Works matching IS 00207608 AND DT 2021 AND VI 121 AND IP 6

Results: 27

On the first two extremum Zagreb indices and coindices of chemical trees.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 6, p. 1, doi. 10.1002/qua.26547

By:

Du, Zhibin;
Ali, Akbar;
Rafee, Rabbia;
Raza, Zahid;
Jamil, Muhammad Kamran

Publication type:

Article

The visualization of the angular probability distribution for the angular Teukolsky equation with m ≠ 0.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 6, p. 1, doi. 10.1002/qua.26546

By:

Chen, Chang‐Yuan;
Sun, Dong‐Sheng;
Sun, Guo‐Hua;
Wang, Xiao‐Hua;
You, Yuan;
Dong, Shi‐Hai

Publication type:

Article

Promoting effect of PdZn alloy for selective hydrogenation of 5‐hydroxylmethylfurfural: An experimental and density functional theory study.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 6, p. 1, doi. 10.1002/qua.26545

By:

Liu, Chengwei;
Shi, Yun;
Shang, Yaning;
Wang, Xin;
Liu, Dan;
Mamba, Bhekie B.;
Kuvarega, Alex T.;
Gui, Jianzhou

Publication type:

Article

Partitioning of the interaction‐induced polarizability of molecules in helium environments.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 6, p. 1, doi. 10.1002/qua.26544

By:

Chołuj, Marta;
Błasiak, Bartosz;
Bartkowiak, Wojciech

Publication type:

Article

Fisher information of a vector potential for time‐dependent Feinberg–Horodecki equation.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 6, p. 1, doi. 10.1002/qua.26543

By:

Onate, Clement A.;
Onyeaju, Michael C.

Publication type:

Article

Investigation on a series of 3‐nitro‐1,2,4‐triazol‐5‐one based energetic derivatives: Molecular design and screening.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 6, p. 1, doi. 10.1002/qua.26542

By:

Jin, Xinghui;
Xiao, Menghui;
Liu, Luhao;
Zhou, Jianhua;
Hu, Bingcheng

Publication type:

Article

Mechanistic insight into ligand‐promoted C–H alkenylation of arenes with alkynes: A computational study.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 6, p. 1, doi. 10.1002/qua.26541

By:

Wu, Weirong;
Hou, Hua;
Yang, Yan;
Li, Tingzhen

Publication type:

Article

Robustness in ferromagnetic phase stability, half‐metallic behavior and transport properties of cobalt‐based full‐Heuslers compounds: A first principles approach.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 6, p. 1, doi. 10.1002/qua.26538

By:

Sofi, Shakeel Ahmad;
Gupta, Dinesh C.

Publication type:

Article

The electronic states and vibronic absorption spectrum of berberine in aqueous solution.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 6, p. 1, doi. 10.1002/qua.26537

By:

Kostjukova, Lyudmila O.;
Kostjukov, Victor V.

Publication type:

Article

Extremal values of vertex‐degree‐based topological indices of coronoid systems.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 6, p. 1, doi. 10.1002/qua.26536

By:

Cruz, Roberto;
Santamaría‐Galvis, Andrés David;
Rada, Juan

Publication type:

Article

First‐principles investigations on the synergistic effect of N‐dopant and lattice‐strain for CO2 reduction to CO on graphene.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 6, p. 1, doi. 10.1002/qua.26535

By:

Lu, Ruihu;
Xia, Lixue;
Wang, Huan;
Zhao, Yan

Publication type:

Article

Supramolecular complexes with insertion‐enhanced polarity and tuned IR spectra.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 6, p. 1, doi. 10.1002/qua.26534

By:

Sullivan, Mason;
Naumkin, Fedor Y.

Publication type:

Article

An algorithm to correct for the CASSCF active space in multiscale QM/MM calculations based on geometry ensembles.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 6, p. 1, doi. 10.1002/qua.26533

By:

Cárdenas, Gustavo;
Nogueira, Juan J.

Publication type:

Article

Density functional theory computational study of [M∙Pro‐H]+ (M = Pb, Ba, or Pt) complexes in the gas phase.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 6, p. 1, doi. 10.1002/qua.26532

By:

Shin, Joong‐Won

Publication type:

Article

Theoretical studies on how to tune the π‐hole pnicogen bonds by substitution and cooperative effects.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 6, p. 1, doi. 10.1002/qua.26531

By:

Zhang, Lijuan;
Li, Dazhi

Publication type:

Article

General cut method for computing Szeged‐like topological indices with applications to molecular graphs.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 6, p. 1, doi. 10.1002/qua.26530

By:

Brezovnik, Simon;
Tratnik, Niko

Publication type:

Article

The information theory of the helium atom in screened Coulomb potentials.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 6, p. 1, doi. 10.1002/qua.26529

By:

Martínez‐Flores, César

Publication type:

Article

Li‐decorated Al2C monolayer as a potential template for hydrogen storage: A first‐principles perspective.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 6, p. 1, doi. 10.1002/qua.26528

By:

Rahimi, Rezvan;
Solimannejad, Mohammad

Publication type:

