Works matching IS 16102940 AND DT 2024 AND VI 30 AND IP 8

Results: 59

Study on the regulation of ε-CL-20 by an external electric field.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 8, p. 1, doi. 10.1007/s00894-024-06093-x

By:

Chen, Jun;
Xu, Jiani;
Xiao, Tingting;
Ma, Peng;
Ma, Congming

Publication type:

Article

Investigating the impact of two representative nitro explosives on the thermal decomposition mechanism of DNTF through ab initio molecular dynamics.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 8, p. 1, doi. 10.1007/s00894-024-06094-w

By:

Han, Zhiwei;
Wang, Jingyan;
Zhang, Xinyue;
Li, Yaning;
He, Biao

Publication type:

Article

Combined DFT and Monte Carlo simulation studies of potential corrosion inhibition properties of coumarin derivatives.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 8, p. 1, doi. 10.1007/s00894-024-06090-0

By:

Omer, Rebaz Anwar;
Azeez, Yousif Hussein;
Kareem, Rebaz Obaid;
Ahmed, Lana Omer;
Safin, Damir A.

Publication type:

Article

Predicting immune response targets in orthoflaviviruses through sequence homology and computational analysis.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 8, p. 1, doi. 10.1007/s00894-024-06088-8

By:

Are, Venkata N.;
Roy, Rajarshi;
Dhanda, Sandeep Kumar;
Neema, Sanchit;
Sahu, Neha Rani;
Adithya, Nitin;
Tiwari, Ritudhwaj;
Kar, Parimal;
Nayak, Debasis

Publication type:

Article

DRML-Ensemble: drug repurposing method based on feature construction of multi-layer ensemble.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 8, p. 1, doi. 10.1007/s00894-024-06087-9

By:

Zhang, Mengfei;
He, Hongjian;
Xie, Jiang;
Nie, Qing

Publication type:

Article

Correction to: Investigating the optical properties and electronic structure of gallium phosphide nanotubes doped with arsenic via implementing first-principles calculations.

Published in:

2024

By:

Nawaf, Sameer;
Rzaij, Jamal M.;
Al-Jobory, Alaa A.;
Motlak, Moaaed

Publication type:

Correction Notice

Molecular dynamics study on the physical compatibility of SEBS/plasticizer blend systems.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 8, p. 1, doi. 10.1007/s00894-024-06085-x

By:

Yang, Weilu;
Chen, Xu;
Song, Xiuduo;
Hu, Yiwen;
Pei, Jiangfeng;
Chen, Junbo

Publication type:

Article

Compositional transferability of deep learning potentials: a case study for LiCl–KCl melt.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 8, p. 1, doi. 10.1007/s00894-024-06084-y

By:

Zakiryanov, Dmitry

Publication type:

Article

Insight into the interaction between amino acids and SO2: Detailed bonding modes.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 8, p. 1, doi. 10.1007/s00894-024-06083-z

By:

Yang, Yue;
Yu, Jialing;
Jiang, Xiankai;
Lai, Keqiang;
Miao, Junjian

Publication type:

Article

A DFT study on the heterolytic bond cleavage of hydrazones under cathodic conditions in acetonitrile.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 8, p. 1, doi. 10.1007/s00894-024-06082-0

By:

Lawrence, Mark A. W.

Publication type:

Article

Remarkable enhancement of the nonlinear optical behavior towards asymmetric substituted D–π–A dithiophene–based compounds.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 8, p. 1, doi. 10.1007/s00894-024-06081-1

By:

Haq, Saadia;
Tariq, Areej;
Naz, Salma;
Abid, Saba;
Akhtar, Muhammad Nadeem;
Bullo, Saifullah;
Alhokbany, Norah;
Ahmed, Sarfraz

Publication type:

Article

Mechanistic investigation of methanol-to-olefins conversion catalyzed by H-ZSM-5 zeolite: a DFT study.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 8, p. 1, doi. 10.1007/s00894-024-06080-2

By:

Pang, Ke;
Ren, Ruipeng;
Lv, Yongkang;
Wang, Gui-Chang

Publication type:

Article

Theoretical insights into enantioselective [2 + 1] cyclopropanation reactions of diazo compounds with electron-deficient olefins.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 8, p. 1, doi. 10.1007/s00894-024-06079-9

By:

Liu, Xudong;
Zhu, Ruyu;
Yang, Yongsheng;
Xue, Ying;
Xu, Dingguo

Publication type:

Article

Effects of the concentration of seeds, finite time-dependent supersaturations, and viscosity on the crystallization kinetics of monosodium urate monohydrate.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 8, p. 1, doi. 10.1007/s00894-024-06078-w

By:

Sousa, L. M.;
Rizzi, L. G.

