Works matching IS 16102940 AND DT 2025 AND VI 31 AND IP 4

Results: 24

DFT study of electronic and optical properties of pentacene derivatives.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 4, p. 1, doi. 10.1007/s00894-025-06347-2

By:

Hadi, Hayder M.

Publication type:

Article

Deformation and phase transformation of dual-phase Ti under tension and compression process.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 4, p. 1, doi. 10.1007/s00894-025-06349-0

By:

Ngo, Thi-Thuy Binh;
Nguyen, Van-Thuc;
Fang, Te-Hua

Publication type:

Article

The influence of external electric field on the structure of pentazole ionic salt.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 4, p. 1, doi. 10.1007/s00894-025-06353-4

By:

Zhang, Peng;
Chu, YuQin;
Zhu, Yang;
Ma, CongMing;
Ma, Peng

Publication type:

Article

Structure and properties of pentazole ionic salts.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 4, p. 1, doi. 10.1007/s00894-025-06348-1

By:

Zhu, Yang;
Zhang, Peng;
Chu, YuQin;
Gu, Zhihui;
Gao, Zikai;
Bo, Mengjie;
Ma, CongMing;
Ma, Peng

Publication type:

Article

In silico study of a new class of DNA fluorescent probes: docking, molecular dynamics and quantum chemistry calculations.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 4, p. 1, doi. 10.1007/s00894-025-06342-7

By:

Henkin, Guilherme Saldanha;
Gnoatto, Simone Cristina Baggio;
Defferrari, Diego;
de Araújo, Bruno Bercini;
Gonçalves, Paulo Fernando Bruno;
Netz, Paulo Augusto

Publication type:

Article

Structural insights into molecular and cellular level FXR binding potentials of GW4064 and LY2562175 hybrids by multi in silico modelling analyses.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 4, p. 1, doi. 10.1007/s00894-025-06336-5

By:

Banerjee, Tanmoy;
Mitra, Soumya;
Sar, Shuvam;
Halder, Amit Kumar;
Panda, Parthasarathi;
Ghosh, Nilanjan

Publication type:

Article

Molecular dynamics method to predict the effects of temperature and strain rate on mechanical properties of Aluminum/Copper superalloy.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 4, p. 1, doi. 10.1007/s00894-025-06341-8

By:

Yazdani, Mostafa;
Ghassemi, Aazam;
Shahgholi, Mohamad;
Fesharaki, Javad Jafari;
Galehdari, Seyed Ali

Publication type:

Article

Investigation of product formation in the H + H2C = C = CH reaction: a comparison of experimental and theoretical kinetics.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 4, p. 1, doi. 10.1007/s00894-025-06325-8

By:

Trang, Hoang T. T.;
Thuong, Nghiem T.;
Pham, Tien V.

Publication type:

Article

Theoretical study of the interaction of the potentially toxic contaminants Hg2+, CH3Hg+, CH3CH2Hg+, and C6H5Hg+ with a B3O3 monolayer matrix

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 4, p. 1, doi. 10.1007/s00894-025-06339-2

By:

Bihain, Murielly Fernanda Ribeiro;
Gomes, Ellane Jacqueline Coelho Moreira;
dos Santos Pereira, Anna Karla;
Pereira, Douglas Henrique

Publication type:

Article

Computational study of nitrogen-rich hexaazaadamantane cage compounds as potential energetic materials.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 4, p. 1, doi. 10.1007/s00894-025-06344-5

By:

Sharma, Anjali;
Guin, Mridula

Publication type:

Article

Theoretical investigation of dual hydrogen-bonding interactions and ESIDPT mechanism associated with halogen substituted 2,5-bis(4,5-diphenyl-1H-imidazol-2-yl)benzene-1,4-diol derivatives.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 4, p. 1, doi. 10.1007/s00894-025-06343-6

By:

Pan, Jiaoni;
Zhao, Jinfeng;
Chen, Jiahe

Publication type:

Article

Computable properties of selected monomeric acylphloroglucinols with anticancer and/or antimalarial activities and first-approximation docking study.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 4, p. 1, doi. 10.1007/s00894-025-06299-7

By:

Tshilande, Neani;
Mammino, Liliana

Publication type:

Article

Simulation study on the influence of typical wave profiles on HMX with nanovoids hotspot temperature and decomposition reaction.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 4, p. 1, doi. 10.1007/s00894-025-06337-4

By:

Chang, Lizhen;
Yao, Wenkai;
Yu, Yin;
Ge, Nina

Publication type:

Article

Atomistic insights into the humidity response of nanocellulose: a molecular dynamics study.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 4, p. 1, doi. 10.1007/s00894-025-06340-9

By:

Gao, Bingjie;
Wang, Haojun;
Wan, Jing;
Yin, Hang

Publication type:

Article

Theoretical evidence of the CO2 reduction by a Mo-based complex: a DFT study based on the reaction force decomposed into four components.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 4, p. 1, doi. 10.1007/s00894-025-06335-6

By:

Martínez-Araya, Jorge I.

Publication type:

Article

Interactions of flavonoid and coumarin derivative compounds with transforming growth factor-beta receptor 1 (TGF-βR1): integrating virtual screening, molecular dynamics, maximum common substructure, and ADMET approaches in the treatment of idiopathic pulmonary fibrosis

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 4, p. 1, doi. 10.1007/s00894-025-06338-3

By:

Istifli, Erman Salih;
Netz, Paulo A.

