Works matching IS 16102940 AND DT 2024 AND VI 30 AND IP 7

Results: 43

Thermal decomposition mechanism of HMX/HTPB hybrid explosives studied by reactive molecular dynamics.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 7, p. 1, doi. 10.1007/s00894-024-06022-y

By:

Chen, Fang;
Li, Tianhao;
Zhao, Linxiu;
Guo, Guoqi;
Dong, Ling;
Mi, Fangqi;
Jia, Xiangyu;
Ning, Ruixing;
Wang, Jianlong;
Cao, Duanlin

Publication type:

Article

Experimental exploration and DFT analysis of the kinetics and mechanism of malachite green photodegradation catalyzed by polyaniline-copper oxide nanocomposite.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 7, p. 1, doi. 10.1007/s00894-024-06039-3

By:

Boucherdoud, Ahmed;
Dahmani, Khedidja;
Seghier, Abdelkarim;
Douinat, Oukacha;
Kherroub, Djamal Eddine;
Bestani, Benaouda

Publication type:

Article

Simulation and experimental study of InN nanoparticles synthesized by ion implantation technology.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 7, p. 1, doi. 10.1007/s00894-024-06036-6

By:

Radouane, Graine;
Rafik, Chemam

Publication type:

Article

Mechanistic and kinetic insights of the formation of allene and propyne from the C3H3 reaction with water.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 7, p. 1, doi. 10.1007/s00894-024-06033-9

By:

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

Publication type:

Article

Structural and electronic properties of clathrate-like hydride: MH6 and MH9 (M = Sc, Y, La).

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 7, p. 1, doi. 10.1007/s00894-024-06034-8

By:

Luo, Ying-Xi;
Gao, Juan;
Liu, Qi-Jun;
Fan, Dai-He;
Liu, Zheng-Tang

Publication type:

Article

Novel two-dimensional HfSi2N4 monolayer with excellent bandgap modulation and electronic properties modulation.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 7, p. 1, doi. 10.1007/s00894-024-06042-8

By:

Yang, Mingyang;
Huang, Haiming;
Zhao, Wenyu

Publication type:

Article

Quantum mechanics of particles constrained to spiral curves with application to polyene chains.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 7, p. 1, doi. 10.1007/s00894-024-06030-y

By:

Anjos, Eduardo V. S.;
Pavão, Antonio C.;
da Silva, Luiz C. B.;
Bastos, Cristiano C.

Publication type:

Article

QTAIM analysis of the bonding in anionic group 6 carbonyl selenide clusters: [Se2M3(CO)10]2- (M=Cr, Mo, W).

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 7, p. 1, doi. 10.1007/s00894-024-06031-x

By:

Alhimidi, Shatha Raheem Helal;
Al-Ibadi, Muhsen Abood Muhsen;
Jabbar, Mohammed L.

Publication type:

Article

Specific interaction from different Aβ42 peptide fragments to α7nAChR-A study of molecular dynamics simulation.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 7, p. 1, doi. 10.1007/s00894-024-06032-w

By:

Gao, Xvzhi;
Guan, Yvning;
Wang, Chuanbo;
Jia, Mengke;
Ahmad, Sajjad;
Nouman, Muhammad Fahad;
Ai, Hongqi

Publication type:

Article

Computational explorations about the solvent-polarity-associated excited state proton transfer behaviors for the novel F-BSD compound.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 7, p. 1, doi. 10.1007/s00894-024-06029-5

By:

Chen, Jiahe;
Zhao, Jinfeng;
Dong, Hao

Publication type:

Article

Assessing the viability of hydrogen-based perovskites for optoelectronic and thermoelectric applications via first principle modeling.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 7, p. 1, doi. 10.1007/s00894-024-06028-6

By:

Amrani, Lemya;
Bensaid, Djillali;
Azzaz, Yahia;
Hebri, Salem;
Bendouma, Doumi;
Moulay, Noureddine;
Benkhettou, Nour-Eddine;
Rached, Habib

Publication type:

Article

Triangular graphene nanosheets, structures with extraordinary bending behavior.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 7, p. 1, doi. 10.1007/s00894-024-06021-z

By:

Mirakhory, Mozhdeh;
Khatibi, Mohammad Mahdi;
Sadeghzadeh, Sadegh

Publication type:

Article

Revisiting nucleophilicity: an index for chemical reactivity from a CDFT approach.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 7, p. 1, doi. 10.1007/s00894-024-06020-0

By:

Hoffmann, Guillaume;
Chermette, Henry;
Morell, Christophe

Publication type:

Article

Diffusion of curcumin in PLGA-based carriers for drug delivery: a molecular dynamics study.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 7, p. 1, doi. 10.1007/s00894-024-06023-x

By:

De Giorgi, Alessandro;
Bellussi, Francesco Maria;
Parlani, Stefano;
Lucisano, Andrea;
Silvestri, Emanuele;
Aryal, Susmita;
Park, Sanghyo;
Key, Jaehong;
Fasano, Matteo

Publication type:

