Works matching IS 16102940 AND DT 2025 AND VI 31 AND IP 5

Results: 25

Theoretical investigation of naphthodithiophene diimide derivatives as fluorescent sensors for 2,4,6-trinitrophenol detection.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 5, p. 1, doi. 10.1007/s00894-025-06366-z

By:

Luo, Leixing;
Dang, Mingxuan;
Song, Xiaoming;
Zhao, Qingxia;
Yang, Shuo;
Hou, Xiufang;
Liu, Shuai;
Ren, Yixia

Publication type:

Article

Electric field-induced modulation of VX nerve agent binding on h-BN nanotubes: a computational perspective.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 5, p. 1, doi. 10.1007/s00894-025-06367-y

By:

Makarios Paul, S. Prince;
Abisha, Nancy S.;
Duraisamy, Parimaladevi;
Selvarengan, P.;
Abiram, A.

Publication type:

Article

Local reaction condition optimization via machine learning.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 5, p. 1, doi. 10.1007/s00894-025-06365-0

By:

Song, Wenhuan;
Sun, Honggang

Publication type:

Article

Pyrolysis of bioethanol and biobutanol: A thermodynamic and kinetic study.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 5, p. 1, doi. 10.1007/s00894-025-06357-0

By:

Mukeba, Christian Tshikala;
Bilonda, Mireille Kabuyi;
Katshiatshia, Haddy Mbuyi;
Muya, Jules Tshishimbi

Publication type:

Article

A mini review on revolutionizing hydrogenation catalysis: unleashing transformative power of artificial intelligence.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 5, p. 1, doi. 10.1007/s00894-025-06376-x

By:

Mishra, Adarsh Sushil;
Lade, Vikesh Gurudas;
Barmar, Jyoti Ramesh;
Bindwal, Ankush Babarao;
Birmod, Ramesh Pandharinath

Publication type:

Article

Evolution of B13n (n = + 3 to − 3) wheel with electron injection/abstraction: an insight from electronic structure analysis.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 5, p. 1, doi. 10.1007/s00894-025-06375-y

By:

Ghosh, Sourav Ranjan;
Halder, Sasthi Charan;
Jana, Atish Dipankar

Publication type:

Article

Effect of temperature and velocity on deformation behavior and frictional properties of rough surface at the nanoscale.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 5, p. 1, doi. 10.1007/s00894-025-06374-z

By:

Tseng, Po-Han;
Bui, Thi-Xuyen;
Tsai, Sao-Kai;
Fang, Te-Hua

Publication type:

Article

Simulation study of chemical looping with oxygen uncoupling of municipal solid waste tar model compounds by ReaxFF molecular dynamics.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 5, p. 1, doi. 10.1007/s00894-025-06373-0

By:

Lu, Zhihan;
Lin, Yousheng;
Ye, Runhua;
Ge, Ya;
He, Qing

Publication type:

Article

Theoretical study of complexes based on lithium tetraamine and its fluorinated derivatives in interaction with Li−, Na−, and K− anions: study of static and dynamic NLO parameters by DFT.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 5, p. 1, doi. 10.1007/s00894-025-06370-3

By:

Zouaoui-Rabah, Mourad;
Hedidi, Madani;
Elhorri, Abdelkader M.;
Mahdjoub–Araibi, Hicham

Publication type:

Article

Kinetic and thermodynamic models for the formation of furan in thermally processed foods: A theoretical and computational study.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 5, p. 1, doi. 10.1007/s00894-025-06372-1

By:

Nelson, Peter N.;
Mulder, Willem H.