Publication type:

Article

Exploring the nonlinear optical properties of hypoxanthinium salts: a structural and computational analysis.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 8, p. 1, doi. 10.1007/s00894-024-06077-x

By:

Athmani, Hamza;
Direm, Amani;
Osório, Francisco A. P.;
Valverde, Clodoaldo

Publication type:

Article

First-principles calculation of structural, electronic, optical, and mechanical properties of SrVO3.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 8, p. 1, doi. 10.1007/s00894-024-06076-y

By:

Qiu, Zhi-Yuan;
Li, Wen-Guang;
Liu, Qi-Jun;
Liu, Zheng-Tang

Publication type:

Article

Predicting the thermal decomposition temperature of energetic materials from a simple model.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 8, p. 1, doi. 10.1007/s00894-024-06075-z

By:

Zhang, Xuan;
Liu, Qi-Jun;
Liu, Fu-Sheng;
Liu, Zheng-Tang

Publication type:

Article

A quantum mechanistic investigation into the unusual reactions of nitrilimine and nitrile oxide with 2,3,4,5-tetraphenylcyclopentadienone.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 8, p. 1, doi. 10.1007/s00894-024-06074-0

By:

Akonor, Benjamin G.;
Aniagyei, Albert;
Kwawu, Caroline R.;
Amankwah, Gabriel;
Menkah, Elliot S.;
Adei, Evans

Publication type:

Article

Exploring ethylene insertion reaction mechanism in nickel complexes: a comparative study by the reaction force and reaction electronic flux in molecular and SiO2-supported catalysts.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 8, p. 1, doi. 10.1007/s00894-024-06073-1

By:

Ortega, Daniela E.;
Cortés-Arriagada, Diego

Publication type:

Article

The influence of basis sets and ansatze building to quantum computing in chemistry.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 8, p. 1, doi. 10.1007/s00894-024-06072-2

By:

Porto, Caio M.;
Nome, Rene Alfonso;
Morgon, Nelson H.

Publication type:

Article

PBAT is biodegradable but what about the toxicity of its biodegradation products?

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 8, p. 1, doi. 10.1007/s00894-024-06066-0

By:

Martínez, Ana;
Perez-Sanchez, Emiliano;
Caballero, Alexis;
Ramírez, Rodrigo;
Quevedo, Esperanza;
Salvador-García, Diana

Publication type:

Article

KLD: a program to elucidate the localization of the Fermi and Coulomb holes in molecular systems.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 8, p. 1, doi. 10.1007/s00894-024-06070-4

By:

Bedoya, Valeria;
Rodríguez, Vladimir;
Rincón, Luis;
Zambrano, Cesar;
Seijas, Luis;
Torres, F. Javier

Publication type:

Article

Molecular dynamics simulations in pre-polymerization mixtures for peptide recognition.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 8, p. 1, doi. 10.1007/s00894-024-06069-x

By:

Polania, Laura C.;
Jiménez, Verónica A.

Publication type:

Article

Temperature dependence of the near infrared absorption spectrum of single-wall carbon nanotubes dispersed by sodium dodecyl sulfate in aqueous solution: experiments and molecular dynamics study.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 8, p. 1, doi. 10.1007/s00894-024-06068-y

By:

Valleroy, Corey;
d'Ambrosio, Rosa;
Blanc, Christophe;
Anglaret, Eric;
Firlej, Lucyna;
Wexler, Carlos

Publication type:

Article

Uncovering potential CDK9 inhibitors from natural compound databases through docking-based virtual screening and MD simulations.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 8, p. 1, doi. 10.1007/s00894-024-06067-z

By:

Singh, Pooja;
Kumar, Vikas;
Jung, Tae Sung;
Lee, Jeong Sang;
Lee, Keun Woo;
Hong, Jong Chan

Publication type:

Article

The use of constrained methods to analyze the molecular reactivity and to define a new type of pseudo atoms.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 8, p. 1, doi. 10.1007/s00894-024-06071-3

By:

Cedillo, Andrés;
Martínez-Aguilar, José-Remy

Publication type:

Article

Ab initio MO study on direct production of H2O, N2O and CO3 from the respective CH2OO "Bee-sting-like" attack at H2, N2 and CO2.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 8, p. 1, doi. 10.1007/s00894-024-06065-1

