Works matching IS 01928651 AND DT 2024 AND VI 45 AND IP 19

Results: 8

Machine‐learning descriptor search on the density of states profile of bimetallic alloy systems and comparison with the d‐band center theory.

Published in:

Journal of Computational Chemistry, 2024, v. 45, n. 19, p. 1682, doi. 10.1002/jcc.27360

By:

Ishikawa, Atsushi

Publication type:

Article

Dichroism of plasmonic chiral nanoalloys by rational design.

Published in:

Journal of Computational Chemistry, 2024, v. 45, n. 19, p. 1657, doi. 10.1002/jcc.27359

By:

D'Antoni, Pierpaolo;
Toffoli, Daniele;
Fronzoni, Giovanna;
Stener, Mauro;
Sementa, Luca;
Fortunelli, Alessandro

Publication type:

Article

Synergistic regulation of chloride anion recognition using a triple‐functional sites receptor with two different cationic effectors.

Published in:

Journal of Computational Chemistry, 2024, v. 45, n. 19, p. 1630, doi. 10.1002/jcc.27357

By:

Yao, Qingqing;
Yuan, Kun;
Li, Mengyang;
Zhao, Yaoxiao;
Liu, Yanzhi;
Zhao, Xiang

Publication type:

Article

Investigating the interplay between charge transfer and CO2 insertion in the adsorption of a NiFe catalyst for CO2 electroreduction on a graphite support through DFT computational approaches.

Published in:

Journal of Computational Chemistry, 2024, v. 45, n. 19, p. 1690, doi. 10.1002/jcc.27355

By:

Arjunan, Subash;
Sims, Joshua M.;
Duboc, Carole;
Maldivi, Pascale;
Milet, Anne

Publication type:

Article

How do spin‐scaled double hybrids designed for excitation energies perform for noncovalent excited‐state interactions? An investigation on aromatic excimer models.

Published in:

Journal of Computational Chemistry, 2024, v. 45, n. 19, p. 1667, doi. 10.1002/jcc.27351

By:

Hancock, Amy C.;
Giudici, Erica;
Goerigk, Lars

Publication type:

Article

Active‐learning for global optimization of Ni‐Ceria nanoparticles: The case of Ce4−xNixO8−x (x = 1, 2, 3).

Published in:

Journal of Computational Chemistry, 2024, v. 45, n. 19, p. 1643, doi. 10.1002/jcc.27346

By:

Barrios Herrera, Lizandra;
Lourenço, Maicon Pierre;
Hostaš, Jiří;
Calaminici, Patrizia;
Köster, Andreas M.;
Tchagang, Alain;
Salahub, Dennis R.

Publication type:

Article

Foreword to the special issue for Elfi Kraka.

Published in:

Journal of Computational Chemistry, 2024, v. 45, n. 19, p. 1642, doi. 10.1002/jcc.27316

By:

Aquino, Adelia;
Lischka, Hans;
Frenking, Gernot

Publication type:

Article

Issue Information.

Published in:: Journal of Computational Chemistry, 2024, v. 45, n. 19, p. 1625, doi. 10.1002/jcc.27152
Publication type:: Article

Works matching IS 01928651 AND DT 2024 AND VI 45 AND IP 19

Machine‐learning descriptor search on the density of states profile of bimetallic alloy systems and comparison with the d‐band center theory.

Dichroism of plasmonic chiral nanoalloys by rational design.

Synergistic regulation of chloride anion recognition using a triple‐functional sites receptor with two different cationic effectors.

Investigating the interplay between charge transfer and CO<sub>2</sub> insertion in the adsorption of a NiFe catalyst for CO<sub>2</sub> electroreduction on a graphite support through DFT computational approaches.

How do spin‐scaled double hybrids designed for excitation energies perform for noncovalent excited‐state interactions? An investigation on aromatic excimer models.

Active‐learning for global optimization of Ni‐Ceria nanoparticles: The case of Ce<sub>4−x</sub>Ni<sub>x</sub>O<sub>8−</sub><sub>x</sub> (x = 1, 2, 3).

Foreword to the special issue for Elfi Kraka.

Issue Information.