Works matching IS 16102940 AND DT 2025 AND VI 31 AND IP 1

Results: 36

Comparative study on the reaction mechanism of 5-hydroxymethyl furfural on Pd(111) and Cu(111).
Published in:
Journal of Molecular Modeling, 2025, v. 31, n. 1, p. 1, doi. 10.1007/s00894-024-06267-7
By:
- Gao, Yuzeng;
- Liu, Fang Feixue;
- Wang, Haolan;
- Xu, Kainan;
- Chen, Rongxin;
- Zhang, Wenxin;
- Shi, Yun
Publication type:
Article
Full analysis for the optical properties of the Cs2XInBr6 (X = Cu or Ag) double perovskites using both GW and Bethe–Salpeter approaches.
Published in:
Journal of Molecular Modeling, 2025, v. 31, n. 1, p. 1, doi. 10.1007/s00894-024-06265-9
By:
- Negahdari, Fatemeh;
- Mokhtari, Ali;
- Soleimanian, Vishtasb
Publication type:
Article
DFT investigation of green stabilizer reactions: curcumin in nitrocellulose-based propellants.
Published in:
Journal of Molecular Modeling, 2025, v. 31, n. 1, p. 1, doi. 10.1007/s00894-024-06263-x
By:
- Rosa, Nathália M. P.;
- Máximo-Canadas, Matheus;
- do Nascimento Mossri, João Luís;
- Rodrigues, Rodrigo Leonard Barboza;
- Nichele, Jakler;
- Borges Jr., Itamar
Publication type:
Article
Retraction Note: Monitoring of COS, SO2, H2S, and CS2 gases by Al24P24 nanoclusters: a DFT inspection.
Published in:
2025
By:
- Wang, Aide;
- Cui, Jinde;
- Zhang, Linhan;
- Liang, Lili;
- Cao, Yuncan;
- Liu, Qingrun
Publication type:
Correction Notice
Density functional study of physisorption of H2 molecules on scandium and yttrium decorated C20 fullerene: prospect for hydrogen storage.
Published in:
Journal of Molecular Modeling, 2025, v. 31, n. 1, p. 1, doi. 10.1007/s00894-024-06260-0
By:
- Praveer, Nishant;
- Sahoo, Rakesh K.;
- Sahu, Sridhar
Publication type:
Article
How does dopamine convert into norepinephrine? Insights on the key step of the reaction.
Published in:
Journal of Molecular Modeling, 2025, v. 31, n. 1, p. 1, doi. 10.1007/s00894-024-06256-w
By:
- Forero-Girón, Angie Carolay;
- Toro-Labbé, Alejandro
Publication type:
Article
Molecular dynamics study on the nanofriction and wear mechanism of transverse grain boundaries in nickel-based alloys.
Published in:
Journal of Molecular Modeling, 2025, v. 31, n. 1, p. 1, doi. 10.1007/s00894-024-06255-x
By:
- Chen, Weihua;
- Zhang, Shengbin;
- Bian, Zhiao;
- Zheng, Min;
- Chen, Jiao;
- Zhu, Zongxiao
Publication type:
Article
Effect of bismuth on the microstructural evolution and properties of single-crystal Fe during rolling: a molecular dynamics study.
Published in:
Journal of Molecular Modeling, 2025, v. 31, n. 1, p. 1, doi. 10.1007/s00894-024-06253-z
By:
- Liu, Menghui;
- Wang, Fazhan;
- Fan, Yuan;
- Li, Pan;
- Li, Guangyuan;
- Chen, Zhanwen;
- Jiang, Kai;
- Wu, Hong
Publication type:
Article
Interaction of CO, CO2, CSO, H2O, N2O, NO, NO2, O2, ONH, and SO2 gases onto BNNT(m,n)_x, (m = 3, 5, 7; n = 0, 3, 5, 7; x = 3–9).
Published in:
Journal of Molecular Modeling, 2025, v. 31, n. 1, p. 1, doi. 10.1007/s00894-024-06252-0
By:
- Qadir, Karwan Wasman;
- Mohammadi, Mohsen Doust;
