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008			240902s2020 mau go 000 0 eng d
020			_a9783110631623 _cEur 139 _q(e-book)
024	7		_2DOI: _ahttps://doi.org/10.1515/9783110631623
040			_beng _cIN-MiVU
082	0	4	_221 _a545 _bRAM/C
245	0	0	_aComputational chemistry methods : _bapplications / _cedited by Ponnadurai Ramasami. _h[electronic resource]
250			_a1.
260	3		_aBoston : _bDe Gruyter, _c2020.
300			_ae-book contains 181 pages
505	0		_a Frontmatter Publicly Available I Preface Publicly Available V Contents Publicly Available VII List of contributing authors Publicly Available XI 1 Investigation of the aromaticity of mono, di, tri and tetraazaphenanthrene derivatives Erhan Öztürk, Zeynep Turhan İrak, Necdet Karakoyun, Ayşegül Gümüş and Selçuk Gümüş Licensed 1 2 Conformations and interactions comparison between R- and S-methadone in wild type CYP2B6, 2D6 and 3A4 Nik Nur Syazana Bt Nik Mohamed Kamal, Theam Soon Lim, Rusli Ismail and Yee Siew Choong Licensed 13 3 Phthalocyanines core-modified by P and S and their complexes with fullerene C60: DFT study Aleksey E. Kuznetsov Licensed 25 4 Application of computational chemistry for adsorption studies on metal–organic frameworks used for carbon capture A. Annam Renita and V. Sivasubramanian Licensed 47 5 Combined approach of homology modeling, molecular dynamics, and docking: computeraided drug discovery Varun Chahal, Sonam Nirwan and Rita Kakkar Licensed 63 6 Computational prediction of toxicity of small organic molecules: state-of-the-art Janvhi Machhar, Ansh Mittal, Surendra Agrawal, Anil M. Pethe and Prashant S. Kharkar Licensed 89 7 Effect of substituent on photostability and lightfastness of azo dye and their photodegradation mechanism – Mechanistic study using density functional theory Virendra R. Mishra, Chaitannya W. Ghanavatkar, Vandana Kumari Shukla and Nagaiyan Sekar Licensed 115 8 2,4-Dimorpholino-4-yl-6-(4-nitrophenoxy)- [1,3,5]-triazine: Structural and spectroscopic study using experimental and DFT method R. Kavipriya, Helen P. Kavitha, B. Karthikeyan, Jasmine P. Vennila, Lydia Rhyman and Ponnadurai Ramasami Licensed 131 9 Spectroscopic and DFT studies of 2,4-dichloro-N-phenethylbenzenesulfonamide R. Kavipriya, Helen P. Kavitha, Jasmine P. Vennila, Lydia Rhyman and Ponnadurai Ramasami Licensed 153 Index Licensed 179
520			_aThis book reviews a variety of methods in computational chemistry and their applications in different fields of current research. Ab initio methods and regression analyses are discussed with special focus on their application to investigate chemical structures as for example dyes or drug compounds. Further topics are the use of computational methods in the modeling of spectroscopic data or to study reaction mechanisms. Reviews recent developments in Computational Chemistry Focus on applications
653	0	0	_aArtificial Intelligence
653	0	0	_aComputational Chemistry and Molecular Modeling
653	0	0	_aChemistry
653	0	0	_aMaterials Science
700	1		_aRamasami, Ponnadurai, _eeditor.
856	4	0	_3https://www.degruyter.com/document/doi/10.1515/9783110631623/html#overview _uhttps://www.degruyter.com/document/doi/10.1515/9783110631623/html#overview _yClick here
942			_2ddc _cEB