Works matching IS 16102940 AND DT 2021 AND VI 27 AND IP 9

Results: 40

Interaction of glyphosate in matrices of cellulose and diethylaminoethyl cellulose biopolymers: theoretical viewpoint of the adsorption process.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 9, p. 1, doi. 10.1007/s00894-021-04894-y

By:

de Aguiar Filho, Sílvio Quintino;
Costa, Adão Marcos Ferreira;
dos Santos Pereira, Anna Karla;
Cavallini, Grasiele Soares;
Pereira, Douglas Henrique

Publication type:

Article

Density functional theory studies of the antioxidants—a review.

Published in:

2021

By:

Mahmoudi, Samira;
Dehkordi, Mehrdad Mohammadpour;
Asgarshamsi, Mohammad Hossein

Publication type:

Literature Review

Comparative studies of C7H10N2 pyridine and C7H10N2S pyrrole for optoelectronic applications by mBJ approach.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 9, p. 1, doi. 10.1007/s00894-021-04890-2

By:

Bashi, M.;
Aliabad, Hossein Asghar Rahnamaye;
Samsami, M.

Publication type:

Article

Defective GaAs nanoribbon–based biosensor for lung cancer biomarkers: a DFT study.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 9, p. 1, doi. 10.1007/s00894-021-04889-9

By:

Tarun, Tarun;
Singh, Paramjot;
Kaur, Harmandar;
Walia, Gurleen Kaur;
Randhawa, Deep Kamal Kaur;
Choudhary, B. C.

Publication type:

Article

Hydrogen sulfide molecule adsorbed on doped graphene: a first-principles study.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 9, p. 1, doi. 10.1007/s00894-021-04888-w

By:

Wang, Zhenjia;
Shen, Tao;
Feng, Yue;
Liu, Chi;
Gong, Aina;
Liu, Hongchen

Publication type:

Article

Fe@B6H6 aggregates: from simple building blocks to graphene analogue.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 9, p. 1, doi. 10.1007/s00894-021-04887-x

By:

Wang, Chao;
Chen, Qiyue;
Hou, Jianhua;
Duan, Qian

Publication type:

Article

Simple, reliable, and universal metrics of molecular planarity.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 9, p. 1, doi. 10.1007/s00894-021-04884-0

By:

Lu, Tian

Publication type:

Article

A molecular dynamics study of protein denaturation induced by sulfonate-based surfactants.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 9, p. 1, doi. 10.1007/s00894-021-04882-2

By:

Poghosyan, Armen H.;
Shahinyan, Aram A.;
Kirakosyan, Gayane R.;
Ayvazyan, Naira M.;
Mamasakhlisov, Yevgeni S.;
Papoian, Garegin A.

Publication type:

Article

Pharmacophore modeling and 3D-QSAR study for the design of novel α-synuclein aggregation inhibitors.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 9, p. 1, doi. 10.1007/s00894-021-04881-3

By:

Yang, Jixia;
Hu, Jiajing;
Zhang, Gongzheng;
Qin, Li;
Wen, Hongliang;
Tang, Yun

Publication type:

Article

Chemical study of fused ring tetrazine derivatives as possible high energy density materials (HEDMs).

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 9, p. 1, doi. 10.1007/s00894-021-04880-4

By:

Jiang, Yuhe;
Luo, Yuqin;
Liu, Jia;
Zhang, Lu;
Wu, Jinting;
Li, Hongbo;
Zhang, Jianguo

Publication type:

Article

HMX/NMP cocrystal explosive: first-principles calculations.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 9, p. 1, doi. 10.1007/s00894-021-04879-x

By:

Du, Yi-Hua;
Liu, Fu-Sheng;
Liu, Qi-Jun;
Tang, Bin;
Zhong, Mi;
Zhang, Ming-Jian

Publication type:

Article

Quantum mechanical investigations of mechanical and thermodynamic properties of SiC and ZrO2 ceramics.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 9, p. 1, doi. 10.1007/s00894-021-04878-y

By:

Novir, Samaneh Bagheri;
Aram, Mohammad Reza

Publication type:

Article

Computational investigation, comparative approaches, molecular structural, vibrational spectral, non-covalent interaction (NCI), and electron excitations analysis of benzodiazepine derivatives.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 9, p. 1, doi. 10.1007/s00894-021-04877-z

By:

Sarala, S.;
Geetha, S. K.;
Muthu, S.;
Irfan, Ahmad

Publication type:

Article

Laser performance and investigation of the optimal density functional and the dependence of the basis sets for (E, E)-2,5-bis (3,4-dimethoxystyryl) pyrazine (BDP) molecule.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 9, p. 1, doi. 10.1007/s00894-021-04876-0

By:

Sakr, Mahmoud A. S.;
Gawad, Sayed A. Abdel;
El-Daly, Samy A.;
Kana, Maram T. H. Abou;
Ebeid, El-Zeiny M.