- Alosfur, Firas K. Mohamad;
- Abdullah, Hewa Y.
Publication type:
Article
Electronic, structural and nonlinear optical investigation of manganese carbonyl complexes of isatin derivatives by DFT.
Published in:
Journal of Molecular Modeling, 2025, v. 31, n. 1, p. 1, doi. 10.1007/s00894-024-06251-1
By:
- Şener, Sevil;
- Acar-Selçuki, Nursel
Publication type:
Article
Impact of confining hydrogen molecule inside fullerenes: A glance through DFT study.
Published in:
Journal of Molecular Modeling, 2025, v. 31, n. 1, p. 1, doi. 10.1007/s00894-024-06250-2
By:
- Paul, Debolina;
- Sarkar, Utpal;
- Ayers, Paul W.
Publication type:
Article
Molecular dynamic studies of gold nanoparticles in a dental material TEGDMA.
Published in:
Journal of Molecular Modeling, 2025, v. 31, n. 1, p. 1, doi. 10.1007/s00894-024-06248-w
By:
- Amruth, B. N.;
- Somashekarappa, H.;
- Maurya, M.;
- Nandaprakash, M. B.;
- Somashekar, R.
Publication type:
Article
Retraction Note: Alkali metal-doped borospherenes M@C4B32 (M = K, Na, and Li) as a highly efficient alternative for the drug delivery.
Published in:
2025
By:
- Gokeh, Masoumeh Shabani;
- Afradi, Alireza;
- Obeid, Ruaa Ali;
- Fatah, Sufyan A. Abdullah;
- Alnassar, Yasir S.;
- Hameed, Noora M.;
- Abbood, Sarah Kamil
Publication type:
Correction Notice
Retraction Note: The ability of twisted nanographene for removal of Pb2+, Hg2+ and Cd2+ ions from wastewater: Computational study.
Published in:
2025
By:
- Feng, Jie;
- Wu, Jianfu
Publication type:
Correction Notice
Retraction Note: Identification and sensing of hydrogen fluoride (HF) on aluminum phosphide (Al24P24) nanocage in both gas and water phases: electronic study via density-functional theory computations.
Published in:
2025
By:
- Abbas, Ali Kareem;
- Kamona, Suhair Mohammad Husein;
- Ghazuan, Tiba;
- Hashim, Furqan S.;
- Kamal, Hiba Rafid;
- Abed, Hussein Najm;
- Zabibah, Rahman S.;
- Wu, Jianfu
Publication type:
Correction Notice
Retraction Note: Utility of boron carbide nanotube for removal of Eriochrome blue black from wastewater: a DFT study.
Published in:
2025
By:
- Xuchun, Wang
Publication type:
Correction Notice
Retraction Note: Application of zinc oxide nano-tube as drug-delivery vehicles of anticancer drug.
Published in:
2025
By:
- Kadhim, Mustafa M.;
- Taban, Taleeb Zedan;
- Abdullaha, Sallalh Ahmed;
- Alnasoud, N.;
- Hachim, Safa K.;
- Alomar, S.
Publication type:
Correction Notice
Prediction of ADN/ANF cocrystal and its theoretical properties.
Published in:
Journal of Molecular Modeling, 2025, v. 31, n. 1, p. 1, doi. 10.1007/s00894-024-06242-2
By:
- Yu, Zhihong;
- Xu, Hanqing;
- Zhuang, Zhihua;
- Peng, Wenlian;
- Zhou, Liang;
- Zhang, Pengcheng;
- Chen, Hao;
- He, Jinyan;
- Zhang, Xinggao
Publication type:
Article
Elementary reactions for glycine production in hot and dense interstellar media from CH3COOH, HCOOH, and NH2CH.
Published in:
Journal of Molecular Modeling, 2025, v. 31, n. 1, p. 1, doi. 10.1007/s00894-024-06241-3
By:
- Pinto, César H.;
- Vieira, Isabela S.;
