Works matching IS 16102940 AND DT 2024 AND VI 30 AND IP 4

Results: 24

Nonlinear optical properties of azo sulfonamide derivatives.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 4, p. 1, doi. 10.1007/s00894-024-05915-2

By:

Hadji, Djebar;
Baroudi, Benamar;
Bensaf, Toufk

Publication type:

Article

The calculated electronic and optical properties of β-Ga2O3 based on the first principles.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 4, p. 1, doi. 10.1007/s00894-024-05907-2

By:

Yan‑Ru Wang;
Zhi‑Xin Bai;
Zheng‑Tang Liu;
Cheng‑Lu Jiang

Publication type:

Article

Bending deformation modulation of the optoelectronic properties of molybdenum ditelluride doped with nonmetallic atoms X (X = B, C, N, O): a first‑principles study.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 4, p. 1, doi. 10.1007/s00894-024-05895-3

By:

Ying Dai;
Guili Liu;
Jianlin He;
Zhonghua Yang;
Guoying Zhang

Publication type:

Article

First‑principles study of the efect of S‑atom doping on the optoelectronic properties of stanene.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 4, p. 1, doi. 10.1007/s00894-024-05905-4

By:

Mengting Ma;
Guili Liu;
Xuewen Gao;
Guoying Zhang

Publication type:

Article

Chemical reactivity of graphene doped with 3d transition metals: nothing compares to a single vacancy.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 4, p. 1, doi. 10.1007/s00894-024-05893-5

By:

Denis, Pablo A.

Publication type:

Article

Strain‑induced modifcation in thermal properties of monolayer 1 T‑ZrS2 and ZrS2/ZrSe2 heterojunction.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 4, p. 1, doi. 10.1007/s00894-024-05894-4

By:

Yanshen Zhao;
Lu Yang;
Huaidong Liu;
Shihang Sun;
Xingbin Wei

Publication type:

Article

Chemical modifcation and doping of poly(p‑phenylenes): A theoretical study.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 4, p. 1, doi. 10.1007/s00894-024-05920-5

By:

S. Paulino, Paulo Henrique;
Guimarães, Luciana;
Nascimento Jr., Clebio S.

Publication type:

Article

Exploring Jahn-Teller distortions: a local vibrational mode perspective.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 4, p. 1, doi. 10.1007/s00894-024-05882-8

By:

Quintano, Mateus;
Moura Jr., Renaldo T.;
Kraka, Elfi

Publication type:

Article

Influence of degree of substitution on the hydroxypropyl-β-cyclodextrin complexation with rifampicin in water solution: a molecular simulation.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 4, p. 1, doi. 10.1007/s00894-024-05916-1

By:

Alvira, Elena

Publication type:

Article

Influence of shear strain on the electronic properties of monolayers MoS2, WS2, and MoS2/WS2 vdW heterostructure.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 4, p. 1, doi. 10.1007/s00894-024-05913-4

By:

Sun, Yimin

Publication type:

Article

Theoretical investigation on the solid–liquid phase transition of gallium through free energy analysis.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 4, p. 1, doi. 10.1007/s00894-024-05909-0

By:

Debnath, Anuj;
Das, Chandan K.

Publication type:

Article

Investigating the physical and optoelectronic characteristics of Co2ZrZ compounds: findings from computational analysis and thermoelectric evaluation.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 4, p. 1, doi. 10.1007/s00894-024-05903-6

By:

Houari, Mohammed;
Mesbah, S.;
Lantri, T.;
Bouadjemi, B.;
Boucherdoud, A.;
Khatar, A.;
Akham, A.;
Haid, S.;
Achour, B.;
Bentata, S.;
Matougui, M.

Publication type:

Article

Theoretical study of the photoisomerization of 1,2-bispyrazinyl-ethylene and the halogen ion salts of 1-Pyrazinyl-2-(4’-methylpyrazinyl)ethylene.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 4, p. 1, doi. 10.1007/s00894-024-05881-9

By:

Adeniyi, Adebayo A.;
Conradie, Jeanet;
Von Eschwege, Karel G.

Publication type:

Article

In silico design of potential Mcl-1 peptide-based inhibitors.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 4, p. 1, doi. 10.1007/s00894-024-05901-8

By:

Faraji, Naser;
Daly, Norelle L.;
Arab, Seyed Shahriar;
Khosroushahi, Ahmad Yari

Publication type:

Article

Modeling the alkylation of amines with alkyl bromides: explaining the low selectivity due to multiple alkylation.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 4, p. 1, doi. 10.1007/s00894-024-05902-7

By:

Resende, Luis F.;
Pliego Jr., Josefredo R.

Publication type:

Article

Mechanism of formation of p-benzylenephenol peroxide radical (p-PhC(O2•)HPhOH)

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 4, p. 1, doi. 10.1007/s00894-024-05900-9

By:

Poskrebyshev, Gregory A.

