Works matching IS 16102940 AND DT 2024 AND VI 30 AND IP 6

Results: 36

Correction to: Unraveling redox pathways of the disulfide bond in dimethyl disulfide: Ab initio modeling.

Published in:

2024

By:

Mohamed, Lina Ould;
Abtouche, Soraya;
Ghoualem, Zeyneb;
Assfeld, Xavier

Publication type:

Correction Notice

Unveiling the potential of graphene and S-doped graphene nanostructures for toxic gas sensing and solar sensitizer cell devices: insights from DFT calculations.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 6, p. 1, doi. 10.1007/s00894-024-05994-1

By:

Alsaati, S.A.A.;
Abdoon, Rabab Saadoon;
Hussein, Eman Hamid;
Abduljalil, Hayder M.;
Mohammad, Rajaa K.;
Al-Seady, Mohammed A.;
Jasim, Ansaf N.;
Saleh, Noor Al-Huda;
Allan, Lynet

Publication type:

Article

Theoretical study on different substituent-modified derivatives of 6-dinitrophenyl-5,6,7,8-tetrahydro-4-imidazo [4,5-e]furazano[3,4-b] pyrazine.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 6, p. 1, doi. 10.1007/s00894-024-05993-2

By:

Gu, Zhihui;
Bo, Mengjie;
Gao, Zikai;
Xu, Jiani;
Chen, Jun;
Xiao, Tingting;
Ma, Peng

Publication type:

Article

Functions of tensile and compressive strain on electronic and optical properties of B-doped monolayer arsenene.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 6, p. 1, doi. 10.1007/s00894-024-05989-y

By:

Ma, Yi;
Zhao, XinXin;
Ma, Ying;
Niu, YaNing;
Zhou, XiaoYan

Publication type:

Article

Screening approach by a combination of computational and in vitro experiments: identification of fluvastatin sodium as a potential SIRT2 inhibitor.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 6, p. 1, doi. 10.1007/s00894-024-05988-z

By:

Yang, Jin;
Wang, Hanxun;
Liu, Jiale;
Ma, Enlong;
Jin, Xinxin;
Li, Yanchun;
Ma, Chao

Publication type:

Article

Mechanistic insights into C(sp2)-H activation in 1-Phenyl-4-vinyl-1H-1,2,3-triazole derivatives: a theoretical study with palladium acetate catalyst.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 6, p. 1, doi. 10.1007/s00894-024-05987-0

By:

Fogos, Wagner F.;
Lessa, Milena D.;
de Carvalho da Silva, Fernando;
de Carneiro, José Walkimar M.

Publication type:

Article

Characterization of Z cluster connectivity in CuZr metallic glasses.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 6, p. 1, doi. 10.1007/s00894-024-05986-1

By:

Amigo, Nicolás

Publication type:

Article

Effect of chalcogen atoms on the electronic band gaps of the quinoxaline containing donor–acceptor-donor type semiconducting polymers: a systematic DFT investigation.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 6, p. 1, doi. 10.1007/s00894-024-05985-2

By:

Kayi, Hakan;
Şen, Emire;
Özkılınç, Özge

Publication type:

Article

Evaluation of chemical reactivity and polarity of imidazolium-based ionic liquids using quantum chemical calculations.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 6, p. 1, doi. 10.1007/s00894-024-05984-3

By:

Ramalingam, Anantharaj;
Santhi, Vivek Mariappan

Publication type:

Article

Binding energies and hydrogen bonds effects on DNA-cisplatin interactions: a DFT-xTB study.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 6, p. 1, doi. 10.1007/s00894-024-05983-4

By:

Ludwig, Valdemir;
da Costa Ludwig, Zélia Maria;
Modesto, Marlon de Assis;
Rocha, Arthur Augusto

Publication type:

Article

Adsorption studies of isoxazole derivatives as corrosion inhibitors for mild steel in 1M HCl solution: DFT studies and molecular dynamics simulation.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 6, p. 1, doi. 10.1007/s00894-024-05982-5

By:

Roua, Amal;
Hassani, Anouar Ameziane El;
Fitri, Asmae;
Benjelloun, Adil Touimi;
Benzakour, Mohammed;
Mcharfi, Mohammed;
Tanji, Karim

Publication type:

Article

Molecular dynamics simulation of the scratching process of GaAs with different crystal orientations.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 6, p. 1, doi. 10.1007/s00894-024-05981-6

By:

Huang, Hao;
Jiang, Chen;
Gao, Rui;
Jiang, Jinxin

Publication type:

Article

Ab initio exploration of A2AlAgCl6 (A = Rb, Cs): unveiling potentials for UV optoelectronic applications.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 6, p. 1, doi. 10.1007/s00894-024-05980-7

By:

Lantri, T.;
Mostefa, A.;
Houari, M.;
Mesbah, S.;
S.Haid;
Guermit, Y.;
Bouadjemi, B.;
Matougui, M.;
Bentata, S.

