A DFT study of hydrogen chemisorption on V (100) surfaces

Моллаамин, Ф.; Baei, Mohammad T.; Monajjemi, Majid; Zhiani, Rahele; Honarparvar, Bahareh

doi:10.1134/s0036024408130323

Cited by 22 publications

(16 citation statements)

References 25 publications

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“…DFT is based on a theorem due to Hohenberg and Kohn, which states that all ground state properties are functions of the total electronic charge density q(r) [23,24].…”

Section: Dft Methodsmentioning

confidence: 99%

“…There are several different DFT functional, available differing primarily in the choice of the basis functions, in which, the electronic wave functions are expanded and the scheme of integration [23].In this work DFT with B3LYP keyword have been employed for calculations using 6-31G** basis sets. B3LYP corresponds to the approximation method that makes use of Beck-Style parameters density functional theory [25] with the Lee-Yang-Parr correlation functional [26].…”

Section: Dft Methodsmentioning

confidence: 99%

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Molecular Modeling Study of Drug-DNA Combined to Single Walled Carbon Nanotube

Monajjemi

Моллаамин

2011

J Clust Sci

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One of the applications of nanotechnology is use of carbon nanotubes for the targeted delivery of drug molecules. To demonstrate the physical and chemical properties of biomolecules and identify new material of drug properties, the interaction of carbon nanotubes (CNTs) with biomolecules is a subject of many investigations. CNTs is a synthetic compound with extraordinary mechanical, thermal, electrical, optical, and chemical properties widely applied for technological purposes. In this article we have tried to investigate thermodynamic parameters and dielectric effects in different solvents for one of the most famous anticancer drug ''cisplatin'' combined to SWCNT, by Monte Carlo and density functional theory (DFT) calculations. Cause of platinum element in cisplatin we have done calculations as Gibbs free energy, thermal enthalpy, thermal energy and entropy at 6-31G** basis set with SCRF model of solvent. In this work, the major point has been embedded that results of both two methods of Monte Carlo and DFT can overlap with each other and cisplatin-SWCNT is a suitable compound for drug delivery in different media.

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“…DFT is based on a theorem due to Hohenberg and Kohn, which states that all ground state properties are functions of the total electronic charge density q(r) [23,24].…”

Section: Dft Methodsmentioning

confidence: 99%

Section: Dft Methodsmentioning

confidence: 99%

Molecular Modeling Study of Drug-DNA Combined to Single Walled Carbon Nanotube

Monajjemi

Моллаамин

2011

J Clust Sci

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“…In NBO analysis, the input atomic orbital basis set is transformed via natural atomic orbitals (NAOs) and natural hybrid orbitals (NHOs) into natural bond orbitals (NBOs) [40][41][42][43] . Table 4-9 lists the calculated occupancies of natural orbitals.…”

Section: Nmrmentioning

confidence: 99%

NMR and NBO investigation of Dopamine properties in point view of Brain activities

Barforushi¹

2014

Orient J Chem

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Dopamine dosage is the main reason for panic, fear as well as exhilaration. In this study, it has been shown that the electron negativity of Cl, Br and F ions plays an important role in binding of these ions to dopamine receptors. The nervous quartiles effective drugs have been calculated via NMR and NBO approach. Moreover, the HOMO-LUMO energy gap of dopamine and its halogenated derivatives have been calculated at the B3LYP/6-31G* level. These calculations are so important in order to investigate many other diseases since it can exhibit the ability and relation between electron acceptor represents and electron donation in any brain activities. Finally, the accuracy of calculated result has confirmed by comparing the results to the experimental data.

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“…It is the mother of all graphitic forms of carbon including zero-dimensional fullerenes and one dimensional carbon nanotubes. [22][23][24][25] The remarkable feature of graphene is that it is a Dirac solid, with the electron energy being linearly dependent on the wave vector near the vertices of the hexagonal Brillouin zone. It exhibits room-temperature fractional quantum Hall effect along with ballistic conduction of charge carriers.…”

Section: Introductionmentioning

confidence: 99%

Cation–π Interaction with Graphene for Cyclic Cationic Polypeptide Compounds

Zawari

Haghighizadeh

Derakhshandeh

et al. 2015

j comput theor nanosci

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The Cation-interaction is increasingly recognized as an important non-covalent molecular interaction relevant to the fields of chemistry and biology. In this work, we determine the interaction energy of the system by computing the energy of the free graphene sheets and Cations and compared with the energy of graphene sheets interact with cationic polypeptides in various distances. The Lenard-Jones function and parameters have been calculated and have been fitted for exhibited an empirical function via molecular dynamics methods.

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A DFT study of hydrogen chemisorption on V (100) surfaces

Cited by 22 publications

References 25 publications

Molecular Modeling Study of Drug-DNA Combined to Single Walled Carbon Nanotube

Molecular Modeling Study of Drug-DNA Combined to Single Walled Carbon Nanotube

NMR and NBO investigation of Dopamine properties in point view of Brain activities

Cation–π Interaction with Graphene for Cyclic Cationic Polypeptide Compounds

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