Works matching IS 00207608 AND DT 2023 AND VI 123 AND IP 21

Results: 11

Effect of geometrical and electronic alteration on the n → π* vertical excitation energy and thermodynamic stability of locked azobenzene (LAB) with protein confinement.

Published in:

International Journal of Quantum Chemistry, 2023, v. 123, n. 21, p. 1, doi. 10.1002/qua.27215

By:

Cholasseri, Rinsha;
Parameswaran, Pattiyil

Publication type:

Article

Mixed 5f configuration in americium trichloride: Dynamical mean‐field theory combined with density functional theory study.

Published in:

International Journal of Quantum Chemistry, 2023, v. 123, n. 21, p. 1, doi. 10.1002/qua.27213

By:

Li, Ru‐song;
He, Yu‐song;
Wang, Jin‐tao;
Liu, Zhi‐yong;
Wang, Yuan‐ming;
Cao, Ze‐lin;
Xie, Zheng

Publication type:

Article

Mechanical, electronic, and optoelectronic properties of RE3+MoN3 (RE3+ = La, Ce, Nd, Pr, Sm) perovskites.

Published in:

International Journal of Quantum Chemistry, 2023, v. 123, n. 21, p. 1, doi. 10.1002/qua.27209

By:

Sohail, Amir;
Muhammad, Raz;
Khesro, Amir;
Somaily, Hamoud H.;
Shafiullah, Muhammad;
Haq, Saeed Ul;
Laref, Amel;
Faizan, Muhammad;
Song, Kaixin;
Wang, Dawei

Publication type:

Article

Organic light‐emitting diode behaviors of some synthesized platinum(II)‐based complexes.

Published in:

International Journal of Quantum Chemistry, 2023, v. 123, n. 21, p. 1, doi. 10.1002/qua.27208

By:

Üngördü, Ayhan

Publication type:

Article

On topological indices and entropies of diamond structure.

Published in:

International Journal of Quantum Chemistry, 2023, v. 123, n. 21, p. 1, doi. 10.1002/qua.27207

By:

Ishfaq, Faiza;
Nadeem, Muhammad Faisal;
El‐Bahy, Zeinhom M.

Publication type:

Article

Insights into the growth law, electronic properties and spectra of Fenλ (n = 3–18; λ = 0, ±1) clusters.

Published in:

International Journal of Quantum Chemistry, 2023, v. 123, n. 21, p. 1, doi. 10.1002/qua.27206

By:

Liu, Jing‐Ru;
Die, Dong;
Kuang, Xiao‐Yu

Publication type:

Article

Computational study of van der Waals interaction at the sub‐nanometer scale and its influence on the molecular behavior under confinement conditions in graphene‐2D h‐BN heterostructure.

Published in:

International Journal of Quantum Chemistry, 2023, v. 123, n. 21, p. 1, doi. 10.1002/qua.27205

By:

Iyakutti, Kombiah;
Surya, V. J.;
Lakshmi, Iyakutti;
Rajeswarapalanichamy, R.;
Kawazoe, Y.

Publication type:

Article

Multinuclear Pd(II) oligomeric nanohoop complexes with 2,2′‐bipyridyl‐embedded cycloparaphenylenes ligands exhibiting ultrahigh third‐order nonlinear optical performance.

Published in:

International Journal of Quantum Chemistry, 2023, v. 123, n. 21, p. 1, doi. 10.1002/qua.27202

By:

Zhang, Yuan;
Qiu, Yong‐Qing;
Zhao, Yuan‐Yuan;
Lv, Xiao‐Shu;
Li, Shang‐Qi;
An, Chang‐Wei

Publication type:

Article

A DFT and Mössbauer spectroscopy investigation of spin‐crossover iron(II) complexes with 2,6‐bis(1H‐imidazol‐2‐yl)pyridines.

Published in:

International Journal of Quantum Chemistry, 2023, v. 123, n. 21, p. 1, doi. 10.1002/qua.27201

By:

Kozlova, Svetlana G.;
Petrov, Sergey A.;
Tikhonov, Alexsei Ya.;
Lavrenova, Lyudmila G.

Publication type:

Article

Philicity scales using molecular quantum similarity and chemical reactivity indices within density functional theory.

Published in:

International Journal of Quantum Chemistry, 2023, v. 123, n. 21, p. 1, doi. 10.1002/qua.27200

By:

Morales‐Bayuelo, Alejandro

Publication type:

Article

Issue Information.

Published in:: International Journal of Quantum Chemistry, 2023, v. 123, n. 21, p. 1, doi. 10.1002/qua.26946
Publication type:: Article