Publication type:

Article

Correction to: Strategic design, theoretical insights, synthesis, and unveiling antioxidant potential in a novel ascorbic acid analog.

Published in:

2024

By:

Ardjani, Taki Eddine Ahmed;
Daoudi, Sofiane;
Benaissa, Mohamed Rafik;
Alvarez-Idaboy, Juan Raul

Publication type:

Correction Notice

Theoretical screening of N-[5′-methyl-3′-isoxasolyl]-N-[(E)-1-(-2-thiophene)] methylidene]amine and its isoxazole based derivatives as donor materials for bulk heterojunction organic solar cells: DFT and TD-DFT investigation.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 6, p. 1, doi. 10.1007/s00894-024-05978-1

By:

Tendongmo, Hilaire;
Kogge, Bine Fritzgerald;
Tamafo Fouegue, Aymard Didier;
Tasheh, Stanley Numbonui;
Tessa, Charles Bernard Nwamba;
Ghogomu, Julius Numbonui

Publication type:

Article

Effect of non-metal doping on the optoelectronic properties of ZrS2/ZrSe2 heterostructure under strain: a first-principles study.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 6, p. 1, doi. 10.1007/s00894-024-05970-9

By:

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

Publication type:

Article

Theoretical simulation of TADF character of 3,9′-bicarbazole-modified 2,4,6-triphenyl-1,3,5-triazine.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 6, p. 1, doi. 10.1007/s00894-024-05976-3

By:

Zhao, Shuyuan;
Lin, Zhengwen;
Wang, Fang;
Si, Zhenjun;
Chen, Zhe

Publication type:

Article

First-principles study of hydrogen sulfide decomposition on Sc-Ti3C2O2 single-atom catalyst.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 6, p. 1, doi. 10.1007/s00894-024-05974-5

By:

Cai, Yixuan;
Wang, Junkai;
Huang, Zhenxia;
Yu, Shumin;
Hu, Qianku;
Zhou, Aiguo

Publication type:

Article

Molecular dynamics study on the influence of thermal aging on the mechanical properties of epoxy resins for high voltage bushing.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 6, p. 1, doi. 10.1007/s00894-024-05972-7

By:

Wang, Yuandong;
Su, Linhua;
Zhou, Liying;
Dai, Yuwei;
Wang, Qili

Publication type:

Article

Theoretical study of a series of 1,2-diazete based trinitromethyl derivatives as potential energetic compounds.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 6, p. 1, doi. 10.1007/s00894-024-05971-8

By:

Ameen, Rahana;
Biju, A. R.

Publication type:

Article

Designing efficient materials for high-performance of non-fullerene organic solar cells through side-chain engineering on DBT-4F derivatives by non-fused-ring electron acceptors.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 6, p. 1, doi. 10.1007/s00894-024-05977-2

By:

Raza, Ahmad;
Ans, Muhammad;
Khera, Rasheed Ahmad;
Bousbih, R.;
Waqas, Muhammad;
Aljohani, Mohammed;
Amin, Mohammed A.;
Alshomrany, Ali S.;
Zahid, Saba;
Shaban, Mohamed

Publication type:

Article

Evaluation of DFT methods for predicting geometries and NMR spectra of Bi(III) dithiocarbamate complexes with antitumor properties.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 6, p. 1, doi. 10.1007/s00894-024-05969-2

By:

de Barros Leite, Neirigelson Ferreira;
Marques, Rosemarie Brandim;
Macedo-Filho, Antonio;
Rocha, Gerd Bruno;
Martins, Evandro P. S.

Publication type:

Article

Analysis of the interaction of antimalarial agents with Plasmodium falciparum glutathione reductase through molecular mechanical calculations.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 6, p. 1, doi. 10.1007/s00894-024-05968-3

By:

Ferreira, Frederico Henrique do C.;
Pinto, L. R.;
Oliveira, B. A.;
Daniel, L. V.;
Navarro, M.;
Delgado, G. Y. Sánchez

Publication type:

Article

Understanding the interactions between repurposed drugs sertindole and temoporfin with receptor for advanced glycation endproducts: Therapeutic implications in cancer and metabolic diseases.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 6, p. 1, doi. 10.1007/s00894-024-05967-4

By:

Shamsi, Anas;
Shahwan, Moyad;
Anwar, Saleha;
Ashames, Akram;
Khan, Mohd Shahnawaz;
Yadav, Dharmendra Kumar

Publication type:

Article

Exploring the effects of mono-bromination on hole-electron transport and distribution in dibenzofuran and dibenzothiophene isomers: a first-principles study.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 6, p. 1, doi. 10.1007/s00894-024-05966-5

By:

Deepakvijay, K.;
Prakasam, A.