Publication type:

Article

Cl2 gas properties, temperature, and humidity effects on SnO2 sensor response: transition state theory study.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 5, p. 1, doi. 10.1007/s00894-025-06368-x

By:

Abdulsattar, Mudar Ahmed;
Almaroof, Hasan Mudar;
Al-Saraf, Wedyan Jawad

Publication type:

Article

Molecular docking of Cu(II) and Zn(II) complexes for tyrosinase inhibition and drug loading on boron nitride nanotube scaffolds using Monte Carlo simulations.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 5, p. 1, doi. 10.1007/s00894-025-06355-2

By:

Ullah, Najeeb;
Karim, Amir;
Iqbal, Muhammad;
Malekshah, Rahime Eshaghi;
Ali, Saqib;
Haribabu, Jebiti;
Hsu, Sodio C. N.

Publication type:

Article

Adsorption attributes of β-phosphoborophane nanosheets towards some vapors emitted from cosmetics—a first-principles study.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 5, p. 1, doi. 10.1007/s00894-025-06352-5

By:

Nagarajan, V.;
B., Lakshitaa;
Chandiramouli, R.

Publication type:

Article

Understanding the co-adsorption mechanism between nanoplastics and neonicotinoid insecticides from an atomistic perspective.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 5, p. 1, doi. 10.1007/s00894-025-06364-1

By:

García-Hernández, Erwin;
Torres, F. Javier;
Cortés-Arriagada, Diego;
Nochebuena, Jorge

Publication type:

Article

First principles calculations of electronic, vibrational, and thermodynamic properties of 3,6-dinitro-1,2,4,5-tetrazine biguanide.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 5, p. 1, doi. 10.1007/s00894-025-06356-1

By:

Dou, Xiao-Zong

Publication type:

Article

Theoretical study on the structures and properties of neutral and anionic molecular clusters Y6Sn0/− (n = 1—12).

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 5, p. 1, doi. 10.1007/s00894-025-06362-3

By:

Wu, Xinchun;
Yang, Jucai;
Chen, Yaqing;
Dong, Caixia

Publication type:

Article

Interaction of some phytochemical compounds with Er2O3 nanoparticle: First principle study.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 5, p. 1, doi. 10.1007/s00894-025-06361-4

By:

Akbari, Mahmood

Publication type:

Article

Investigation impact of (Ni, Cu) co-doping on the electronic, optical, magnetic, and I-V characteristics of GaP nanosheets.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 5, p. 1, doi. 10.1007/s00894-025-06359-y

By:

Motlak, Moaaed;
Nawaf, Sameer;
Al‑Jobory, Alaa A.

Publication type:

Article

Theoretical study of the nature of σ-hole regium bond between CuX/AgX/AuX and pyridine.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 5, p. 1, doi. 10.1007/s00894-025-06360-5

By:

Wu, Junyong;
Yan, Hua;
Chen, Hao;
Dai, Guoliang

Publication type:

Article

A study of asphaltene solubility and aggregation due to sulfur heteroatoms: molecular dynamics simulation.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 5, p. 1, doi. 10.1007/s00894-025-06358-z

By:

Yolchuyeva, Ulviyya J.;
Abbasov, Orhan R.;
Jafarova, Rena A.;
Hajiyeva, Gunay A.;
Rahimov, Ravan A.;
Mehdiyeva, Nazli A.;
Baloglanov, Elnur E.

Publication type:

Article

Excited-state proton transfer in the rare isoguanine-isocytosine base pair in water solution.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 5, p. 1, doi. 10.1007/s00894-025-06351-6

By:

Cherneva, Tsvetina D.;
Todorova, Mina M.;
Bakalska, Rumyana I.;
Horkel, Ernst;
Delchev, Vassil B.

