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008			240902s2019 gw a gob 001 0 eng d
020			_a9783110568196 _cEur 139 _q(e-book)
040			_beng _cIN-MiVU
082	0	4	_221 _a541.28 _bRAM/D
245	0	0	_aDensity functional theory : _badvances in applications / _cedited by Ponnadurai Ramasami. _h{electronic resource]
260	3		_aBerlin ; _aBoston : _bDe Gruyter, _c2019.
300			_ae-book contains 233 pages : _bcolor illustrations ;
504			_aIncludes bibliographical references and index.
505	0		_a Frontmatter Publicly Available I Preface Publicly Available V Contents Publicly Available VII List of Contributing authors Publicly Available XIII 1. Optical properties of monolayer BeC under an external electric field: A DFT approach Suman Chowdhury and Debnarayan Jana Licensed 1 2. Theoretical investigation of the derivatives of favipiravir (T-705) as potential drugs for Ebola virus Lydia Rhyman, Mahir Tursun, Hassan H. Abdallah, Yee Siew Choong, Cemal Parlak, Prashant Kharkar and Ponnadurai Ramasami Licensed 19 3. Potential thermally activated delayed fluorescence properties of a series of 2,3-dicyanopyrazine based compounds Ayşegül Gümüş and Selçuk Gümüş Licensed 33 4. γ-Al2O3:Ce3+Cu2+ as a phosphor material; DFT+U and experimental approach γ-Al2O3:Ce3+Cu2+ industrial applications in optical components Licensed 49 5. A DFT perspective analysis of optical properties of defected germanene mono-layer Namrata Dhar and Debnarayan Jana Licensed 65 6. DFT studies on storage and adsorption capacities of gases on MOFs Archa Gulati and Rita Kakkar Licensed 83 7. Metastability of the boron-vacancy complex in silicon: Insights from hybrid functional calculations Cecil N.M. Ouma and Walter E. Meyer Licensed 113 8. Molecular structure and vibrational spectra of 2-(4-bromophenyl)-3-(4-hydroxyphenyl) 1,3-thiazolidin-4-one and its selenium analogue: Insights using HF and DFT methods Helen P. Kavitha, Lydia Rhyman and Ponnadurai Ramasami Licensed 123 9. Complexes between core-modified porphyrins ZnP(X)4 (X = P and S) and small semiconductor nanoparticle Zn6S6: are they possible? Aleksey E. Kuznetsov Licensed 135 10. DFT computations on vibrational spectra: Scaling procedures to improve the wavenumbers M. Alcolea Palafox Licensed 147 11. Substituent effects on linear and nonlinear optical properties of fluorescent (E)-2-(4-halophenyl)-7- arlstyrylimidazo[1,2-A] pyridine: spectroscopic and computational methods Siddheshwar D. Jadhav, Ponnadurai Ramasami and Nagaiyan Sekar Licensed 193 Index Licensed 229
520			_aDFT methods are widely used in a broad range of disciplines to investigate many body systems. This book provides an overview on contemporary applications of the Density Functional Theory in various fields as computational chemistry, physics or engineering. Providing a thorough overview on DFT applications. With contributions from the fields of computational chemistry, physics, engineering, etc.
650		0	_aDensity functionals.
650		0	_aMathematical physics.
653	0	0	_aTheoretical and Quantum Chemistry
653	0	0	_aComputational Chemistry and Molecular Modeling
653	0	0	_aChemistry
700	1		_aRamasami, Ponnadurai, _eeditor.
856	4	0	_3https://www.degruyter.com/document/doi/10.1515/9783110568196/html#overview _uhttps://www.degruyter.com/document/doi/10.1515/9783110568196/html#overview _yClick here
942			_2ddc _cEB