Article

Harnessing synergistic effects in GQD@Pt(II) nanocomposites for enhanced photovoltaic performance: a computational study.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 7, p. 1, doi. 10.1007/s00894-024-06027-7

By:

Cui, Peng;
Wu, Qiulan;
Li, Zhiwei

Publication type:

Article

Coherent spin transport in a copper protein.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 7, p. 1, doi. 10.1007/s00894-024-06025-9

By:

Matsuura, Yukihito

Publication type:

Article

Microsolvation of cobalt, nickel, and copper atoms with ammonia: a theoretical study of the solvated electron precursors.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 7, p. 1, doi. 10.1007/s00894-024-06019-7

By:

Alikhani, Mohammad Esmaïl;
Madebène, Bruno;
Silvi, Bernard

Publication type:

Article

Molecular dynamics (MD) study to predict performances of a novel hexanitrohexaazaisowurtzitane/1,4-dinitroimidazole (CL-20/1,4-DNI) energetic cocrystal under different temperatures.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 7, p. 1, doi. 10.1007/s00894-024-06018-8

By:

Hang, Gui-yun;
Wang, Jin-tao;
Xue, Hai-jian;
Yu, Wen-li;
Wang, Tao;
Shen, Hui-ming

Publication type:

Article

Simulations on coal water slurry gasification by molecular dynamics method with ReaxFF.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 7, p. 1, doi. 10.1007/s00894-024-06017-9

By:

Zhou, Junjie;
Wang, Juan;
Tang, Songzhen;
Li, Zhicong;
Xu, Yanyan;
Niu, Xin

Publication type:

Article

Extraction of uranyl from spent nuclear fuel wastewater via complexation—a local vibrational mode study.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 7, p. 1, doi. 10.1007/s00894-024-06000-4

By:

Peluzo, Bárbara M. T. C.;
Moura Jr., Renaldo T.;
Kraka, Elfi

Publication type:

Article

Effect of alkyl glucoside concentration on functional group structure and adsorption characteristics of anthracite.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 7, p. 1, doi. 10.1007/s00894-024-06005-z

By:

Zuo, Peiqi;
Chen, Xiangjun;
Wang, Lin;
Li, Yibo

Publication type:

Article

Theory guided engineering of zeolite adsorbents for acaricide residue adsorption from the environment.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 7, p. 1, doi. 10.1007/s00894-024-06004-0

By:

Sifuna, Douglas;
Omwoma, Solomon;
Lagat, Silas;
Okello, Felix;
Nelson, Favour A.;
Pembere, Anthony

Publication type:

Article

Theoretical, structural, and electronic analyses of pyridin-based dyes for dye-sensitized solar cells applications.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 7, p. 1, doi. 10.1007/s00894-024-06002-2

By:

Dhivya, K. S.;
Senthilkumar, C.;
Karthika, K.;
Srinivasan, P.

Publication type:

Article

Diethylbenzene and ethyltoluene adsorption studies on novel beta antimonide phosphorus nanosheets—a first-principle study.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 7, p. 1, doi. 10.1007/s00894-024-06003-1

By:

Balaji, M. Vijay;
Chandiramouli, R.;
Nagarajan, V.

Publication type:

Article

Temperature and humidity effects on the acetone gas sensing of pristine and Pd-doped WO3 clusters: A transition state theory study.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 7, p. 1, doi. 10.1007/s00894-024-06016-w

By:

Abdulsattar, Mudar Ahmed;
Abduljalil, Hayder M.;
Abed, Hussein Hakim;
Al‑Seady, Mohammed A.

Publication type:

Article

Tunable electronic and magnetic properties of defective g-ZnO monolayer doping with non-metallic elements.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 7, p. 1, doi. 10.1007/s00894-024-06015-x

By:

Wen, Junqing;
Shi, Mengqian;
Lin, Pei;
Chen, Guoxiang;
Zhang, Jianmin

Publication type:

Article

A mechanistic study on conversion of carbon dioxide into formic acid promoted by 1-ethyl-2, 3-dimethyl-imidazolium nitrite.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 7, p. 1, doi. 10.1007/s00894-024-06013-z

By:

Bello, T. O.;
Alvim, R. S.;
Bresciani, A. E.;
Nascimento, C. A. O.;
Alves, R. M. B.

Publication type:

Article

Calculating transmembrane voltage on the electric pulse-affected cancerous cell membrane: using molecular dynamics and finite element simulations.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 7, p. 1, doi. 10.1007/s00894-024-06012-0

By:

Mirshahi, Salim;
Vahedi, Behzad;
Yazdani, Saeed Oraee;
Golab, Mahdi;
Sazgarnia, Ameneh

Publication type:

Article

First-principles study on the effect of torsional deformation on WSe2 as an anode material for calcium ion batteries.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 7, p. 1, doi. 10.1007/s00894-024-06011-1

By:

Niu, Xiaowei;
Feng, Yanyan

Publication type:

Article

Radical scavenging activity of bromophenol analogs: analysis of kinetics and mechanisms.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 7, p. 1, doi. 10.1007/s00894-024-06010-2

By:

Hachemaoui, Slemet;
Ardjani, Taki Eddine Ahmed;
Brahim, Houari;
Alvarez-Idaboy, Juan Raul