Publication type:

Article

Kinetics and mechanism of the gas-phase reaction of the hydroxyl radical with meta-aminotoluene compound.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 6, p. 1, doi. 10.1007/s00894-024-05965-6

By:

Pham, Tien V.

Publication type:

Article

Atomistic molecular dynamics simulation and COSMO-SAC approach for enhanced 1,3-propanediol extraction with imidazolium-based ionic liquids.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 6, p. 1, doi. 10.1007/s00894-024-05964-7

By:

Akshat, Raj;
Bharti, Anand;
Padmanabhan, Padmini

Publication type:

Article

Unraveling redox pathways of the disulfide bond in dimethyl disulfide: Ab initio modeling.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 6, p. 1, doi. 10.1007/s00894-024-05963-8

By:

Ould Mohamed, Lina;
Abtouche, Soraya;
Ghoualem, Zeyneb;
Assfeld, Xavier

Publication type:

Article

Zigzag boron nitride nanotube functionalization as a sensor for the recognition of group IIA (Mg2+, Ca2+) metal ions, quasi-metal (Si2+, Ge2+) ions, and transition metal (Cu2+, Zn2+) ions: a computational study

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 6, p. 1, doi. 10.1007/s00894-024-05961-w

By:

Alirezapour, Fahimeh;
Mohammadi, Marziyeh;
Khanmohammadi, Azadeh

Publication type:

Article

Analysis of structural, electronic and optical properties of Er-doped rock salt AlN using ab-initio calculations.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 6, p. 1, doi. 10.1007/s00894-024-05959-4

By:

Soni, Sahil;
Ahlawat, Dharamvir Singh;
Arora, Sandeep;
Rani, Monika

Publication type:

Article

Chemical bonding and electronic properties along Group 13 metal oxides.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 6, p. 1, doi. 10.1007/s00894-024-05957-6

By:

Kapse, Samadhan;
Voccia, Maria;
Viñes, Francesc;
Illas, Francesc

Publication type:

Article

Comparative properties of ZnO modified Au/Fe nanocomposite: electronic, dynamic, and locator annealing investigation.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 6, p. 1, doi. 10.1007/s00894-024-05956-7

By:

Mahmood, Waleed K.;
Dakhal, Ghaith Y.;
Younus, Dhurgham;
Issa, Ali Abdullah;
El-Sayed, Doaa S.

Publication type:

Article

Efficient detection of nitric oxide a biomarker associated with COVID19 via N, P co-doped C60 fullerene: a computational study.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 6, p. 1, doi. 10.1007/s00894-024-05954-9

By:

Khan, Adnan Ali;
Ahmad, Rashid;
Mehmood, Fazal;
Ahmad, Iftikhar

Publication type:

Article

Coarse grained MD simulation of bulk and interfacial behavior of mixture of CTAB/SDS surfactants.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 6, p. 1, doi. 10.1007/s00894-024-05952-x

By:

Badhe, Yogesh;
Kumar, Dharmendr;
Gupta, Rakesh;
Jain, Vinay;
Rai, Beena

Publication type:

Article

Electronic analysis of n-propyl xanthate complexes with group 12 metals: a theoretical–experimental study.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 6, p. 1, doi. 10.1007/s00894-024-05950-z

By:

de Miranda, Daniella B.;
Quintal, Susana;
Ferreira, Glaucio B.

Publication type:

Article

Unveiling dissociation mechanisms and binding patterns in the UHRF1-DPPA3 complex via multi-replica molecular dynamics simulations.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 6, p. 1, doi. 10.1007/s00894-024-05946-9

By:

Yuan, Longxiao;
Liang, Xiaodan;
He, Lei

Publication type:

Article

Works matching IS 16102940 AND DT 2024 AND VI 30 AND IP 6

Correction to: Unraveling redox pathways of the disulfide bond in dimethyl disulfide: Ab initio modeling.

Unveiling the potential of graphene and S-doped graphene nanostructures for toxic gas sensing and solar sensitizer cell devices: insights from DFT calculations.

Theoretical study on different substituent-modified derivatives of 6-dinitrophenyl-5,6,7,8-tetrahydro-4-imidazo [4,5-e]furazano[3,4-b] pyrazine.