- Spada, Rene F. K.
Publication type:
Article
Chemical feature-based machine learning model for predicting photophysical properties of BODIPY compounds: density functional theory and quantitative structure–property relationship modeling.
Published in:
Journal of Molecular Modeling, 2025, v. 31, n. 1, p. 1, doi. 10.1007/s00894-024-06240-4
By:
- Casanola-Martin, Gerardo M.;
- Wang, Jing;
- Zhou, Jian-ge;
- Rasulev, Bakhtiyor;
- Leszczynski, Jerzy
Publication type:
Article
Description of changes in chemical bonding along the pathways of chemical reactions by deformation of the molecular electrostatic potential.
Published in:
Journal of Molecular Modeling, 2025, v. 31, n. 1, p. 1, doi. 10.1007/s00894-024-06239-x
By:
- Żurowska, Olga;
- Michalak, Artur
Publication type:
Article
DFT-based computational investigation of the structural, electronic, and thermoelectric properties of transition-metal hydride VH2.
Published in:
Journal of Molecular Modeling, 2025, v. 31, n. 1, p. 1, doi. 10.1007/s00894-024-06238-y
By:
- Qasimullah
Publication type:
Article
Correction to: First principle calculations of Janus 2D‑TiSSe as an anodic electrode in batteries of lithium, sodium, and magnesium ions.
Published in:
2025
By:
- Al‑Qurashi, Ohoud;
- Soliman, Kamal A.;
- Lgaz, Hassane;
- Safi, Zaki;
- Wazzan, Nuha
Publication type:
Correction Notice
Docking heparan sulfate-based ligands as a promising inhibitor for SARS-CoV-2.
Published in:
Journal of Molecular Modeling, 2025, v. 31, n. 1, p. 1, doi. 10.1007/s00894-024-06236-0
By:
- Benício, Luiz F. M. A.;
- Nascimento, Érica C. M.;
- Martins, João B. L.
Publication type:
Article
DFT investigations on the influence of stacking on the electronic structure, absorption, and non-linear optical properties of 3,5-bis[4-(4-methylphenylcarbonyloxy)phenyl]-1,2,4-oxadiazole.
Published in:
Journal of Molecular Modeling, 2025, v. 31, n. 1, p. 1, doi. 10.1007/s00894-024-06235-1
By:
- Fazl-Ur-Rahman, Kashifa;
- Shanker, Govindaswamy;
- Periyasamy, Ganga
Publication type:
Article
Research on the material removal mechanism of vibration-assisted nano-scratch on single-crystal GaN by molecular dynamics.
Published in:
Journal of Molecular Modeling, 2025, v. 31, n. 1, p. 1, doi. 10.1007/s00894-024-06232-4
By:
- Luo, Bin;
- Li, Yuwei;
- Miao, Jun;
- Jiao, ZhenHua;
- Fu, Youzhi;
- Shu, Rong
Publication type:
Article
Capacities of metal-doped nanocages for flutamide and cyclophosphamide delivery as anticancer drug.
Published in:
Journal of Molecular Modeling, 2025, v. 31, n. 1, p. 1, doi. 10.1007/s00894-024-06231-5
By:
- Altalbawy, Farag M. A.;
- Kaur, Irwanjot;
- Kumar, Abhishek;
- Chahar, Mamata;
- Saini, Suman;
- Hussein, Uday Abdul-Reda;
- Mohammed, Faraj;
- Abdulrahman, Mustafa Adnan;
- Kareem, Ashwaq T.;
- Al-Hedrewy, Marwea
Publication type:
Article
Computer-aided design of caffeic acid derivatives: free radical scavenging activity and reaction force.
Published in:
Journal of Molecular Modeling, 2025, v. 31, n. 1, p. 1, doi. 10.1007/s00894-024-06226-2