Publication type:

Article

New insights and reaction mechanisms on ZrO2 (110) surface enhanced catalytic hydrolysis of CFC-12: a density functional theory study.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 7, p. 1, doi. 10.1007/s00894-024-06008-w

By:

Zheng, Dalong;
Song, Xin

Publication type:

Article

Dielectric properties of water: a molecular dynamics study on the effects of molecule count and cutoff radius.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 7, p. 1, doi. 10.1007/s00894-024-06007-x

By:

Fuentes-Azcatl, Raúl

Publication type:

Article

The Malaria Box molecules: a source for targeting the RBD and NTD cryptic pocket of the spike glycoprotein in SARS-CoV-2.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 7, p. 1, doi. 10.1007/s00894-024-06006-y

By:

Otazu, Kewin;
Olivos-Ramirez, Gustavo E.;
Fernández-Silva, Pablo D.;
Vilca-Quispe, Julissa;
Vega-Chozo, Karolyn;
Jimenez-Avalos, Gabriel M.;
Chenet-Zuta, Manuel E.;
Sosa-Amay, Frida E.;
Cárdenas Cárdenas, Reyna G.;
Ropón-Palacios, Georcki;
Dattani, Nike;
Camps, Ihosvany

Publication type:

Article

Exploring structural phase transition, electronic and optical characteristics of optoelectronic phosphides XSiP2 (X = Mg, Cd, and Zn) through First principle computation.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 7, p. 1, doi. 10.1007/s00894-024-06001-3

By:

Drici, O.;
Semari, F.;
Meradji, H.;
Ghemid, S.;
Khenata, R.;
Ahmed, W.;
Haq, Bakhtiar Ul

Publication type:

Article

Unveiling the potential of TPA-based molecules to tune the optoelectronic properties and enhance the efficiency of dye-sensitized solar cells.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 7, p. 1, doi. 10.1007/s00894-024-05975-4

By:

Al-Atawi, Faoz H.;
Irfan, Ahmad;
Al-Sehemi, Abdullah G.

Publication type:

Article

Efficient molecular conformation generation with quantum-inspired algorithm.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 7, p. 1, doi. 10.1007/s00894-024-05962-9

By:

Li, Yunting;
Cui, Xiaopeng;
Xiong, Zhaoping;
Zou, Zuoheng;
Liu, Bowen;
Wang, Bi-Ying;
Shu, Runqiu;
Zhu, Huangjun;
Qiao, Nan;
Yung, Man-Hong

Publication type:

Article

The temperature dependence of the Hildebrand solubility parameters of selected hydrocarbon polymers and hydrocarbon solvents: a molecular dynamics investigation.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 7, p. 1, doi. 10.1007/s00894-024-05929-w

By:

Costa, Gabriel P.;
Choi, Phillip;
Stoyanov, Stanislav R.;
Liu, Qi

Publication type:

Article

Lumacaftor as a potential repurposed drug in targeting breast cancer stem cells: insights from in silico study.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 7, p. 1, doi. 10.1007/s00894-024-05990-5

By:

Pathak, Yamini;
Camps, Ihosvany;
Yadav, Manju;
Mishra, Amaresh;
Upadhyay, Jyoti;
Tripathi, Vishwas

Publication type:

Article

Quantum chemical pathways for the formation of 2,3,7,8-tetrachloro dibenzo-p-dioxin (TCDD) from 2,4,5-trichlorophenol: a mechanistic and thermo-kinetic study.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 7, p. 1, doi. 10.1007/s00894-024-05999-w

By:

Hussain, Raghibul;
Ali, Sk. Musharaf;
Pugazhenthi, Gopal;
Banerjee, Tamal

Publication type:

Article

Frustrated Lewis pair-mediated hydro-dehalogenation: crucial role of non-covalent interactions.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 7, p. 1, doi. 10.1007/s00894-024-05997-y

By:

Mondal, Himangshu;
Chattaraj, Pratim Kumar

Publication type:

Article

Molecular interactions of the Omicron, Kappa, and Delta SARS-CoV-2 spike proteins with quantum dots of graphene oxide.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 7, p. 1, doi. 10.1007/s00894-024-05996-z

By:

da Silva Arouche, Tiago;
Lobato, Julio Cesar Mendes;
dos Santos Borges, Rosivaldo;
de Oliveira, Mozaniel Santana;
de Jesus Chaves Neto, Antonio Maia

Publication type:

Article

Understanding the coupling of non-metallic heteroatoms to CO2 from a Conceptual DFT perspective.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 7, p. 1, doi. 10.1007/s00894-024-05992-3

By:

Ferrer, Maxime;
Elguero, José;
Alkorta, Ibon;
Azofra, Luis Miguel

Publication type:

Article

Molecular modeling of multi-target analogs of huperzine A and applications in Alzheimer's disease.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 7, p. 1, doi. 10.1007/s00894-024-05991-4

By:

de Sousa, Leonardo F.;
Paschoal, Diego F. S.;
Novato, Willian T. G.

Publication type:

Article