Works matching IS 1432881X AND DT 2024 AND VI 143 AND IP 12

Results: 7

First-principles study of the structural, electronic, dielectric, and dynamical properties of gallium nitride in the graphite-like hexagonal P63/mmc phase.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2024, v. 143, n. 12, p. 1, doi. 10.1007/s00214-024-03158-1

By:

Zellagui, Kheireddine;
Khedidji, Mohamed;
Yousfi, Houssyen;
Dekhira, Azeddine;
Ouamerali, Ourida;
Trari, Mohamed

Publication type:

Article

Theoretical investigation of the interactions of trimer structures formed by HNO3 and HBr together with H2O molecules.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2024, v. 143, n. 12, p. 1, doi. 10.1007/s00214-024-03153-6

By:

Maşlakcı, Zafer

Publication type:

Article

Molecular designing and structural tuning of derivatives of 4,7-divinyl-1H-benzo[b]silole for optoelectronic properties using DFT and TD-DFT methods.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2024, v. 143, n. 12, p. 1, doi. 10.1007/s00214-024-03152-7

By:

Ahmed, Reshad Bushra;
Chala, Gudisa Hailu

Publication type:

Article

Tetracyanoethylene Na+/K+ radical anion coordination sites unveiled via electronic and vibrational fingerprints.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2024, v. 143, n. 12, p. 1, doi. 10.1007/s00214-024-03151-8

By:

Coppola, Federico;
Carfora, Raoul;
Cimino, Paola;
Petrone, Alessio;
Rega, Nadia

Publication type:

Article

The atmospheric impact of halogenated cycloalkanes (cyc-CnXs, n = 4, 5 & 6 and X = H, F & Cl) and their reactivity parameter: A theoretical study.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2024, v. 143, n. 12, p. 1, doi. 10.1007/s00214-024-03149-2

By:

Tiwari, Suresh;
Subramanian, Ranga

Publication type:

Article

Elastic properties of TiS2 material at high pressure by a first-principles DFT approach.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2024, v. 143, n. 12, p. 1, doi. 10.1007/s00214-024-03147-4

By:

Guesmi, Ibtissam;
Malki, Siham;
Darhi, Zakariae;
Bouammali, Mohammed Amine;
Challioui, Allal;
EL Farh, Larbi

Publication type:

Article

A non-catalytic oxidative desulfurization of thiophene and benzothiophene by peroxyacetic acid oxidant.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2024, v. 143, n. 12, p. 1, doi. 10.1007/s00214-024-03146-5

By:

Yuvarani, S.;
Abiram, A.;
Praveena, G.

Publication type:

Article

Works matching IS 1432881X AND DT 2024 AND VI 143 AND IP 12

First-principles study of the structural, electronic, dielectric, and dynamical properties of gallium nitride in the graphite-like hexagonal P6<sub>3</sub>/mmc phase.

Theoretical investigation of the interactions of trimer structures formed by HNO<sub>3</sub> and HBr together with H<sub>2</sub>O molecules.

Molecular designing and structural tuning of derivatives of 4,7-divinyl-1H-benzo[b]silole for optoelectronic properties using DFT and TD-DFT methods.

Tetracyanoethylene Na+/K+ radical anion coordination sites unveiled via electronic and vibrational fingerprints.

The atmospheric impact of halogenated cycloalkanes (cyc-C<sub>n</sub>X<sub>s</sub>, n = 4, 5 & 6 and X = H, F & Cl) and their reactivity parameter: A theoretical study.

Elastic properties of TiS<sub>2</sub> material at high pressure by a first-principles DFT approach.

A non-catalytic oxidative desulfurization of thiophene and benzothiophene by peroxyacetic acid oxidant.