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
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
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
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
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.

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

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.

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

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).