Publication type:

Article

Microstructure evolution and properties of liquid Fe–P with different phosphorus content: molecular dynamic investigation.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 5, p. 1, doi. 10.1007/s00894-025-06350-7

By:

Jiang, Chunhe;
Liu, Bo;
Liang, Wang;
Zhang, Jianliang;
Li, Kejiang

Publication type:

Article

Effect of fabrication process parameters and graphene reinforcement on mechanical behaviour of additively manufactured AlSi10Mg alloy: A molecular dynamics simulation study.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 5, p. 1, doi. 10.1007/s00894-025-06354-3

By:

Srivastava, Sunita K.;
Mathivanan, N. Rajesh

Publication type:

Article

Hydrogen storage, optoelectronic, and structural properties of novel osmium hydrides.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 5, p. 1, doi. 10.1007/s00894-025-06346-3

By:

Mehmood, Shahid;
Ali, Zahid;
Khan, Shah Rukh;
Ahmad, Ashfaq;
Khan, Nasar;
Mousa, Mohamed

Publication type:

Article

Theoretical study of 2D cancer drug nanocarriers based on calcium chloride.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 5, p. 1, doi. 10.1007/s00894-025-06345-4

By:

Iken, Walid;
EL Ouafy, Hayat;
Aamor, Mouna;
Halil, Loubna;
Moudou, Mouad Boutkbout Nait;
Naciri, Soukaina;
Chriyaa, Mohamed Reda;
EL Ouafy, Tarik

Publication type:

Article

Works matching IS 16102940 AND DT 2025 AND VI 31 AND IP 5

Theoretical investigation of naphthodithiophene diimide derivatives as fluorescent sensors for 2,4,6-trinitrophenol detection.

Electric field-induced modulation of VX nerve agent binding on h-BN nanotubes: a computational perspective.

Local reaction condition optimization via machine learning.

Pyrolysis of bioethanol and biobutanol: A thermodynamic and kinetic study.

A mini review on revolutionizing hydrogenation catalysis: unleashing transformative power of artificial intelligence.

Evolution of B<sub>13</sub><sup>n</sup> (n = + 3 to − 3) wheel with electron injection/abstraction: an insight from electronic structure analysis.

Effect of temperature and velocity on deformation behavior and frictional properties of rough surface at the nanoscale.

Simulation study of chemical looping with oxygen uncoupling of municipal solid waste tar model compounds by ReaxFF molecular dynamics.

Theoretical study of complexes based on lithium tetraamine and its fluorinated derivatives in interaction with Li<sup>−</sup>, Na<sup>−</sup>, and K<sup>−</sup> anions: study of static and dynamic NLO parameters by DFT.

Kinetic and thermodynamic models for the formation of furan in thermally processed foods: A theoretical and computational study.

Cl<sub>2</sub> gas properties, temperature, and humidity effects on SnO<sub>2</sub> sensor response: transition state theory study.

Molecular docking of Cu(II) and Zn(II) complexes for tyrosinase inhibition and drug loading on boron nitride nanotube scaffolds using Monte Carlo simulations.

Adsorption attributes of β-phosphoborophane nanosheets towards some vapors emitted from cosmetics—a first-principles study.

Understanding the co-adsorption mechanism between nanoplastics and neonicotinoid insecticides from an atomistic perspective.

First principles calculations of electronic, vibrational, and thermodynamic properties of 3,6-dinitro-1,2,4,5-tetrazine biguanide.

Theoretical study on the structures and properties of neutral and anionic molecular clusters Y<sub>6</sub>S<sub>n</sub><sup>0/−</sup> (n = 1—12).

Interaction of some phytochemical compounds with Er2O3 nanoparticle: First principle study.

Investigation impact of (Ni, Cu) co-doping on the electronic, optical, magnetic, and I-V characteristics of GaP nanosheets.

Theoretical study of the nature of σ-hole regium bond between CuX/AgX/AuX and pyridine.

A study of asphaltene solubility and aggregation due to sulfur heteroatoms: molecular dynamics simulation.

Excited-state proton transfer in the rare isoguanine-isocytosine base pair in water solution.

Microstructure evolution and properties of liquid Fe–P with different phosphorus content: molecular dynamic investigation.

Effect of fabrication process parameters and graphene reinforcement on mechanical behaviour of additively manufactured AlSi10Mg alloy: A molecular dynamics simulation study.

Hydrogen storage, optoelectronic, and structural properties of novel osmium hydrides.

Theoretical study of 2D cancer drug nanocarriers based on calcium chloride.