Works matching IS 16102940 AND DT 2024 AND VI 30 AND IP 1

Results: 25

4a,4b-Dihydrophenanthrene → cis-stilbene photoconversion: TD-DFT/DFT study.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 1, p. 1, doi. 10.1007/s00894-023-05824-w

By:

Savchenko, Elizaveta V.;
Kostjukov, Victor V.

Publication type:

Article

Hydrogen cyanide catalytic hydrolysis mechanism by Al-doped graphene: A density functional theory study.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 1, p. 1, doi. 10.1007/s00894-023-05822-y

By:

Yang, Fen;
Tian, Senlin;
Ning, Ping;
Wang, Borui;
Xiang, Yangcun;
Song, Xin;
Yang, Hao

Publication type:

Article

Molecular dynamics simulation and performance analysis of polyimide/aramid blends.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 1, p. 1, doi. 10.1007/s00894-023-05820-0

By:

Ma, Chang;
Li, Zhongyu;
Duan, Xiongying;
Cheng, Bairu;
Cao, Hangwei;
Liao, Minfu

Publication type:

Article

Mechanistic studies of HF/BF3-catalyzed anthracene polymerization to prepare mesophase pitch.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 1, p. 1, doi. 10.1007/s00894-023-05819-7

By:

Fan, Xi;
Ren, Qiang;
Shen, Haiping;
Wang, Chunlu;
Ni, Qing;
Long, Jun

Publication type:

Article

Exploring azomethine ylides reactivity with acrolein through cycloaddition reaction and computational antiviral activity assessment against hepatitis C virus.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 1, p. 1, doi. 10.1007/s00894-023-05818-8

By:

Abdessadak, Oumayma;
Kandwal, Pankaj;
Alaqarbeh, Marwa;
Tabti, Kamal;
Sbai, Abdelouahid;
Ajana, Mohammed Aziz;
Lakhlifi, Tahar;
Bouachrine, Mohammed

Publication type:

Article

DFT investigation on the structural and vibrational behaviours of the non-protein amino acids in hybrid explicit/continuum solvent: a case of the zwitterions γ-aminobutyric and α − aminoisobutyric acids.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 1, p. 1, doi. 10.1007/s00894-023-05817-9

By:

Dague, Yves;
Koyambo-Konzapa, Stève-Jonathan;
Nose, Holliness;
Minguirbara, Alain;
Nsangou, Mama;
Amolo, George

Publication type:

Article

Computational innovation of in situ metallic elements with zirconia as a novel possible carrier for chemotherapeutic medication.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 1, p. 1, doi. 10.1007/s00894-023-05815-x

By:

Issa, Ali Abdullah;
Ibraheem, Hiba H.;
El-Sayed, Doaa S.

Publication type:

Article

Identification of apigenin-4'-glucoside as bacterial DNA gyrase inhibitor by QSAR modeling, molecular docking, DFT, molecular dynamics, and in vitro confirmation studies.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 1, p. 1, doi. 10.1007/s00894-023-05813-z

By:

Harini, Manoharan;
Kavitha, Kuppuswamy;
Prabakaran, Vadivel;
Krithika, Anandan;
Dinesh, Shanmugam;
Rajalakshmi, Arumugam;
Suresh, Gopal;
Puvanakrishnan, Rengarajulu;
Ramesh, Balasubramanian

Publication type:

Article

Effect of density functional approximations on the calculated Jahn–Teller distortion in bis(terpyridine)manganese(III) and related compounds.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 1, p. 1, doi. 10.1007/s00894-023-05812-0

By:

Conradie, Jeanet

Publication type:

Article

Quantification of hydrogen bond energy based on equations using spectroscopic, structural, QTAIM-based, and NBO-based descriptors which calibrated by the molecular tailoring approach.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 1, p. 1, doi. 10.1007/s00894-023-05811-1

By:

Afonin, Andrei V.;
Rusinska-Roszak, Danuta

Publication type:

Article

Exploring the dual capabilities of BNQDs: a comprehensive study on enhancing photoelectric performance and photoluminescence via ligand functionalization.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 1, p. 1, doi. 10.1007/s00894-023-05803-1

By:

Cui, Peng;
Wu, Qiulan;
Zhiwei, Li

Publication type:

Article

A guideline for the distance measurement plans of site-directed spin labels for structural prediction of nucleic acids.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 1, p. 1, doi. 10.1007/s00894-023-05808-w

By:

Awad, Samer I.;
Smadi, Othman A.;
Tomeh, Mohammed F.;
Alzghoul, Salah M.