Article

Fatigue and fatigue resistance in S1 excited state diarylethenes in electric fields.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 6, p. 1, doi. 10.1002/qua.26527

By:

Nie, Xing;
Yang, Yong;
Xu, Tianlv;
Kirk, Steven R.;
Jenkins, Samantha

Publication type:

Article

Unusual substituent effects in the Tr···Te triel bond.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 6, p. 1, doi. 10.1002/qua.26526

By:

Wang, Ruijing;
Luo, Canlin;
Li, Qingzhong;
Scheiner, Steve

Publication type:

Article

Parameterization and validation of a new force field for Pt(II) complexes of 2‐(4′‐amino‐2′‐hydroxyphenyl)benzothiazole.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 6, p. 1, doi. 10.1002/qua.26525

By:

Pereira, Ander Francisco;
Prandi, Ingrid Guarnetti;
Ramalho, Teodorico Castro

Publication type:

Article

Enhancement of air stability and photovoltaic performance in organic solar cells by structural modulation of bis‐amide‐based donor‐acceptor copolymers: A computational insight.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 6, p. 1, doi. 10.1002/qua.26524

By:

Bhattacharya, Labanya;
Sharma, Sagar;
Sahu, Sridhar

Publication type:

Article

Bypassing the multireference character of singlet molecular oxygen, part 1:1,4‐cyclo‐addition.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 6, p. 1, doi. 10.1002/qua.26523

By:

Jespersen, Malte F.;
Jørgensen, Solvejg;
Johnson, Matthew S.;
Mikkelsen, Kurt V.

Publication type:

Article

Theoretical investigation of aromaticity and charge transfer in emission process of triarylmethyl radicals as OLED materials.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 6, p. 1, doi. 10.1002/qua.26522

By:

Sang, Shenglong;
Chen, Fei;
Zhang, Cong

Publication type:

Article

Subfemtosecond charge dynamics in vertically stacked bilayer silicene.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 6, p. 1, doi. 10.1002/qua.26521

By:

Mokkath, Junais Habeeb

Publication type:

Article

Cover Image, Volume 121, Issue 6.

Published in:: International Journal of Quantum Chemistry, 2021, v. 121, n. 6, p. 1, doi. 10.1002/qua.26290
Publication type:: Article

Issue Information.

Published in:: International Journal of Quantum Chemistry, 2021, v. 121, n. 6, p. 1, doi. 10.1002/qua.26289
Publication type:: Article

Works matching IS 00207608 AND DT 2021 AND VI 121 AND IP 6

On the first two extremum Zagreb indices and coindices of chemical trees.

The visualization of the angular probability distribution for the angular Teukolsky equation with m ≠ 0.

Promoting effect of PdZn alloy for selective hydrogenation of 5‐hydroxylmethylfurfural: An experimental and density functional theory study.

Partitioning of the interaction‐induced polarizability of molecules in helium environments.

Fisher information of a vector potential for time‐dependent Feinberg–Horodecki equation.

Investigation on a series of 3‐nitro‐1,2,4‐triazol‐5‐one based energetic derivatives: Molecular design and screening.

Mechanistic insight into ligand‐promoted C–H alkenylation of arenes with alkynes: A computational study.

Robustness in ferromagnetic phase stability, half‐metallic behavior and transport properties of cobalt‐based full‐Heuslers compounds: A first principles approach.

The electronic states and vibronic absorption spectrum of berberine in aqueous solution.

Extremal values of vertex‐degree‐based topological indices of coronoid systems.

First‐principles investigations on the synergistic effect of N‐dopant and lattice‐strain for CO<sub>2</sub> reduction to CO on graphene.

Supramolecular complexes with insertion‐enhanced polarity and tuned IR spectra.

An algorithm to correct for the CASSCF active space in multiscale QM/MM calculations based on geometry ensembles.

Density functional theory computational study of [M∙Pro‐H]<sup>+</sup> (M = Pb, Ba, or Pt) complexes in the gas phase.

Theoretical studies on how to tune the π‐hole pnicogen bonds by substitution and cooperative effects.

General cut method for computing Szeged‐like topological indices with applications to molecular graphs.

The information theory of the helium atom in screened Coulomb potentials.

Li‐decorated Al<sub>2</sub>C monolayer as a potential template for hydrogen storage: A first‐principles perspective.

Fatigue and fatigue resistance in S<sub>1</sub> excited state diarylethenes in electric fields.

Unusual substituent effects in the Tr···Te triel bond.

Parameterization and validation of a new force field for Pt(II) complexes of 2‐(4′‐amino‐2′‐hydroxyphenyl)benzothiazole.

Enhancement of air stability and photovoltaic performance in organic solar cells by structural modulation of bis‐amide‐based donor‐acceptor copolymers: A computational insight.

Bypassing the multireference character of singlet molecular oxygen, part 1:1,4‐cyclo‐addition.

Theoretical investigation of aromaticity and charge transfer in emission process of triarylmethyl radicals as OLED materials.

Subfemtosecond charge dynamics in vertically stacked bilayer silicene.

Cover Image, Volume 121, Issue 6.

Issue Information.