Publication type:

Article

Theoretical exploration of the stabilities and detonation parameters of nitro-substituted 1H-benzotriazole.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 4, p. 1, doi. 10.1007/s00894-024-05899-z

By:

Li, Lulin;
Zhang, Jiawei;
Li, Butong;
Yi, Guobin;
Wang, Taoyu;
Peng, Yanhong

Publication type:

Article

Depicted simulation model for removal of second-generation antipsychotic drugs adsorbed on Zn-MOF: adsorption locator assessment.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 4, p. 1, doi. 10.1007/s00894-024-05896-2

By:

Issa, Ali Abdullah;
Kamel, Maryam Dhary;
El-Sayed, Doaa S.

Publication type:

Article

A theoretical study on 1H-indole-2,3-dione complexes with lithium, sodium, and potassium cations.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 4, p. 1, doi. 10.1007/s00894-024-05898-0

By:

Genc, Fatma;
Kandemirli, Fatma;
Senturk Dalgic, Serap

Publication type:

Article

Counter-ion adsorption and electrostatic potential in sodium and choline dodecyl sulfate micelles — a molecular dynamics simulation study.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 4, p. 1, doi. 10.1007/s00894-024-05897-1

By:

Eliasquevici, Rafaela;
Bernardino, Kalil

Publication type:

Article

The structural, stability, electronic, optical and thermodynamic properties of MoX2 (X= S, Se, and Te) under hydrostatic pressures: a plasmon approach and first-principle study.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 4, p. 1, doi. 10.1007/s00894-024-05887-3

By:

Santosh, R.;
Chandra, S.;
Kumar, V.;
Tripathi, B. M. M.;
Kumar, Pankaj

Publication type:

Article

Bistriazolotriazole-tetramine: commendable energetic moiety and cation.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 4, p. 1, doi. 10.1007/s00894-024-05892-6

By:

Devi, Rimpi;
Sharma, Kalpana;
Ghule, Vikas D.;
Dharavath, Srinivas

Publication type:

Article

Computational insight into the crystal structures of cubane and azacubanes.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 4, p. 1, doi. 10.1007/s00894-024-05891-7

By:

Khakimov, D. V.;
Svitanko, I. V.;
Pivina, T. S.

Publication type:

Article

Toxicity of persistent organic pollutants: a theoretical study.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 4, p. 1, doi. 10.1007/s00894-024-05890-8

By:

Martínez, Ana

Publication type:

Article

Works matching IS 16102940 AND DT 2024 AND VI 30 AND IP 4

Nonlinear optical properties of azo sulfonamide derivatives.

The calculated electronic and optical properties of β-Ga<sub>2</sub>O<sub>3</sub> based on the first principles.

Bending deformation modulation of the optoelectronic properties of molybdenum ditelluride doped with nonmetallic atoms X (X = B, C, N, O): a first‑principles study.

First‑principles study of the efect of S‑atom doping on the optoelectronic properties of stanene.

Chemical reactivity of graphene doped with 3d transition metals: nothing compares to a single vacancy.

Strain‑induced modifcation in thermal properties of monolayer 1 T‑ZrS<sub>2</sub> and ZrS<sub>2</sub>/ZrSe<sub>2</sub> heterojunction.

Chemical modifcation and doping of poly(p‑phenylenes): A theoretical study.

Exploring Jahn-Teller distortions: a local vibrational mode perspective.

Influence of degree of substitution on the hydroxypropyl-β-cyclodextrin complexation with rifampicin in water solution: a molecular simulation.

Influence of shear strain on the electronic properties of monolayers MoS<sub>2</sub>, WS<sub>2</sub>, and MoS<sub>2</sub>/WS<sub>2</sub> vdW heterostructure.

Theoretical investigation on the solid–liquid phase transition of gallium through free energy analysis.

Investigating the physical and optoelectronic characteristics of Co<sub>2</sub>ZrZ compounds: findings from computational analysis and thermoelectric evaluation.

Theoretical study of the photoisomerization of 1,2-bispyrazinyl-ethylene and the halogen ion salts of 1-Pyrazinyl-2-(4’-methylpyrazinyl)ethylene.

In silico design of potential Mcl-1 peptide-based inhibitors.

Modeling the alkylation of amines with alkyl bromides: explaining the low selectivity due to multiple alkylation.

Mechanism of formation of p-benzylenephenol peroxide radical (p-PhC(O<sub>2</sub><sup>•</sup>)HPhOH)

Theoretical exploration of the stabilities and detonation parameters of nitro-substituted 1H-benzotriazole.

Depicted simulation model for removal of second-generation antipsychotic drugs adsorbed on Zn-MOF: adsorption locator assessment.

A theoretical study on 1H-indole-2,3-dione complexes with lithium, sodium, and potassium cations.

Counter-ion adsorption and electrostatic potential in sodium and choline dodecyl sulfate micelles — a molecular dynamics simulation study.

The structural, stability, electronic, optical and thermodynamic properties of MoX<sub>2</sub> (X= S, Se, and Te) under hydrostatic pressures: a plasmon approach and first-principle study.

Bistriazolotriazole-tetramine: commendable energetic moiety and cation.

Computational insight into the crystal structures of cubane and azacubanes.

Toxicity of persistent organic pollutants: a theoretical study.