Publication type:

Article

Machine learning-based exploration of molecular design descriptors for area-selective atomic layer deposition (AS-ALD) precursors.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 1, p. 1, doi. 10.1007/s00894-023-05806-y

By:

Ngoc Van, Tran Thi;
Kim, Changsu;
Lee, Hojae;
Kim, Jiyong;
Shong, Bonggeun

Publication type:

Article

Investigation of thermoelectric properties of cadmium selenide CdnSen (n= 7, 11, 13) molecular junctions: a DFT study.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 1, p. 1, doi. 10.1007/s00894-023-05805-z

By:

Abed, Hussein Hakim;
Al-Khaykanee, Mohsin K.;
Abduljalil, Hayder M.;
Abdulsattar, Mudar Ahmed

Publication type:

Article

Structural, electronic, and optical properties of three types Ca3N2 from first-principles study.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 1, p. 1, doi. 10.1007/s00894-023-05804-0

By:

Tan, Jia-Hao;
Lin, Yong-Yi;
Liu, Qi-Jun;
Liu, Fu-Sheng;
Liu, Zheng-Tang;
Yang, Xue

Publication type:

Article

Ab initio investigation of the competition of pnicogen, halogen, and hydrogen bonds resulting from the interactions between cyanophosphine and hypohalous acids.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 1, p. 1, doi. 10.1007/s00894-023-05809-9

By:

Moradkhani, Mohammadmehdi;
Naghipour, Ali;
Tyula, Yunes Abbasi

Publication type:

Article

Discrimination of leucine and isoleucine via fragmentation by electromagnetic field.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 1, p. 1, doi. 10.1007/s00894-023-05802-2

By:

Tamuliene, Jelena;
Kirova, Teodora

Publication type:

Article

Theoretical study of the Tetraaminelithium and Tetraaminesodium molecules complexed with H−, Li− and Na− anions: static and dynamic NLO parameters.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 1, p. 1, doi. 10.1007/s00894-023-05801-3

By:

Bekri, Lahcène;
Elhorri, Abdelkader M.;
Hedidi, Madani;
Zouaoui–Rabah, Mourad

Publication type:

Article

The structural and electronic properties of (001) surface of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) with first-principles calculations.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 1, p. 1, doi. 10.1007/s00894-023-05800-4

By:

Qin, Han;
Zheng, Qian;
Zhou, Ying-Xu;
Li, Fei;
Li, Hui-Dong;
Liu, Qi-Jun;
Liu, Zheng-Tang

Publication type:

Article

An efficient end-capped engineering of pyrrole-based acceptor molecules for high-performance organic solar cells.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 1, p. 1, doi. 10.1007/s00894-023-05799-8

By:

Atiq, Kainat;
Iqbal, Malik Muhammad Asif;
Hassan, Talha;
Hussain, Riaz

Publication type:

Article

Effect of shear strain on the electronic and optical properties of Al-doped stanane.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 1, p. 1, doi. 10.1007/s00894-023-05798-9

By:

Zhao, Jingwei;
Liu, Guili;
Wei, Lin;
Jiao, Gan;
Chen, Yuling;
Zhang, Guoying

Publication type:

Article

A computational insight on the aromatic amino acids conjugation with [Cp*Rh(H2O)3]2+ by using the meta-dynamics/FMO3 approach.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 1, p. 1, doi. 10.1007/s00894-023-05794-z

By:

Paciotti, Roberto;
Marrone, Alessandro

Publication type:

Article

Strain-induced effects on the optoelectronic properties of ZrSe2/HfSe2 heterostructures.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 1, p. 1, doi. 10.1007/s00894-023-05793-0

By:

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

Publication type:

Article

The Pseudo Jahn–Teller effect and NBO analysis for untangling the symmetry breaking in the planar configurations of M2X4+ (M = Si, Ge and X = Cl, Br, I): effect on electronic structure and chemical properties

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 1, p. 1, doi. 10.1007/s00894-023-05792-1

By:

Kouchakzadeh, Ghazaleh;
Mahmoudzadeh, Golrokh

Publication type:

Article

A theoretical study on the role of the π-spacer in the thoughtful design of good light-absorbing dyes with phenothiazine for efficient dye-sensitized solar cells (DSSCs).

