Works matching IS 16102940 AND DT 2025 AND VI 31 AND IP 2

Results: 35

Plasma-driven synthesis of nitrogen-doped graphene: unveiling the reaction mechanism and kinetic insights.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 2, p. 1, doi. 10.1007/s00894-025-06297-9

By:

Dong, Chuanhao;
Li, Minglin;
Yang, Hai;
Huang, Yanyi;
Wu, Bo;
Hong, Ruoyu

Publication type:

Article

Molecular dynamics work on thermal conductivity of SiGe nanotubes.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 2, p. 1, doi. 10.1007/s00894-025-06293-z

By:

Huang, Yao;
Tan, Cong;
Wan, Jing;
Zhang, Lan;
Rong, Yan

Publication type:

Article

Effect of composition, temperature, and grain size on mechanical behavior and deformation mechanism of lightweight magnesium alloy.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 2, p. 1, doi. 10.1007/s00894-025-06292-0

By:

Bui, Thi-Xuyen;
Lu, Yu-Sheng;
Tsai, Sheng-Hsiang;
Fang, Te-Hua

Publication type:

Article

A theoretical study on the mechanism and rate constants of luteolin and selenium dioxide.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 2, p. 1, doi. 10.1007/s00894-025-06291-1

By:

Chen, Zhi;
Zhou, Cai Hua;
Wei, Ya Rong;
Sun, Zhi Hui;
Deng, Ling Juan

Publication type:

Article

Monolayer MoS2 with S vacancy defects doped with Group V non-metallic elements (N, P, As): a first-principles study.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 2, p. 1, doi. 10.1007/s00894-025-06290-2

By:

Zhang, Junxiang;
Zhao, Xia;
Yang, Yan;
Cui, Jiayu

Publication type:

Article

Molecular dynamics simulation of CL-20 based high temperature resistant PBX.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 2, p. 1, doi. 10.1007/s00894-025-06287-x

By:

Chen, Ya-fang;
Wang, Bao-guo;
Wang, Chun-guang

Publication type:

Article

Investigating the decomposition mechanism of DNAN/DNB cocrystal explosive under high temperature using ReaxFF/lg molecular dynamics simulations.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 2, p. 1, doi. 10.1007/s00894-025-06281-3

By:

Li, Xin-yi;
Wang, Bao-guo;
Chen, Ya-fang;
Mao, ·Jian-sen;
Du, ·Ji-hang;
Yang, Li

Publication type:

Article

Quantum chemical studies of carbon-based graphene-like nanostructures: from benzene to coronene.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 2, p. 1, doi. 10.1007/s00894-025-06285-z

By:

Soares Vanny, Alberto;
da Silva Gonçalves, Arlan

Publication type:

Article

Solvent influence on the optical absorption, frontier molecular orbitals, and electronic structure of 1-bromo adamantane.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 2, p. 1, doi. 10.1007/s00894-025-06284-0

By:

Aravindhan, R.;
Ummal Momeen, M.;
Hu, Jianping

Publication type:

Article

Computational investigation of the perylene-TCNQ complex: effects of chalcogen and fluorine substitutions.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 2, p. 1, doi. 10.1007/s00894-025-06283-1

By:

Bajpai, Shubham;
Behera, Raghu Nath

Publication type:

Article

Insights into the adsorption mechanisms of VOCs molecules on non-oxidized and oxidized SnO2 (110) monolayer: DFT analysis.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 2, p. 1, doi. 10.1007/s00894-025-06282-2

By:

Soumane, Mouad;
Lahlou, Houda;
Fazouan, Nejma

Publication type:

Article

DFT study of the binary intermetallic compound NdMn2 in different polytypic phases.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 2, p. 1, doi. 10.1007/s00894-025-06286-y

By:

Murad, Murad;
Ali, Zahid;
Mehmood, Shahid

Publication type:

Article

Correction to: Constructing, in silico, molecular self‑aggregates and micro‑hydrated complexes of oxirene and thiirene.

