Works matching IS 16102940 AND DT 2021 AND VI 27 AND IP 11

Results: 33

Correction to: Influence of polyethylene glycol plasticizer on the structural and electronic properties of PEO-NaI complex: a density functional study.

Published in:

2021

By:

Gupta, Shivani;
Gupta, Abhishek Kumar;
Pandey, B. K.;
Verma, Mohan L.

Publication type:

Correction Notice

Principle component analysis for nonlinear optical properties of thiophene-based metal complexes.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 11, p. 1, doi. 10.1007/s00894-021-04967-y

By:

Anu;
Srivastava, Anurag;
Khan, Mohd.Shahid

Publication type:

Article

How does nintedanib overcome cancer drug-resistant mutation of RET protein-tyrosine kinase: insights from molecular dynamics simulations.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 11, p. 1, doi. 10.1007/s00894-021-04964-1

By:

Cao, Shu;
Jiang, Xu;
Tan, Changbin;
Fu, Ming;
Xiong, Wenqing;
Ji, Dong;
Lv, Jun

Publication type:

Article

Phenylethanoid glycosides as a possible COVID-19 protease inhibitor: a virtual screening approach.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 11, p. 1, doi. 10.1007/s00894-021-04963-2

By:

Bernardi, Mario;
Ghaani, Mohammad Reza;
Bayazeid, Omer

Publication type:

Article

Non-covalent interactions of cysteine onto C60, C59Si, and C59Ge: a DFT study.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 11, p. 1, doi. 10.1007/s00894-021-04960-5

By:

Doust Mohammadi, Mohsen;
Abdullah, Hewa Y.

Publication type:

Article

Adsorption and diffusion of magnesium on nitrogen-doped Mo2C monolayer.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 11, p. 1, doi. 10.1007/s00894-021-04958-z

By:

Fan, Kaimin;
Ni, Jiangfeng;
Tang, Jing

Publication type:

Article

In silico characterization, docking, and simulations to understand host–pathogen interactions in an effort to enhance crop production in date palms.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 11, p. 1, doi. 10.1007/s00894-021-04957-0

By:

Alazmi, Meshari;
Alshammari, N.;
Alanazi, Naimah A.;
Sulieman, Abdel Moneim E.

Publication type:

Article

Are HOMO–LUMO gaps reliable indicators of explosive impact sensitivity?

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 11, p. 1, doi. 10.1007/s00894-021-04956-1

By:

Politzer, Peter;
Murray, Jane S.

Publication type:

Article

Corrosion inhibition performance of azelaic acid dihydrazide: a molecular dynamics and Monte Carlo simulation study.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 11, p. 1, doi. 10.1007/s00894-021-04955-2

By:

Abdelmalek, Matine;
Barhoumi, Ali;
Byadi, Said;
El idrissi, Mohammed;
Salah, Mohammed;
Tounsi, Abdessamad;
El Ouardi, El Mokhtar;
El Alaoui El Abdallaoui, Habib;
Zeroual, Abdellah

Publication type:

Article

Organic dyes based on selenophene for efficient dye-sensitized solar cell.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 11, p. 1, doi. 10.1007/s00894-021-04953-4

By:

Bouaamlat, Hussam;
Abram, Tayeb;
Bouachrine, Mohammed;
Abarkan, Mustapha

Publication type:

Article

Substituent effects on the regium-π stacking interactions between Au6 cluster and substituted benzene.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 11, p. 1, doi. 10.1007/s00894-021-04944-5

By:

Zhao, Qiang

Publication type:

Article

Effects of Si/Al ratio on structure, modulus of elasticity, and density in N-A-S-H geopolymer: a molecular dynamics simulation based on novel macromolecular model.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 11, p. 1, doi. 10.1007/s00894-021-04951-6

By:

Noorpour, Mojtaba;
Tarighat, Amir

Publication type:

Article

Adsorption characteristics of citric acid on Fe3O4 (001), (011), and (111) surfaces.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 11, p. 1, doi. 10.1007/s00894-021-04950-7

By:

Ri, Mun-Hyok;
Ri, Un-Son;
Kim, Yong-Nam;
Sin, Yun-Sop;
Chon, Myong-Jun

Publication type:

Article

Zirconium (IV)-3-hydroxy-2-tolyl-4H-chromen-4-one complex—the analytical and DFT studies.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 11, p. 1, doi. 10.1007/s00894-021-04949-0

By:

Dhonchak, Chetna;
Agnihotri, Nivedita;
Kumar, Akshay

Publication type:

Article

Direct orange 26 dye environmental degradation: experimental studies (UV, mass, and thermal) in comparison with computational exploration hydrogen bonding analysis of TD-DFT calculations.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 11, p. 1, doi. 10.1007/s00894-021-04945-4

By:

Abo-Ayad, Zahraa A.;
Zayed, Mohamed A.;
Noamaan, Mahmoud A.