By:
- Morales-García, B. Carolina;
- Pérez-González, Adriana;
- Álvarez-Idaboy, J. Raúl;
- Galano, Annia
Publication type:
Article
On the prediction by density functional theory of entropies in solution within implicit solvation models.
Published in:
Journal of Molecular Modeling, 2025, v. 31, n. 1, p. 1, doi. 10.1007/s00894-024-06225-3
By:
- Castor-Villegas, Victoria;
- Tognetti, Vincent;
- Joubert, Laurent
Publication type:
Article
ETS-NOCV description of chemical bonding: from covalent bonds to non-covalent interactions.
Published in:
Journal of Molecular Modeling, 2025, v. 31, n. 1, p. 1, doi. 10.1007/s00894-024-06222-6
By:
- Kukułka, Mercedes;
- Żurowska, Olga;
- Mitoraj, Mariusz;
- Michalak, Artur
Publication type:
Article
Investigation of a novel Schiff base Catena-((μ6-(E)-2-((4-methoxy-2-oxidobenzylidene)ammonio)ethane-1-sulfonato potassium as a potential antibacterial agent.
Published in:
Journal of Molecular Modeling, 2025, v. 31, n. 1, p. 1, doi. 10.1007/s00894-024-06219-1
By:
- Yılmaz, Sümeyye Kırkıncı;
- Aşkar, Şinasi;
- Poyraz, Emine Berrin;
- Dege, Necmi;
- Ağar, Ayşen Alaman;
- Sıdden, Chinnasami
Publication type:
Article
Bifuruzan skeleton: developing new high-energy and high-density energetic materials.
Published in:
Journal of Molecular Modeling, 2025, v. 31, n. 1, p. 1, doi. 10.1007/s00894-024-06218-2
By:
- Yang, Zhanglei;
- Li, Junyan;
- Tang, Jincui;
- Luo, Wenxiu;
- Liang, Ying;
- Zhao, Tingxing;
- Zhang, Jianguo;
- Li, Hongbo;
- Wu, Jinting
Publication type:
Article
Theoretical study of Ni(0)-catalyzed intermolecular hydroamination of branched 1,3-dienes: reaction mechanism, regioselectivity, enantioselectivity, and prediction of the ligand.
Published in:
Journal of Molecular Modeling, 2025, v. 31, n. 1, p. 1, doi. 10.1007/s00894-024-06217-3
By:
- Wang, Fen;
- Chen, Changbao;
- Zhang, Feng;
- Meng, Qingxi
Publication type:
Article
Computational investigation of the phase stability, electronic, optical, phonon spectrum, and elastic behavior of layered perovskites Ca2XO4 (X = Zr, Hf) for optoelectronic applications.
Published in:
Journal of Molecular Modeling, 2025, v. 31, n. 1, p. 1, doi. 10.1007/s00894-024-06216-4
By:
- Khalil, R. M. Arif;
- Hussain, Muhammad Iqbal;
- Raza, Ali;
- Fatima, Rabail;
- Hussain, Fayyaz;
- Alam, Manawwer;
- Wahab, Rizwan;
- Ali, Muhammad;
- Nasir, Jamal Abdul
Publication type:
Article
Intercalation of the anticancer drug lenalidomide into montmorillonite for bioavailability improvement: a computational study.
Published in:
Journal of Molecular Modeling, 2025, v. 31, n. 1, p. 1, doi. 10.1007/s00894-024-06210-w
By:
- Meruvia-Rojas, Yumeida V.;
- Molina-Montes, Esther;
- Hernández-Laguna, Alfonso;
- Sainz-Díaz, C. Ignacio
Publication type:
Article
Correction to: Formation of phosphorus monoxide through the P(4S) + O2(3Σ−) → O(3P) + PO(2Π) reaction.
Published in:
2025
By:
- Gomes, Alexandre C. R.;
- Rocha, Carlos M. R.;
- Jasper, Ahren W.;
- Galvão, Breno R. L.
Publication type:
Correction Notice