Published in:

2025

By:

Lande, Dipali N.;
Gejji, Shridhar P.;
Pathak, Rajeev K.

Publication type:

Correction Notice

Computational insight into the formation of cation-π/cation-lone pair complexes between 3d-metal (II) ions and furan.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 2, p. 1, doi. 10.1007/s00894-025-06279-x

By:

Saha, Bapan

Publication type:

Article

A coarse-grained molecular dynamics simulation on the mechanical and thermal properties of natural rubber composites reinforced by fullerene nanoparticles.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 2, p. 1, doi. 10.1007/s00894-025-06278-y

By:

Li, Qing;
Zeng, Fanlin;
Cui, Jianzheng;
Guo, Hongyu

Publication type:

Article

Synergizing Monte Carlo simulations and experimental insights for efficient cationic dye removal using natural fluorapatite.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 2, p. 1, doi. 10.1007/s00894-025-06277-z

By:

El Mrabet, Imane;
Ameziane El Hassani, Anouar;
Hsini, Abdelghni;
El Gaidoumi, Abdelali;
Tanji, Karim;
Chaouki, Zineb;
Ebn Touhami, Mohamed;
Shaim, Abdelillah;
Zaitan, Hicham

Publication type:

Article

Prediction of endohedral borafullerenes X@B32C36 (X = CH4, BH4−, H2O, and NH3) with a B32C36 shell isovalent with C60.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 2, p. 1, doi. 10.1007/s00894-024-06276-6

By:

Zhang, Ting;
Gao, Cai-Yue;
Zhao, Xiao-Ni;
Han, Gao-Yi;
Li, Si-Dian

Publication type:

Article

Density functional theory study of hydrogen and oxygen reactions on NiO(100) and Ce doped NiO(100).

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 2, p. 1, doi. 10.1007/s00894-024-06275-7

By:

Yang, Bingxing;
Zhang, Rong;
Sun, Yunjie

Publication type:

Article

In silico-based investigation of the molecular mechanism of Artocarpus communis seed hexane fraction against metabolic syndrome.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 2, p. 1, doi. 10.1007/s00894-024-06274-8

By:

Elbasyouni, Amel;
Prabhu, Dhamodharan;
Akindoyin, Emmanuel Oluwatofunmi;
Adebiyi, Victor Gbolahan;
Aremu, Blessing Misturat;
Ilori, Cornelius Toluwase;
Olagookun, Favour Inijesunimi;
Ogunlakin, Akingbolabo Daniel;
Adesanya, Enitan Omobolanle

Publication type:

Article

Transition state theoretical modelling of molecular diffusion within the narrow pores of brewsterite zeolite.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 2, p. 1, doi. 10.1007/s00894-024-06273-9

By:

Feng, Yali;
Zhao, Fang;
Yang, Xiaofeng

Publication type:

Article

Molecular structure characteristic of coals of different rank.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 2, p. 1, doi. 10.1007/s00894-024-06272-w

By:

Shang, Xiulin;
Wei, Zhongqi;
Tang, Di;
Zhang, Zhijun

Publication type:

Article

Theoretical study on highly nitrated sensitive pyrazole isomers in the presence of external electric field.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 2, p. 1, doi. 10.1007/s00894-024-06271-x

By:

Bo, Mengjie;
Gao, Zikai;
Gu, Zhihui;
Ma, Congming;
Ma, Peng

Publication type:

Article

Molecular dynamic simulation study on the influence of heating rate on the thermal decomposition process of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB).