Publication type:

Article

Molecular structure, interactions, and antimicrobial properties of curcumin-PLGA Complexes—a DFT study.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 11, p. 1, doi. 10.1007/s00894-021-04952-5

By:

Ganesan, Mahendiraprabu;
Paranthaman, Selvarengan

Publication type:

Article

Adsorption performance of modified graphene toward Ti: a first-principles investigation.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 11, p. 1, doi. 10.1007/s00894-021-04942-7

By:

Chen, Jiaojiao;
Shen, Tao;
Liu, Hongchen

Publication type:

Article

DFT calculations to investigate silver ions as a virucide from SARS-CoV-2.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 11, p. 1, doi. 10.1007/s00894-021-04941-8

By:

Rodrigues, Jocelia Silva Machado;
Rodrigues, Aldimar Machado;
do Nascimento Souza, Divanizia;
de Novais, Erico Raimundo Pereira;
Rodrigues, Alzeir Machado;
de Oliveira, Glaura Caroena Azevedo;
de Lima Ferreira Novais, Andrea

Publication type:

Article

Computational study of electronic properties of X-doped hexagonal boron nitride (h-BN): X = (Li, Be, Al, C, Si).

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 11, p. 1, doi. 10.1007/s00894-021-04938-3

By:

Asif, Qurat ul Ain;
Hussain, Akhtar;
Kashif, Muhammad;
Tayyab, Muhammad;
Rafique, Hafiz Muhammad

Publication type:

Article

Vibrational frequencies and intramolecular force constants for cisplatin: assessing the role of the platinum basis set and relativistic effects.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 11, p. 1, doi. 10.1007/s00894-021-04937-4

By:

de Almeida, Caroline A.;
Pinto, Larissa P. N. M.;
Dos Santos, Hélio F.;
Paschoal, Diego F. S.

Publication type:

Article

Molecular electronics behaviour of l-aspartic acid using symmetrical metal electrodes.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 11, p. 1, doi. 10.1007/s00894-021-04936-5

By:

Sikri, Gaurav;
Sawhney, Ravinder Singh

Publication type:

Article

Fundamental frequency analysis of endohedrally functionalized carbon nanotubes with metallic nanowires: a molecular dynamics study.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 11, p. 1, doi. 10.1007/s00894-021-04933-8

By:

Ajori, S.;
Haghighi, S.;
Parsapour, H.;
Ansari, R.

Publication type:

Article

Photoexcitation of oxazine 170 dye in aqueous solution: TD-DFT study.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 11, p. 1, doi. 10.1007/s00894-021-04931-w

By:

Kostjukov, Victor V.

Publication type:

Article

Application of borophene as catechol sensor: a computational study.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 11, p. 1, doi. 10.1007/s00894-021-04929-4

By:

Yang, Ruoyu;
Wu, Chao;
Ebrahimiasl, Saeideh

Publication type:

Article

Morphology prediction of 1,3,5,7-tetranitro-1,3,5,7-tetrazocane (HMX) crystal in dimethyl sulfoxide (DMSO) solvent with different models using molecular dynamics simulation.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 11, p. 1, doi. 10.1007/s00894-021-04926-7

By:

He, Lei;
Chen, Fang;
Li, Jun;
Ren, Yuanyuan;
Chen, Yao;
Jia, Fangshuo;
Zhou, Tao;
Cao, Duanlin;
Wang, Jianlong;
An, Chongwei;
Li, Xiaodong;
Liu, Pingping

Publication type:

Article

Difference in the binding mechanisms of ABT-263/43b with Bcl-xL/Bcl-2: computational perspective on the accurate binding free energy analysis.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 11, p. 1, doi. 10.1007/s00894-021-04924-9

By:

Li, Hao;
Dong, Shuheng;
Duan, Lili

Publication type:

Article

Repurposing drug molecule against SARS-Cov-2 (COVID-19) through molecular docking and dynamics: a quick approach to pick FDA-approved drugs.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 11, p. 1, doi. 10.1007/s00894-021-04923-w

By:

Farhat, Nabeela;
Khan, Asad U.

Publication type:

Article

Tuning the optoelectronic properties of ZOPTAN core-based derivatives by varying acceptors to increase efficiency of organic solar cell.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 11, p. 1, doi. 10.1007/s00894-021-04922-x

By:

Salim, Maham;
Rafiq, Mahira;
El-Badry, Yaser A.;
Khera, Rasheed Ahmad;
Khalid, Muhammad;
Iqbal, Javed

Publication type:

Article

On the Stabilization of Carbynes Encapsulated in Penta-Graphene Nanotubes: a DFT Study.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 11, p. 1, doi. 10.1007/s00894-021-04918-7

By:

Rocha, Rafael Alencar;
Santos, Renato Batista dos;
Júnior, Luiz Antonio Ribeiro;
Aguiar, Acrisio Lins

Publication type:

Article

On the formation of CN bonds in Titan's atmosphere—a unified reaction valley approach study.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 11, p. 1, doi. 10.1007/s00894-021-04917-8

By:

Freindorf, Marek;
Beiranvand, Nassim;
Delgado, Alexis A. A.;
Tao, Yunwen;
Kraka, Elfi

Publication type:

Article

Evaluation of hydrogen bonds formation in the selected rare sugars based on 6-31G* and 6–311 + + G(d,p) basis sets.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 11, p. 1, doi. 10.1007/s00894-021-04916-9

By:

Mosapour Kotena, Zahrabatoul;
Razi, Mozhan;
Ahmadi, Sara

Publication type:

Article

Study of the conformation and hydrogen bonds of the p-tetrasulfonatothiacalix[4]arene pentasodium salt by vibrational spectroscopy and DFT.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 11, p. 1, doi. 10.1007/s00894-021-04905-y

By:

Furer, Victor L.;
Vandyukov, Alexandr E.;
Kleshnina, Sofya R.;
Solovieva, Svetlana E.;
Antipin, Igor S.;
Kovalenko, Valery I.

Publication type:

Article

An integrated molecular modeling protocol for drug screening based on conceptual density functional theory and chemoinformatics for the study of marine cyclopeptides.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 11, p. 1, doi. 10.1007/s00894-021-04901-2

By:

Flores-Holguín, Norma;
Frau, Juan;
Glossman-Mitnik, Daniel

Publication type:

Article

Works matching IS 16102940 AND DT 2021 AND VI 27 AND IP 11

Correction to: Influence of polyethylene glycol plasticizer on the structural and electronic properties of PEO-NaI complex: a density functional study.

Principle component analysis for nonlinear optical properties of thiophene-based metal complexes.

How does nintedanib overcome cancer drug-resistant mutation of RET protein-tyrosine kinase: insights from molecular dynamics simulations.

Phenylethanoid glycosides as a possible COVID-19 protease inhibitor: a virtual screening approach.

Non-covalent interactions of cysteine onto C<sub>60</sub>, C<sub>59</sub>Si, and C<sub>59</sub>Ge: a DFT study.

Adsorption and diffusion of magnesium on nitrogen-doped Mo<sub>2</sub>C monolayer.

In silico characterization, docking, and simulations to understand host–pathogen interactions in an effort to enhance crop production in date palms.

Are HOMO–LUMO gaps reliable indicators of explosive impact sensitivity?

Corrosion inhibition performance of azelaic acid dihydrazide: a molecular dynamics and Monte Carlo simulation study.

Organic dyes based on selenophene for efficient dye-sensitized solar cell.

Substituent effects on the regium-π stacking interactions between Au<sub>6</sub> cluster and substituted benzene.

Effects of Si/Al ratio on structure, modulus of elasticity, and density in N-A-S-H geopolymer: a molecular dynamics simulation based on novel macromolecular model.

Adsorption characteristics of citric acid on Fe3O4 (001), (011), and (111) surfaces.

Zirconium (IV)-3-hydroxy-2-tolyl-4H-chromen-4-one complex—the analytical and DFT studies.

Direct orange 26 dye environmental degradation: experimental studies (UV, mass, and thermal) in comparison with computational exploration hydrogen bonding analysis of TD-DFT calculations.

Molecular structure, interactions, and antimicrobial properties of curcumin-PLGA Complexes—a DFT study.

Adsorption performance of modified graphene toward Ti: a first-principles investigation.

DFT calculations to investigate silver ions as a virucide from SARS-CoV-2.

Computational study of electronic properties of X-doped hexagonal boron nitride (h-BN): X = (Li, Be, Al, C, Si).

Vibrational frequencies and intramolecular force constants for cisplatin: assessing the role of the platinum basis set and relativistic effects.

Molecular electronics behaviour of l-aspartic acid using symmetrical metal electrodes.

Fundamental frequency analysis of endohedrally functionalized carbon nanotubes with metallic nanowires: a molecular dynamics study.

Photoexcitation of oxazine 170 dye in aqueous solution: TD-DFT study.

Application of borophene as catechol sensor: a computational study.

Morphology prediction of 1,3,5,7-tetranitro-1,3,5,7-tetrazocane (HMX) crystal in dimethyl sulfoxide (DMSO) solvent with different models using molecular dynamics simulation.

Difference in the binding mechanisms of ABT-263/43b with Bcl-xL/Bcl-2: computational perspective on the accurate binding free energy analysis.

Repurposing drug molecule against SARS-Cov-2 (COVID-19) through molecular docking and dynamics: a quick approach to pick FDA-approved drugs.

Tuning the optoelectronic properties of ZOPTAN core-based derivatives by varying acceptors to increase efficiency of organic solar cell.

On the Stabilization of Carbynes Encapsulated in Penta-Graphene Nanotubes: a DFT Study.

On the formation of CN bonds in Titan's atmosphere—a unified reaction valley approach study.

Evaluation of hydrogen bonds formation in the selected rare sugars based on 6-31G* and 6–311 + + G(d,p) basis sets.

Study of the conformation and hydrogen bonds of the p-tetrasulfonatothiacalix[4]arene pentasodium salt by vibrational spectroscopy and DFT.

An integrated molecular modeling protocol for drug screening based on conceptual density functional theory and chemoinformatics for the study of marine cyclopeptides.