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

Results: 33

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
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
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
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
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
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
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
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
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
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

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

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.

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

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

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.

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

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.

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

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.