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 2, p. 1, doi. 10.1007/s00894-024-06270-y

By:

Wei, Xianfeng;
Sha, Shan;
Duan, Qingying

Publication type:

Article

The influence of temperature and pressure on the self-diffusion characteristics and mechanical sensitivity of DNTF: a molecular dynamics study.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 2, p. 1, doi. 10.1007/s00894-024-06269-5

By:

Li, Chen;
He, Biao;
Wang, Jingyan;
Li, Yaning;
Tang, Linjing;
Han, Zhiwei

Publication type:

Article

Study on the modulation mechanism of the optoelectronic properties based on common electrode metal atom adsorption on graphene/MoTe2.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 2, p. 1, doi. 10.1007/s00894-024-06268-6

By:

Li, Jiabin;
Yang, Nan;
Fan, Zenghui;
Wang, Jiang;
Lei, Yinghang

Publication type:

Article

Structure and dynamics of piperidinium based amino acid ionic liquids: a computational investigation.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 2, p. 1, doi. 10.1007/s00894-024-06266-8

By:

Dubey, Khusboo;
Behera, Raghu Nath

Publication type:

Article

Thermophysical properties of graphene reinforced with polymethyl methacrylate nanoparticles for technological applications: a molecular model.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 2, p. 1, doi. 10.1007/s00894-024-06264-w

By:

López-Chávez, Ernesto;
Peña-Castañeda, Yesica A.;
Garcia-Quiroz, Alberto;
Góngora, José A. I. Díaz;
de Landa Castillo-Alvarado, Fray

Publication type:

Article

Computational analysis of linear chain of holey nanographene and their molecular characterizations.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 2, p. 1, doi. 10.1007/s00894-024-06261-z

By:

Prabhu, S.;
Arulperumjothi, M.;
Salu, S.;
Jose, Bibin K.

Publication type:

Article

TransConv: convolution-infused transformer for protein secondary structure prediction.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 2, p. 1, doi. 10.1007/s00894-024-06259-7

By:

Das, Sayantan;
Ghosh, Subhayu;
Jana, Nanda Dulal

Publication type:

Article

Hybrid molecular-scale and continuum modeling of two-dimensional flow between inhomogeneous solid surfaces and its application to the thrust bearing.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 2, p. 1, doi. 10.1007/s00894-024-06258-8

By:

Shao, Xiaoying;
Huang, Chen;
Zhang, Yongbin

Publication type:

Article

A prediction model for electrical strength of gaseous medium based on molecular reactivity descriptors and machine learning method.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 2, p. 1, doi. 10.1007/s00894-024-06254-y

By:

Luo, Lingyun;
Yang, Shuai;
Yang, Zhao;
Xia, Hanyi;
Xiao, Jixiong;
Wang, Hang

Publication type:

Article

Comment on: "Energy spectrum of selected diatomic molecules (H2, CO, I2, NO) by the resolution of Schrödinger equation for combined potentials via NUFA method".

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 2, p. 1, doi. 10.1007/s00894-024-06257-9

By:

Fernández, Francisco M.

Publication type:

Article

A comprehensive study of the influence of non-covalent interactions on electron density redistribution during the reaction between acetic acid and methylamine.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 2, p. 1, doi. 10.1007/s00894-024-06249-9

By:

Aroule, Olivier;
Zins, Emilie-Laure

Publication type:

Article

π-π stacking interactions in tryptophan-lumiflavin-tyrosine: a structural model for riboflavin insertion into riboflavin-binding protein.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 2, p. 1, doi. 10.1007/s00894-024-06233-3

By:

Marincean, Simona;
Al-Modhafir, Moina;
Lawson, Daniel B.

Publication type:

Article

Towards a unified fold-cusp model for bond polarity scaling: electron rearrangements in the pyrolytic isomerization of cubane to cyclooctatetraene.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 2, p. 1, doi. 10.1007/s00894-024-06229-z

By:

Ayarde-Henríquez, Leandro;
Guerra, Cristian;
Pérez, Patricia;
Chamorro, Eduardo

Publication type:

Article

Works matching IS 16102940 AND DT 2025 AND VI 31 AND IP 2

Plasma-driven synthesis of nitrogen-doped graphene: unveiling the reaction mechanism and kinetic insights.