Works matching IS 16102940 AND DT 2025 AND VI 31 AND IP 1

Comparative study on the reaction mechanism of 5-hydroxymethyl furfural on Pd(111) and Cu(111).

Full analysis for the optical properties of the Cs<sub>2</sub>XInBr<sub>6</sub> (X = Cu or Ag) double perovskites using both GW and Bethe–Salpeter approaches.

DFT investigation of green stabilizer reactions: curcumin in nitrocellulose-based propellants.

Retraction Note: Monitoring of COS, SO<sub>2</sub>, H<sub>2</sub>S, and CS<sub>2</sub> gases by Al<sub>24</sub>P<sub>24</sub> nanoclusters: a DFT inspection.

Density functional study of physisorption of H<sub>2</sub> molecules on scandium and yttrium decorated C<sub>20</sub> fullerene: prospect for hydrogen storage.

How does dopamine convert into norepinephrine? Insights on the key step of the reaction.

Molecular dynamics study on the nanofriction and wear mechanism of transverse grain boundaries in nickel-based alloys.

Effect of bismuth on the microstructural evolution and properties of single-crystal Fe during rolling: a molecular dynamics study.

Interaction of CO, CO<sub>2</sub>, CSO, H<sub>2</sub>O, N<sub>2</sub>O, NO, NO<sub>2</sub>, O<sub>2</sub>, ONH, and SO<sub>2</sub> gases onto BNNT(m,n)_x, (m = 3, 5, 7; n = 0, 3, 5, 7; x = 3–9).

Electronic, structural and nonlinear optical investigation of manganese carbonyl complexes of isatin derivatives by DFT.

Impact of confining hydrogen molecule inside fullerenes: A glance through DFT study.

Molecular dynamic studies of gold nanoparticles in a dental material TEGDMA.

Retraction Note: Alkali metal-doped borospherenes M@C4B32 (M = K, Na, and Li) as a highly efficient alternative for the drug delivery.

Retraction Note: The ability of twisted nanographene for removal of Pb<sup>2+</sup>, Hg<sup>2+</sup> and Cd<sup>2+</sup> ions from wastewater: Computational study.

Retraction Note: Identification and sensing of hydrogen fluoride (HF) on aluminum phosphide (Al<sub>24</sub>P<sub>24</sub>) nanocage in both gas and water phases: electronic study via density-functional theory computations.

Retraction Note: Utility of boron carbide nanotube for removal of Eriochrome blue black from wastewater: a DFT study.

Retraction Note: Application of zinc oxide nano-tube as drug-delivery vehicles of anticancer drug.

Prediction of ADN/ANF cocrystal and its theoretical properties.

Elementary reactions for glycine production in hot and dense interstellar media from CH3COOH, HCOOH, and NH2CH.

Chemical feature-based machine learning model for predicting photophysical properties of BODIPY compounds: density functional theory and quantitative structure–property relationship modeling.

Description of changes in chemical bonding along the pathways of chemical reactions by deformation of the molecular electrostatic potential.

DFT-based computational investigation of the structural, electronic, and thermoelectric properties of transition-metal hydride VH<sub>2</sub>.

Correction to: First principle calculations of Janus 2D‑TiSSe as an anodic electrode in batteries of lithium, sodium, and magnesium ions.

Docking heparan sulfate-based ligands as a promising inhibitor for SARS-CoV-2.

DFT investigations on the influence of stacking on the electronic structure, absorption, and non-linear optical properties of 3,5-bis[4-(4-methylphenylcarbonyloxy)phenyl]-1,2,4-oxadiazole.

Research on the material removal mechanism of vibration-assisted nano-scratch on single-crystal GaN by molecular dynamics.

Capacities of metal-doped nanocages for flutamide and cyclophosphamide delivery as anticancer drug.

Computer-aided design of caffeic acid derivatives: free radical scavenging activity and reaction force.

On the prediction by density functional theory of entropies in solution within implicit solvation models.

ETS-NOCV description of chemical bonding: from covalent bonds to non-covalent interactions.

Investigation of a novel Schiff base Catena-((μ<sub>6</sub>-(E)-2-((4-methoxy-2-oxidobenzylidene)ammonio)ethane-1-sulfonato potassium as a potential antibacterial agent.

Bifuruzan skeleton: developing new high-energy and high-density energetic materials.

Theoretical study of Ni(0)-catalyzed intermolecular hydroamination of branched 1,3-dienes: reaction mechanism, regioselectivity, enantioselectivity, and prediction of the ligand.

Computational investigation of the phase stability, electronic, optical, phonon spectrum, and elastic behavior of layered perovskites Ca<sub>2</sub>XO<sub>4</sub> (X = Zr, Hf) for optoelectronic applications.

Intercalation of the anticancer drug lenalidomide into montmorillonite for bioavailability improvement: a computational study.

Correction to: Formation of phosphorus monoxide through the P(<sup>4</sup>S) + O<sub>2</sub>(<sup>3</sup>Σ<sup>−</sup>) → O(<sup>3</sup>P) + PO(<sup>2</sup>Π) reaction.