Works matching IS 00207608 AND DT 2023 AND VI 123 AND IP 5

Results: 12

DFT + U calculations of structural, magnetic, and electrochemical properties and Na+ diffusion barrier in the O3‐phase of NaTm0.5Ni0.5O2 (Tm = Ti, Mn)

Published in:

International Journal of Quantum Chemistry, 2023, v. 123, n. 5, p. 1, doi. 10.1002/qua.27044

By:

Kumar, Rahul;
Chatterjee, Abhijit

Publication type:

Article

Few electron systems confined in Gaussian potential wells and connection to Hooke atoms.

Published in:

International Journal of Quantum Chemistry, 2023, v. 123, n. 5, p. 1, doi. 10.1002/qua.27043

By:

Telleria‐Allika, Xabier;
Mercero, Jose M.;
Ugalde, Jesus M.;
Lopez, Xabier;
Matxain, Jon M.

Publication type:

Article

Cellmetry: A first‐principle pKa determination by plane‐wave functions.

Published in:

International Journal of Quantum Chemistry, 2023, v. 123, n. 5, p. 1, doi. 10.1002/qua.27042

By:

Purgel, Mihály;
Schuur, Jan Heinrich

Publication type:

Article

Quantum Monte Carlo: Reduction of time‐step error with the wave function correction method.

Published in:

International Journal of Quantum Chemistry, 2023, v. 123, n. 5, p. 1, doi. 10.1002/qua.27041

By:

Kim, Hae‐Won;
Anderson, James B.

Publication type:

Article

Isobaric molar heat capacity model for the improved Tietz potential.

Published in:

International Journal of Quantum Chemistry, 2023, v. 123, n. 5, p. 1, doi. 10.1002/qua.27040

By:

Eyube, Edwin S.;
Notani, Paul P.;
Dlama, Yabwa;
Omugbe, Ekwevugbe;
Onate, Clement A.;
Okon, Ituen B.;
Nyam, George G.;
Jabil, Yakubu Y.;
Izam, Musa M.

Publication type:

Article

Chemical mechanism and atmospheric degradation of C4F9N initiated by OH radical: Ab initio kinetic exploration.

Published in:

International Journal of Quantum Chemistry, 2023, v. 123, n. 5, p. 1, doi. 10.1002/qua.27049

By:

Zhao, Jun;
Wang, Yongjin;
Zhou, Biao;
Bian, Huiting

Publication type:

Article

Structural, electronic, and nonlinear optical properties of small silver clusters doped graphyne and pyrazine‐modified graphyne: A computational and comparative study.

Published in:

International Journal of Quantum Chemistry, 2023, v. 123, n. 5, p. 1, doi. 10.1002/qua.27048

By:

Hou, Na;
Fang, Xiao‐Hui;
Liu, Ting‐Ting

Publication type:

Article

Molecular stacking pattern effects in heterojunction of D18:Y6 organic solar cell.

Published in:

International Journal of Quantum Chemistry, 2023, v. 123, n. 5, p. 1, doi. 10.1002/qua.27047

By:

Zhao, Miao;
Zhang, Cai‐Rong;
Zhang, Mei‐Ling;
Liu, Xiao‐Meng;
Gong, Ji‐Jun;
Liu, Zi‐Jiang;
Chen, Yu‐Hong;
Chen, Hong‐Shan

Publication type:

Article

Quantum chemical modeling of electron‐deficient hollow TlkPb12–k and TlkBi20–k shells and related endohedral complexes (k = 1; 2).

Published in:

International Journal of Quantum Chemistry, 2023, v. 123, n. 5, p. 1, doi. 10.1002/qua.27046

By:

Semenov, Sergey G.;
Bedrina, Marina E.;
Klemeshev, Vladimir A.;
Titov, Anatoly V.

Publication type:

Article

A recursive formulation of one‐electron coupling coefficients for spin‐adapted configuration interaction calculations featuring many unpaired electrons.

Published in:

International Journal of Quantum Chemistry, 2023, v. 123, n. 5, p. 1, doi. 10.1002/qua.27045

By:

Ugandi, Mihkel;
Roemelt, Michael

Publication type:

Article

Open‐circuit voltage loss and dielectric constants as new descriptors in machine learning study on organic photovoltaics.

Published in:

International Journal of Quantum Chemistry, 2023, v. 123, n. 5, p. 1, doi. 10.1002/qua.27039

By:

Yang, Bing;
Zhang, Cai‐Rong;
Wang, Yu;
Zhao, Miao;
Yu, Hai‐Yuan;
Liu, Zi‐Jiang;
Liu, Xiao‐Meng;
Chen, Yu‐Hong;
Wu, You‐Zhi;
Chen, Hong‐Shan

Publication type:

Article

Issue Information.

Published in:: International Journal of Quantum Chemistry, 2023, v. 123, n. 5, p. 1, doi. 10.1002/qua.26930
Publication type:: Article

Works matching IS 00207608 AND DT 2023 AND VI 123 AND IP 5

DFT + U calculations of structural, magnetic, and electrochemical properties and Na<sup>+</sup> diffusion barrier in the O3‐phase of NaTm<sub>0</sub><sub>.</sub><sub>5</sub>Ni<sub>0</sub><sub>.</sub><sub>5</sub>O<sub>2</sub> (Tm = Ti, Mn)

Few electron systems confined in Gaussian potential wells and connection to Hooke atoms.

Cellmetry: A first‐principle pK<sub>a</sub> determination by plane‐wave functions.

Quantum Monte Carlo: Reduction of time‐step error with the wave function correction method.

Isobaric molar heat capacity model for the improved Tietz potential.

Chemical mechanism and atmospheric degradation of C<sub>4</sub>F<sub>9</sub>N initiated by OH radical: Ab initio kinetic exploration.

Structural, electronic, and nonlinear optical properties of small silver clusters doped graphyne and pyrazine‐modified graphyne: A computational and comparative study.

Molecular stacking pattern effects in heterojunction of D18:Y6 organic solar cell.

Quantum chemical modeling of electron‐deficient hollow Tl<sub>k</sub>Pb<sub>12–k</sub> and Tl<sub>k</sub>Bi<sub>20–k</sub> shells and related endohedral complexes (k = 1; 2).

A recursive formulation of one‐electron coupling coefficients for spin‐adapted configuration interaction calculations featuring many unpaired electrons.

Open‐circuit voltage loss and dielectric constants as new descriptors in machine learning study on organic photovoltaics.

Issue Information.