Structural and electronic properties of boron-doped lithium clusters: Ab initio and DFT studies

AbstractWe combined empirical and ab initio methods to study structural and electronic properties of amorphous silicon nitride. For such study, we developed an interatomic potential to describe the interactions between silicon, nitrogen, and hydrogen atoms. Using this potential, we performed Monte Carlo simulations in a simulated annealing scheme to study structural properties of amorphous silicon nitride. Then this potential was used to generate relevant structures of a-SiNx:Hy which were input configurations to ab initio calculations. We investigated the electronic and structural role played by hydrogen incorporation in amorphous silicon nitride.

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Ab initio and DFT studies on tautomerism of indazole in gaseous and aqueous phases

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2004.08.014 ◽

2004 ◽

Vol 686 (1-3) ◽

pp. 83-89 ◽

Cited By ~ 19

Author(s):

K. Anandan ◽

P. Kolandaivel ◽

R. Kumaresan

Keyword(s):

Ab Initio ◽

Dft Studies ◽

Ab Initio And Dft

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Absorption mechanism, structural and electronic properties of MC19 (M = B and Si) fullerenes with 1-acetylpiperazine

Adsorption Science & Technology ◽

10.1177/0263617417722923 ◽

2017 ◽

Vol 36 (1-2) ◽

pp. 797-804

Author(s):

Özgür Alver ◽

Cemal Parlak ◽

Mohamed I Elzagheid ◽

Ponnadurai Ramasami

Keyword(s):

Electronic Properties ◽

Gas Phase ◽

Basis Set ◽

Stable Complex ◽

Absorption Mechanism ◽

Boron Doped ◽

Structural And Electronic Properties ◽

Influence Of Water ◽

Vibrational Bands ◽

Silicon Doped

The interaction mechanisms of undoped, silicon- and boron-doped C20 fullerenes and 1-acetylpiperazine (1-ap) were investigated. Stability, electronic properties, influence of water on the solubility and stability, molecular parameters, descriptive vibrational bands and nuclear magnetic resonance shielding values are reported. The quantum mechanical calculations were carried out using the M06-2X functional and the 6-31G(d) basis set. It is observed that all the complexes are more stabilized in water compared to the gas phase. The most stable complex was found as silicon-doped fullerene interacting with the carbonyl edge of 1-ap releasing energy of 64.13 kcal/mol in water.

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Palladium and platinum based solid and hollow nanoparticles: An ab-initio study of structural and electronic properties

Journal of Solid State Chemistry ◽

10.1016/j.jssc.2018.01.020 ◽

2018 ◽

Vol 260 ◽

pp. 52-58 ◽

Cited By ~ 1

Author(s):

Gulsum Yildizhan ◽

Serkan Caliskan ◽

Ramazan Ozturk

Keyword(s):

Ab Initio ◽

Electronic Properties ◽

Ab Initio Study ◽

Hollow Nanoparticles ◽

Structural And Electronic Properties

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Ab Initio and DFT Study on Cyclophosphamide: Anticancer and Immunomodulating Agents

Australian Journal of Chemistry ◽

10.1071/ch18133 ◽

2018 ◽

Vol 71 (7) ◽

pp. 511 ◽

Cited By ~ 1

Author(s):

Giuseppe Bruno

Keyword(s):

Ab Initio ◽

Electronic Properties ◽

Quantum Chemical ◽

Immunosuppressive Agents ◽

Water Molecules ◽

Frontier Molecular Orbitals ◽

Germ Cell Tumours ◽

Antineoplastic Chemotherapy ◽

Over Time ◽

Ab Initio And Dft

Cyclophosphamide is presently the most frequently used drug for antineoplastic chemotherapy. It has shown a great response in the treatment of human malignancies including leukemia, lymphoma, germ cell tumours, medulloblastomas, and carcinomas of the breast, lung, and cervix. Cyclophosphamide is also one of the most important immunosuppressive agents. This study investigates the quantum-chemical electronic properties of cyclophosphamide, as well as some of its metabolites, which are computed using ab-initio and DFT calculations. The interaction energy calculations between water molecules and the cyclophosphamide show how, in the solid state, the presence of water of crystallisation will make cyclophosphamide more stable over time. Atomic charges, dipole moment, frontier molecular orbitals, electrostatic potential isosurface, geometric parameters, and proton affinity on every nitrogen site enable the characterisation of the electronic properties and clearly illustrate the reactive sites that could be associated with this biologically important class of molecules.

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