Functions of tensile and compressive strain on electronic and optical properties of B-doped monolayer arsenene.

Screening approach by a combination of computational and in vitro experiments: identification of fluvastatin sodium as a potential SIRT2 inhibitor.

Mechanistic insights into C(sp<sup>2</sup>)-H activation in 1-Phenyl-4-vinyl-1H-1,2,3-triazole derivatives: a theoretical study with palladium acetate catalyst.

Characterization of Z cluster connectivity in CuZr metallic glasses.

Effect of chalcogen atoms on the electronic band gaps of the quinoxaline containing donor–acceptor-donor type semiconducting polymers: a systematic DFT investigation.

Evaluation of chemical reactivity and polarity of imidazolium-based ionic liquids using quantum chemical calculations.

Binding energies and hydrogen bonds effects on DNA-cisplatin interactions: a DFT-xTB study.

Adsorption studies of isoxazole derivatives as corrosion inhibitors for mild steel in 1M HCl solution: DFT studies and molecular dynamics simulation.

Molecular dynamics simulation of the scratching process of GaAs with different crystal orientations.

Ab initio exploration of A<sub>2</sub>AlAgCl<sub>6</sub> (A = Rb, Cs): unveiling potentials for UV optoelectronic applications.

Correction to: Strategic design, theoretical insights, synthesis, and unveiling antioxidant potential in a novel ascorbic acid analog.

Theoretical screening of N-[5′-methyl-3′-isoxasolyl]-N-[(E)-1-(-2-thiophene)] methylidene]amine and its isoxazole based derivatives as donor materials for bulk heterojunction organic solar cells: DFT and TD-DFT investigation.

Effect of non-metal doping on the optoelectronic properties of ZrS<sub>2</sub>/ZrSe<sub>2</sub> heterostructure under strain: a first-principles study.

Theoretical simulation of TADF character of 3,9′-bicarbazole-modified 2,4,6-triphenyl-1,3,5-triazine.

First-principles study of hydrogen sulfide decomposition on Sc-Ti<sub>3</sub>C<sub>2</sub>O<sub>2</sub> single-atom catalyst.

Molecular dynamics study on the influence of thermal aging on the mechanical properties of epoxy resins for high voltage bushing.

Theoretical study of a series of 1,2-diazete based trinitromethyl derivatives as potential energetic compounds.

Designing efficient materials for high-performance of non-fullerene organic solar cells through side-chain engineering on DBT-4F derivatives by non-fused-ring electron acceptors.

Evaluation of DFT methods for predicting geometries and NMR spectra of Bi(III) dithiocarbamate complexes with antitumor properties.

Analysis of the interaction of antimalarial agents with Plasmodium falciparum glutathione reductase through molecular mechanical calculations.

Understanding the interactions between repurposed drugs sertindole and temoporfin with receptor for advanced glycation endproducts: Therapeutic implications in cancer and metabolic diseases.

Exploring the effects of mono-bromination on hole-electron transport and distribution in dibenzofuran and dibenzothiophene isomers: a first-principles study.

Kinetics and mechanism of the gas-phase reaction of the hydroxyl radical with meta-aminotoluene compound.

Atomistic molecular dynamics simulation and COSMO-SAC approach for enhanced 1,3-propanediol extraction with imidazolium-based ionic liquids.

Unraveling redox pathways of the disulfide bond in dimethyl disulfide: Ab initio modeling.

Zigzag boron nitride nanotube functionalization as a sensor for the recognition of group IIA (Mg<sup>2+</sup>, Ca<sup>2+</sup>) metal ions, quasi-metal (Si<sup>2+</sup>, Ge<sup>2+</sup>) ions, and transition metal (Cu<sup>2+</sup>, Zn<sup>2+</sup>) ions: a computational study

Analysis of structural, electronic and optical properties of Er-doped rock salt AlN using ab-initio calculations.

Chemical bonding and electronic properties along Group 13 metal oxides.

Comparative properties of ZnO modified Au/Fe nanocomposite: electronic, dynamic, and locator annealing investigation.

Efficient detection of nitric oxide a biomarker associated with COVID19 via N, P co-doped C<sub>60</sub> fullerene: a computational study.

Coarse grained MD simulation of bulk and interfacial behavior of mixture of CTAB/SDS surfactants.

Electronic analysis of n-propyl xanthate complexes with group 12 metals: a theoretical–experimental study.

Unveiling dissociation mechanisms and binding patterns in the UHRF1-DPPA3 complex via multi-replica molecular dynamics simulations.