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 1, p. 1, doi. 10.1007/s00894-023-05783-2

By:

Sekkat, Yassir;
Fitri, Asmae;
Britel, Omar;
Benjelloun, Adil Touimi;
Benzakour, Mohammed;
Mcharfi, Mohammed

Publication type:

Article

Works matching IS 16102940 AND DT 2024 AND VI 30 AND IP 1

4a,4b-Dihydrophenanthrene → cis-stilbene photoconversion: TD-DFT/DFT study.

Hydrogen cyanide catalytic hydrolysis mechanism by Al-doped graphene: A density functional theory study.

Molecular dynamics simulation and performance analysis of polyimide/aramid blends.

Mechanistic studies of HF/BF<sub>3</sub>-catalyzed anthracene polymerization to prepare mesophase pitch.

Exploring azomethine ylides reactivity with acrolein through cycloaddition reaction and computational antiviral activity assessment against hepatitis C virus.

DFT investigation on the structural and vibrational behaviours of the non-protein amino acids in hybrid explicit/continuum solvent: a case of the zwitterions γ-aminobutyric and α − aminoisobutyric acids.

Computational innovation of in situ metallic elements with zirconia as a novel possible carrier for chemotherapeutic medication.

Identification of apigenin-4'-glucoside as bacterial DNA gyrase inhibitor by QSAR modeling, molecular docking, DFT, molecular dynamics, and in vitro confirmation studies.

Effect of density functional approximations on the calculated Jahn–Teller distortion in bis(terpyridine)manganese(III) and related compounds.

Quantification of hydrogen bond energy based on equations using spectroscopic, structural, QTAIM-based, and NBO-based descriptors which calibrated by the molecular tailoring approach.

Exploring the dual capabilities of BNQDs: a comprehensive study on enhancing photoelectric performance and photoluminescence via ligand functionalization.

A guideline for the distance measurement plans of site-directed spin labels for structural prediction of nucleic acids.

Machine learning-based exploration of molecular design descriptors for area-selective atomic layer deposition (AS-ALD) precursors.

Investigation of thermoelectric properties of cadmium selenide Cd<sub>n</sub>Se<sub>n</sub> (n= 7, 11, 13) molecular junctions: a DFT study.

Structural, electronic, and optical properties of three types Ca<sub>3</sub>N<sub>2</sub> from first-principles study.

Ab initio investigation of the competition of pnicogen, halogen, and hydrogen bonds resulting from the interactions between cyanophosphine and hypohalous acids.

Discrimination of leucine and isoleucine via fragmentation by electromagnetic field.

Theoretical study of the Tetraaminelithium and Tetraaminesodium molecules complexed with H<sup>−</sup>, Li<sup>−</sup> and Na<sup>−</sup> anions: static and dynamic NLO parameters.

The structural and electronic properties of (001) surface of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) with first-principles calculations.

An efficient end-capped engineering of pyrrole-based acceptor molecules for high-performance organic solar cells.

Effect of shear strain on the electronic and optical properties of Al-doped stanane.

A computational insight on the aromatic amino acids conjugation with [Cp*Rh(H<sub>2</sub>O)<sub>3</sub>]<sup>2+</sup> by using the meta-dynamics/FMO3 approach.

Strain-induced effects on the optoelectronic properties of ZrSe<sub>2</sub>/HfSe<sub>2</sub> heterostructures.

The Pseudo Jahn–Teller effect and NBO analysis for untangling the symmetry breaking in the planar configurations of M<sub>2</sub>X<sub>4</sub><sup>+</sup> (M = Si, Ge and X = Cl, Br, I): effect on electronic structure and chemical properties

A theoretical study on the role of the π-spacer in the thoughtful design of good light-absorbing dyes with phenothiazine for efficient dye-sensitized solar cells (DSSCs).