Publication type:

Article

Theoretical study on the grafting reaction of maleimide containing 2-hydroxy-benzophenone onto polyethylene.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 9, p. 1, doi. 10.1007/s00894-021-04874-2

By:

Zhang, Hui;
Deng, Chi;
Du, Xia;
Shang, Yan;
Zhao, Hong;
Wang, Xuan;
Han, Baozhong;
Li, Zesheng

Publication type:

Article

Detection of 1,1 dimethylhydrazine by graphene oxide: first principles study.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 9, p. 1, doi. 10.1007/s00894-021-04873-3

By:

Hao-yang, Wang;
Ying, Jia;
Jing-xin, Xiao

Publication type:

Article

The influence of the environment in chemical reactivity: the HCOOH formation from the H2O + CO reaction.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 9, p. 1, doi. 10.1007/s00894-021-04872-4

By:

Alves, Esdras;
Franco, Maurício P.;
Pilling, Sergio;
Machado, Francisco B. C.;
Spada, Rene F. K.

Publication type:

Article

Study of the molybdenum dichalcogenide crystals: recent developments and novelty of the P-MoS2 structure.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 9, p. 1, doi. 10.1007/s00894-021-04871-5

By:

Samanian, Maryam;
Ghatee, Mohammad Hadi

Publication type:

Article

Isomerization energies and surface electrostatic potential analyses on nitriles and isocyanides.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 9, p. 1, doi. 10.1007/s00894-021-04870-6

By:

Zhao, Yanyun;
Cheng, Xueli

Publication type:

Article

Titanium-benzene complex as a molecular oxide adsorbent: a first principles approach.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 9, p. 1, doi. 10.1007/s00894-021-04869-z

By:

Ingale, Nilesh;
Tavhare, Priyanka;
Solimannejad, Mohammad;
Chaudhari, Ajay

Publication type:

Article

Chikungunya nsP4 homology modeling reveals a common motif with Zika and Dengue RNA polymerases as a potential therapeutic target.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 9, p. 1, doi. 10.1007/s00894-021-04868-0

By:

Reyes-Gastellou, Abraham;
Jiménez-Alberto, Alicia;
Castelán-Vega, Juan Arturo;
Aparicio-Ozores, Gerardo;
Ribas-Aparicio, Rosa María

Publication type:

Article

Tuning the optoelectronic properties of triphenylamine (TPA) based small molecules by modifying central core for photovoltaic applications.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 9, p. 1, doi. 10.1007/s00894-021-04867-1

By:

Zahid, Saba;
Rasool, Alvina;
Shehzad, Rao Aqil;
Bhatti, Ijaz Ahmad;
Iqbal, Javed

Publication type:

Article

Study on the mechanism of the effect of temperature on the decomposition reaction of SFn (n = 1–6) under discharge conditions.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 9, p. 1, doi. 10.1007/s00894-021-04866-2

By:

Yang, Minghao;
Yan, Jing;
Xu, Mengyuan;
Geng, Yingsan;
Liu, Zhiyuan;
Wang, Jianhua

Publication type:

Article

Simulation and computational study of graphene oxide nano-carriers, absorption, and release of the anticancer drug of camptothecin.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 9, p. 1, doi. 10.1007/s00894-021-04865-3

By:

Moradi, Omid;
Mahdavian, Leila

Publication type:

Article

Bulk and surface theoretical investigation of Nb-doped δ-FeOOH as a promising bifunctional catalyst.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 9, p. 1, doi. 10.1007/s00894-021-04864-4

By:

Lacerda, Lívia C. T.;
Pires, Maíra S.;
Oliveira, Igor S. S.;
.Silva, Telles C.;
de Castro, Alexandre Alves;
Corrêa, Silviana;
Vaiss, Viviane S.;
Ramalho, Teodorico C.

Publication type:

Article

Removal of hydrogen sulfide from a binary mixture with methane gas, using IRMOF-1: a theoretical investigation.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 9, p. 1, doi. 10.1007/s00894-021-04863-5

By:

Rodrigues, Nailton M.;
dos Santos, Lucas J.;
Rodrigues, Edna S. M.;
Martins, João B. L.