Molecular dynamics work on thermal conductivity of SiGe nanotubes.

Effect of composition, temperature, and grain size on mechanical behavior and deformation mechanism of lightweight magnesium alloy.

A theoretical study on the mechanism and rate constants of luteolin and selenium dioxide.

Monolayer MoS<sub>2</sub> with S vacancy defects doped with Group V non-metallic elements (N, P, As): a first-principles study.

Molecular dynamics simulation of CL-20 based high temperature resistant PBX.

Investigating the decomposition mechanism of DNAN/DNB cocrystal explosive under high temperature using ReaxFF/lg molecular dynamics simulations.

Quantum chemical studies of carbon-based graphene-like nanostructures: from benzene to coronene.

Solvent influence on the optical absorption, frontier molecular orbitals, and electronic structure of 1-bromo adamantane.

Computational investigation of the perylene-TCNQ complex: effects of chalcogen and fluorine substitutions.

Insights into the adsorption mechanisms of VOCs molecules on non-oxidized and oxidized SnO<sub>2</sub> (110) monolayer: DFT analysis.

DFT study of the binary intermetallic compound NdMn<sub>2</sub> in different polytypic phases.

Correction to: Constructing, in silico, molecular self‑aggregates and micro‑hydrated complexes of oxirene and thiirene.

Computational insight into the formation of cation-π/cation-lone pair complexes between 3d-metal (II) ions and furan.

A coarse-grained molecular dynamics simulation on the mechanical and thermal properties of natural rubber composites reinforced by fullerene nanoparticles.

Synergizing Monte Carlo simulations and experimental insights for efficient cationic dye removal using natural fluorapatite.

Prediction of endohedral borafullerenes X@B<sub>32</sub>C<sub>36</sub> (X = CH<sub>4</sub>, BH<sub>4</sub><sup>−</sup>, H<sub>2</sub>O, and NH<sub>3</sub>) with a B<sub>32</sub>C<sub>36</sub> shell isovalent with C<sub>60</sub>.

Density functional theory study of hydrogen and oxygen reactions on NiO(100) and Ce doped NiO(100).

In silico-based investigation of the molecular mechanism of Artocarpus communis seed hexane fraction against metabolic syndrome.

Transition state theoretical modelling of molecular diffusion within the narrow pores of brewsterite zeolite.

Molecular structure characteristic of coals of different rank.

Theoretical study on highly nitrated sensitive pyrazole isomers in the presence of external electric field.

Molecular dynamic simulation study on the influence of heating rate on the thermal decomposition process of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB).

The influence of temperature and pressure on the self-diffusion characteristics and mechanical sensitivity of DNTF: a molecular dynamics study.

Study on the modulation mechanism of the optoelectronic properties based on common electrode metal atom adsorption on graphene/MoTe<sub>2</sub>.

Structure and dynamics of piperidinium based amino acid ionic liquids: a computational investigation.

Thermophysical properties of graphene reinforced with polymethyl methacrylate nanoparticles for technological applications: a molecular model.

Computational analysis of linear chain of holey nanographene and their molecular characterizations.

TransConv: convolution-infused transformer for protein secondary structure prediction.

Hybrid molecular-scale and continuum modeling of two-dimensional flow between inhomogeneous solid surfaces and its application to the thrust bearing.

A prediction model for electrical strength of gaseous medium based on molecular reactivity descriptors and machine learning method.

Comment on: "Energy spectrum of selected diatomic molecules (H2, CO, I2, NO) by the resolution of Schrödinger equation for combined potentials via NUFA method".

A comprehensive study of the influence of non-covalent interactions on electron density redistribution during the reaction between acetic acid and methylamine.

π-π stacking interactions in tryptophan-lumiflavin-tyrosine: a structural model for riboflavin insertion into riboflavin-binding protein.

Towards a unified fold-cusp model for bond polarity scaling: electron rearrangements in the pyrolytic isomerization of cubane to cyclooctatetraene.