By:

Trac, Hue-Phuong;
Lin, Ming-Chang

Publication type:

Article

Potential of V-Si72, V-C72, and V-Al36N36 as catalysts for oxygen reduction reaction.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 8, p. 1, doi. 10.1007/s00894-024-06064-2

By:

Li, Dujuan

Publication type:

Article

Phographene as a new carbon allotrope for adsorption and detection of SO2, AsH3, NO2, CF3H, and CO2 air pollutant gaseous species.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 8, p. 1, doi. 10.1007/s00894-024-06063-3

By:

Yadav, Anupam;
Mustafa, Mohammed Ahmed;
Suleman, Amina Dawood;
Al-Shami, Karar R.;
Mahdi, Morug Salih;
Al-Tameemi, Ahmed Read;
Ramadan, Montather F.;
Yousif, Zainab Sadeq;
Joui, Raheem;
Khuder, Shahad Abdulhadi;
Alhadrawi, Merwa

Publication type:

Article

Impact of the chemical insertion of the dimethylamino group on the electronic and optical properties of the 4-(methoxyphenyl acetonitrile) monomer (MPA): a DFT theoretical investigation.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 8, p. 1, doi. 10.1007/s00894-024-06062-4

By:

Chemek, Mourad;
Rhouma, F. I. H.;
Chemek, Marouane;
Safi, Zaki;
Kadi, Ammar;
Naili, Salem;
Wazzan, Nuha;
Kamel, Alimi

Publication type:

Article

In silico-guided discovery and in vitro validation of novel sugar-tethered lysinated carbon nanotubes for targeted drug delivery of doxorubicin.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 8, p. 1, doi. 10.1007/s00894-024-06061-5

By:

Thakur, Chanchal Kiran;
Martins, Fábio G.;
Karthikeyan, Chandrabose;
Bhal, Subhasmita;
Kundu, Chanakya Nath;
Moorthy, N. S. Hari Narayana;
Sousa, Sérgio F.

Publication type:

Article

Study of the antidiabetic mechanism of berberine compound on FOXO1 transcription factor through molecular docking and molecular dynamics simulations.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 8, p. 1, doi. 10.1007/s00894-024-06060-6

By:

Maksum, Iman Permana;
Rustaman, Rustaman;
Deawati, Yusi;
Rukayadi, Yaya;
Utami, Ayudiah Rizki;
Nafisa, Zahra Khira

Publication type:

Article

Quantum phase transitions in one-dimensional nanostructures: a comparison between DFT and DMRG methodologies.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 8, p. 1, doi. 10.1007/s00894-024-06059-z

By:

Pauletti, T.;
Sanino, M.;
Gimenes, L.;
Carvalho, I. M.;
França, V. V.

Publication type:

Article

Energetics of the OH radical H-abstraction reactions from simple aldehydes and their geminal diol forms.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 8, p. 1, doi. 10.1007/s00894-024-06058-0

By:

Salta, Zoi;
Schaefer, Thomas;
Tasinato, Nicola;
Kieninger, Martina;
Katz, Aline;
Herrmann, Hartmut;
Ventura, Oscar N.

Publication type:

Article

Effect of strain on the photoelectric properties of molybdenum ditelluride under vacancy defects: a DFT investigation.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 8, p. 1, doi. 10.1007/s00894-024-06057-1

By:

Dai, Ying;
Liu, Guili;
Zhang, Guoying

Publication type:

Article

Computer-aided drug design supporting sunscreen research: a showcase study using previously synthesized hybrid UV filter-antioxidant compounds.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 8, p. 1, doi. 10.1007/s00894-024-06056-2

By:

dos Santos, Gustavo Alencar;
Gomes, João Victor Teixeira;
da Silva, Anne Cherem Peixoto;
dos Santos, Jean Leandro;
Bello, Murilo Lamim;
Santos, Bianca Aloise Maneira Corrêa

Publication type:

Article

Enhanced molecular first hyperpolarizabilities with Reichardt's type of zwitterions: a computational study on roles of various monocyclic aromatic bridges.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 8, p. 1, doi. 10.1007/s00894-024-06055-3

By:

Pant, Divya;
Sitha, Sanyasi

Publication type:

Article

Molecular dynamics study on the thermal properties of DGEBA/DETA/Ag/SWCNT-Ag composite materials.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 8, p. 1, doi. 10.1007/s00894-024-06054-4

By:

Wang, Yunkai;
Jing, Danlei;
Xiong, Zikai;
Yu, Chunxiu;
Li, Wei;
Huang, Jianguo;
Sun, Zhi

Publication type:

Article

Molecular dynamics simulation on crystal morphology of NH4ClO4.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 8, p. 1, doi. 10.1007/s00894-024-06053-5

By:

Wang, Shuya;
Liu, Yifan;
Wang, Jianhua;
Chen, Jinjian;
Liu, Yucun

Publication type:

Article

Investigating the optical properties and electronic structure of gallium phosphide nanotubes doped with arsenic via implementing first-principles calculations.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 8, p. 1, doi. 10.1007/s00894-024-06047-3

By:

Nawaf, Sameer;
Rzaij, Jamal M.;
Al-Jobory, Alaa A.;
Motlak, Moaaed

Publication type:

Article

Prediction method of pharmacokinetic parameters of small molecule drugs based on GCN network model.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 8, p. 1, doi. 10.1007/s00894-024-06051-7

By:

Yang, Zhihua;
Wang, Ying;
Du, Getao;
Zhan, Yonghua;
Zhan, Wenhua

Publication type:

Article

Effects of isotropic stress on the band structure elastic, optical, thermal, and x-ray diffraction properties of TiSnO3.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 8, p. 1, doi. 10.1007/s00894-024-06050-8

By:

Sahar, M. Sana Ullah;
Khan, M. Ijaz;
Zaidi, S. M. Junaid;
Ali, Syed Mansoor;
Qaisrani, Mumtaz A.;
Fawy, Khaled Fahmi

Publication type:

Article

Investigating the potential of monocyclic B9N9 and C18 rings for the electrochemical sensing, and adsorption of carbazole-based anti-cancer drug derivatives: DFT-based first-principle study.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 8, p. 1, doi. 10.1007/s00894-024-06049-1

By:

Niamat, Yumna;
Yaqoob, Junaid;
Khan, Muhammad Usman;
Hussain, Riaz;
Gilani, Mazhar Amjad;
Hassan, Abrar Ul;
Ahamad, Tansir

Publication type:

Article

Exploring Bacillus species xylanases for industrial applications: screening via thermostability and reaction modelling.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 8, p. 1, doi. 10.1007/s00894-024-06048-2

By:

S.G, Sree Agash;
Rajasekaran, R.

Publication type:

Article

Ab initio investigation of the geometrical behavior in solution and electronic structure of the anion complexes [bis(1,3-dithiole-2-thione-4,5-dithiolate)M], for M = Bi(III), Sb(III), and Zn(II).

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 8, p. 1, doi. 10.1007/s00894-024-06052-6

By:

Menezes, Heloisa N. S.;
Júnior, Henrique C. S.;
Ferreira, Glaucio B.

Publication type:

Article

Mechanism, thermochemistry, and kinetics of formation of PhC(O)H and HOPhC(O)H during unimolecular decomposition of P-PhC(O2•)HPhOH.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 8, p. 1, doi. 10.1007/s00894-024-06046-4

By:

Poskrebyshev, Gregory A.

Publication type:

Article

Computational studies on a selection of phosphite esters as antioxidants for polymeric materials.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 8, p. 1, doi. 10.1007/s00894-024-06045-5

By:

Karthika, A. M.;
Thomas, Tiju;
Augustine, Cyril

Publication type:

Article

Impact of SOFC anode carbon deposition and hydrogen adsorption on the cell performance by molecular simulation.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 8, p. 1, doi. 10.1007/s00894-024-06044-6

By:

Lai, Hsin-Yi;
Cheng, Ding-Yi;
Chan, Yen-Hsin

Publication type:

Article

A theoretical study of surface lithium effects on the [111] SiC nanowires as anode materials.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 8, p. 1, doi. 10.1007/s00894-024-06043-7

By:

Tang, Xin;
Yan, Wanjun;
Gao, Tinghong;
Wang, Junjie;
Liu, Yutao;
Qin, Xinmao

Publication type:

Article

Selective adhesion of nitrogen-containing toxic gasses on hexagonal boron phosphide monolayer: a computational study.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 8, p. 1, doi. 10.1007/s00894-024-06041-9

By:

Zhang, Yuanyuan;
Yan, Xiaolei;
Mahal, Ahmed;
Saraswat, Shelesh Krishna;
Kaur, Harpreet;
Obaidullah, Ahmad J.;
Alawaideh, Yazen M.;
Hussein, Talib Kh.;
Elawady, Ahmed

Publication type:

Article