Publication type:

Article

Electronic, optical, and vibrational properties of B3N3H6 from first-principles calculations.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 9, p. 1, doi. 10.1007/s00894-021-04862-6

By:

Gan, Yun-Dan;
Qin, Han;
Liu, Fu-Sheng;
Liu, Zheng-Tang;
Jiang, Cheng-Lu;
Liu, Qi-Jun

Publication type:

Article

Fully relativistic study of polyatomic closed shell E121X3 (X = F, Cl, Br) molecules: effects of Gaunt interaction, relativistic effects and advantages of an exact-two component (X2C) hamiltonian.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 9, p. 1, doi. 10.1007/s00894-021-04861-7

By:

Pinheiro, Alan Sena;
Gargano, Ricardo;
Santos, Paulo Henrique Gomes dos;
de Macedo, Luiz Guilherme Machado

Publication type:

Article

Electrochemical sensing behavior of graphdiyne nanoflake towards uric acid: a quantum chemical approach.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 9, p. 1, doi. 10.1007/s00894-021-04860-8

By:

Asif, Misbah;
Sajid, Hasnain;
Ayub, Khurshid;
Gilani, Mazhar Amjad;
Akhter, Mohammed Salim;
Mahmood, Tariq

Publication type:

Article

Unveiling the structure of GPI-anchored protein of Malassezia globosa and its pathogenic role in pityriasis versicolor.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 9, p. 1, doi. 10.1007/s00894-021-04853-7

By:

Aghaei Gharehbolagh, Sanaz;
Mafakher, Ladan;
Salehi, Zahra;
Asgari, Yazdan;
Hashemi, Seyed Jamal;
Mahmoudi, Shahram;
Nasimi, Maryam;
Rezaie, Sassan

Publication type:

Article

Ab initio study of photocatalytic characteristics of graphitic carbon nitride assisted by oxalic acid.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 9, p. 1, doi. 10.1007/s00894-021-04858-2

By:

Ri, Mun-Hyok;
Ri, Hyok-Mo;
Ri, Un-Son;
Kim, Kyong-Il;
Kim, Nam-Hyok;
Sin, Yun-Sop

Publication type:

Article

Investigating the site-, regio-, and stereo-selectivities of the reactions between organic azide and 7-heteronorbornadiene: a DFT mechanistic study.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 9, p. 1, doi. 10.1007/s00894-021-04857-3

By:

Atta-Kumi, Joshua;
Pipim, George Baffour;
Tia, Richard;
Adei, Evans

Publication type:

Article

Effect of SWCNT volume fraction on the viscosity of water-based nanofluids.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 9, p. 1, doi. 10.1007/s00894-021-04856-4

By:

Namarvari, Hossein;
Razmara, Naiyer;
Meneghini, Julio Romano;
Miranda, Caetano Rodrigues

Publication type:

Article

Mathematical energy minimization model for joining boron nitride fullerene with several BN nanostructures.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 9, p. 1, doi. 10.1007/s00894-021-04855-5

By:

Alshammari, Nawa A.

Publication type:

Article

Mechanism on redistribution synthesis of dichlorodimethylsilane by AlCl3/ZSM–5(3T)@γ–Al2O3 core-shell catalyst.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 9, p. 1, doi. 10.1007/s00894-021-04859-1

By:

Cheng, Yongbing;
Wang, Yan;
Li, Suying;
Shen, Mengsha;
Huang, Hongkun;
Liao, Mengyin;
Peng, Jiaxi;
Ding, Shunmin;
Chen, Xi;
Xu, Wenyuan;
Yang, Shaoming

Publication type:

Article

Topomer-CoMFA proposed as a tool to construct dual EGFR/HER-2 models.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 9, p. 1, doi. 10.1007/s00894-021-04852-8

By:

de Paula, Heberth;
Angelo, Rafaela Molina;
Honorio, Kathia Maria

Publication type:

Article

Theoretical research on cage-like furazan-based energetic compounds and its derivatives.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 9, p. 1, doi. 10.1007/s00894-021-04849-3

By:

Huang, Yan;
Zhan, Le-Wu;
Zhang, Qian;
Hou, Jing;
Li, Bin-Dong

Publication type:

Article

DFT study of new organic materials based on PEDOT and 4-[2-(2-N, N-dihydroxy amino thiophene) vinyl] benzenamine.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 9, p. 1, doi. 10.1007/s00894-021-04827-9

By:

Mveme, Côme Damien Désiré;
Nya, Fridolin Tchangnwa;
Ejuh, Geh Wilson;
Malloum, Alhadji;
Conradie, Jeanet;
Ndjaka, Jean Marie Bienvenu

Publication type:

Article

Assigning secondary structure in proteins using AI.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 9, p. 1, doi. 10.1007/s00894-021-04825-x

By:

Antony, Jisna Vellara;
Madhu, Prayagh;
Balakrishnan, Jayaraj Pottekkattuvalappil;
Yadav, Hemant

Publication type:

Article

Theoretical design and preparation research of molecularly imprinted polymers for steviol glycosides.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 9, p. 1, doi. 10.1007/s00894-021-04819-9

By:

Zhu, Yajie;
Ding, Yan;
Tian, Dongxu;
Li, Yan;
Zhuang, Linwu;
Wang, Yinpeng;
Xiao, Wei;
Zhu, Jingbo

Publication type:

Article