of D<sub>6h</sub>/D<sub>2d</sub>‐C<sub>36</sub> fullerene.

Density functional theoretical tailoring of electronic effect through various substituents on calix[4]arene‐crown‐6 for efficient Cs<sup>+</sup> ion encapsulation and extraction.

Theoretical insights into sensing performances of rhodamine‐contained two‐photon fluorescent probes for mercury ion.

The magnetic binary lithium clusters W<sub>2</sub>Li<sub>n</sub> (n = 15‐19): A theoretical prediction of "di‐superatomic molecules".

Analyzing the local basis set superposition error for CO adsorbed on rutile(110).

Influence of H<sub>2</sub>O and NH<sub>3</sub> on the reaction of HO<sub>2</sub> with NO in troposphere: Theoretical investigation of HNO<sub>3</sub> formation pathways.

Improved photovoltaic performance of phosphonic acid‐based sensitized solar cells via an electron‐withdrawing moiety: A density of functional theory study.

A density functional theory study on the structure formation of Al(III) carboxylate complexes in aqueous aluminum sols.

Cooperative effects between triel and halogen bonds in complexes of pyridine derivatives: An opposite effect of the nitrogen oxidation on triel and halogen bonds.

Theoretical and experimental studies on concerted elimination of 1, 2‐bromochloroethane monocation to C<sub>2</sub>H<sub>4</sub><sup>+</sup> and BrCl.

Structural, electronic, and thermodynamic properties of TiO<sub>2</sub>/organic clusters: performance of DFTB method with different parameter sets.

Effects of rotational degree of freedom on calculations of photoassociation of HeH<sup>+</sup> systems.

Normal internal coordinates, force fields, and vibrational study of species derived from antiviral adamantadine.

Rapid computational evaluation of small‐molecule hydrolase mimics for preorganized H‐bond networks.

The coplanar family of bis(nitrotriazoles) tetrazine and oxides based as energetic compounds.

Issue Information.

Crámer‐Rao complexity of the confined two‐dimensional hydrogen.