Publication type:

Article

Investigating the mechanisms of ethanol-induced disruption of COVID-19 lipid bilayers through molecular dynamics simulations.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 4, p. 1, doi. 10.1007/s00894-025-06332-9

By:

Kordzadeh, Azadeh;
SA, Ahmad Ramazani

Publication type:

Article

The effect of pressure on the mechanical properties of hydroxyl-terminated polybutadiene-based propellants.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 4, p. 1, doi. 10.1007/s00894-025-06329-4

By:

Guo, Tao;
Chen, Zhong-e;
He, Tieshan;
Li, Cheng;
Xie, Shejuan;
Wang, Ning

Publication type:

Article

LeScore: a scoring function incorporating hydrogen bonding penalty for protein–ligand docking.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 4, p. 1, doi. 10.1007/s00894-025-06328-5

By:

Xie, Aowei;
Zhao, Guangjian;
Liang, Huicong;
Gao, Ting;
Gao, Xinru;
Hou, Ning;
Wei, Fengjiao;
Li, Jiajie;
Zhao, Hongtao;
Xu, Ximing

Publication type:

Article

Exploring the explosive potential of 2,3-dihydrofuran derivatives as novel insensitive high-energy density materials.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 4, p. 1, doi. 10.1007/s00894-025-06334-7

By:

P. M., Fasila;
Ameen, Rahana;
A. R., Biju

Publication type:

Article

First-principles studies of the SCl2 adsorption on the doped boron phosphide monolayer.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 4, p. 1, doi. 10.1007/s00894-025-06333-8

By:

Sosa, Akari Narayama;
Esteban Gómez, Sandra;
Moreno Hernández, Juan Carlos;
García Toral, Dolores;
Hernández Cocoletzi, Gregorio

Publication type:

Article

Interaction of tautomers of doxorubicin with guanine-cytosine base pair: a density functional theory study.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 4, p. 1, doi. 10.1007/s00894-025-06331-w

By:

Kashyap, Angarag;
Choudhury, Kripangkar;
Mazumdar, Pradyumna;
Choudhury, Diganta

Publication type:

Article

Structure and dynamics of anacardic acid in hexane, ethanol, and carbon tetrachloride: a molecular dynamics investigation.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 4, p. 1, doi. 10.1007/s00894-025-06320-z

By:

Patil, Ritesh K.;
Das, Rontu;
Kundu, Debashis

Publication type:

Article

Advances in the modelling and simulation of high-energy density materials.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 4, p. 1, doi. 10.1007/s00894-025-06288-w

By:

Xi, Hong-Wei;
Dev, S Prabu;
Lim, Kok Hwa

Publication type:

Article

Works matching IS 16102940 AND DT 2025 AND VI 31 AND IP 4

DFT study of electronic and optical properties of pentacene derivatives.

Deformation and phase transformation of dual-phase Ti under tension and compression process.

The influence of external electric field on the structure of pentazole ionic salt.

Structure and properties of pentazole ionic salts.

In silico study of a new class of DNA fluorescent probes: docking, molecular dynamics and quantum chemistry calculations.

Structural insights into molecular and cellular level FXR binding potentials of GW4064 and LY2562175 hybrids by multi in silico modelling analyses.

Molecular dynamics method to predict the effects of temperature and strain rate on mechanical properties of Aluminum/Copper superalloy.

Investigation of product formation in the H + H<sub>2</sub>C = C = CH reaction: a comparison of experimental and theoretical kinetics.

Theoretical study of the interaction of the potentially toxic contaminants Hg<sup>2+</sup>, CH<sub>3</sub>Hg<sup>+</sup>, CH<sub>3</sub>CH<sub>2</sub>Hg<sup>+</sup>, and C<sub>6</sub>H<sub>5</sub>Hg<sup>+</sup> with a B<sub>3</sub>O<sub>3</sub> monolayer matrix

Computational study of nitrogen-rich hexaazaadamantane cage compounds as potential energetic materials.

Theoretical investigation of dual hydrogen-bonding interactions and ESIDPT mechanism associated with halogen substituted 2,5-bis(4,5-diphenyl-1H-imidazol-2-yl)benzene-1,4-diol derivatives.

Computable properties of selected monomeric acylphloroglucinols with anticancer and/or antimalarial activities and first-approximation docking study.

Simulation study on the influence of typical wave profiles on HMX with nanovoids hotspot temperature and decomposition reaction.

Atomistic insights into the humidity response of nanocellulose: a molecular dynamics study.

Theoretical evidence of the CO2 reduction by a Mo-based complex: a DFT study based on the reaction force decomposed into four components.

Interactions of flavonoid and coumarin derivative compounds with transforming growth factor-beta receptor 1 (TGF-βR1): integrating virtual screening, molecular dynamics, maximum common substructure, and ADMET approaches in the treatment of idiopathic pulmonary fibrosis

Investigating the mechanisms of ethanol-induced disruption of COVID-19 lipid bilayers through molecular dynamics simulations.

The effect of pressure on the mechanical properties of hydroxyl-terminated polybutadiene-based propellants.

LeScore: a scoring function incorporating hydrogen bonding penalty for protein–ligand docking.

Exploring the explosive potential of 2,3-dihydrofuran derivatives as novel insensitive high-energy density materials.

First-principles studies of the SCl<sub>2</sub> adsorption on the doped boron phosphide monolayer.

Interaction of tautomers of doxorubicin with guanine-cytosine base pair: a density functional theory study.

Structure and dynamics of anacardic acid in hexane, ethanol, and carbon tetrachloride: a molecular dynamics investigation.

Advances in the modelling and simulation of high-energy density materials.