Density Functional Theory Advances in Applications

Density Functional Theory Advances in Applications

Bibliographic Details
Other Authors: Ramasami, Ponnadurai, Abdallah, Hassan H., Alcolea Palafox, Mauricio, Choong, Yee Siew, Chowdhury, Suman, Dejene, Francis Birhanu, Dhar, Namrata, Gulati, Archa, Gümüs, Aysegül, Gümüs, Selçuk, Jadhav, Siddheshwar D., Jana, Debnarayan, Kakkar, Rita, Kavitha, Helen, Kharkar, Prashant, Kuznetsov, Aleksey, Meyer, Walter E., Mulwa, Winfred Mueni, Nagaiyan, Sekar, Ouma, Cecil, Parlak, Cemal, Rhyman, Lydia, Tursun, Mahir
Format: eBook
Language:English
Published: Berlin ; Boston De Gruyter, [2018]
Subjects:
Density functionals.
Quantum chemistry.
EBSCO eBooks
Online Access:https://www.lib.tsu.ru/mminfo/2023/EBSCO/2012050.pdf
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082 0 4 |a 530.12  |2 23 
049 |a MAIN 
245 0 0 |a Density Functional Theory  |b Advances in Applications  |c edited by Ponnadurai Ramasami. 
264 1 |a Berlin ;  |a Boston  |b De Gruyter,  |c [2018] 
264 4 |c ©2019 
300 |a 1 online resource (247 pages) 
347 |a text file  |b PDF  |2 rda 
546 |a In English. 
588 0 |a Description based on online resource; title from PDF title page (publisher's Web site, viewed 23. Jan 2019). 
653 0 |a Density functionals. 
653 0 |a Quantum chemistry. 
653 7 |a Density functionals.  |2 fast  |0 (OCoLC)fst00890362 
653 7 |a Quantum chemistry.  |2 fast  |0 (OCoLC)fst01085086 
655 4 |a EBSCO eBooks 
700 1 |a Ramasami, Ponnadurai, 
700 1 |a Abdallah, Hassan H. 
700 1 |a Alcolea Palafox, Mauricio. 
700 1 |a Choong, Yee Siew. 
700 1 |a Chowdhury, Suman. 
700 1 |a Dejene, Francis Birhanu. 
700 1 |a Dhar, Namrata. 
700 1 |a Gulati, Archa. 
700 1 |a Gümüs, Aysegül. 
700 1 |a Gümüs, Selçuk. 
700 1 |a Jadhav, Siddheshwar D. 
700 1 |a Jana, Debnarayan. 
700 1 |a Kakkar, Rita. 
700 1 |a Kavitha, Helen. 
700 1 |a Kharkar, Prashant. 
700 1 |a Kuznetsov, Aleksey. 
700 1 |a Meyer, Walter E. 
700 1 |a Mulwa, Winfred Mueni. 
700 1 |a Nagaiyan, Sekar. 
700 1 |a Ouma, Cecil. 
700 1 |a Parlak, Cemal. 
700 1 |a Rhyman, Lydia. 
700 1 |a Tursun, Mahir. 
776 0 8 |i Print version:  |z 9783110566956 
776 0 8 |i Print version:  |z 9783110566758 
856 4 0 |u https://www.lib.tsu.ru/mminfo/2023/EBSCO/2012050.pdf 
880 0 0 |6 505-00/(S  |t Frontmatter --  |t Preface --  |t Contents --  |t List of Contributing authors --  |t 1. Optical properties of monolayer BeC under an external electric field: A DFT approach /  |r Chowdhury, Suman / Jana, Debnarayan --  |t 2. Theoretical investigation of the derivatives of favipiravir (T-705) as potential drugs for Ebola virus /  |r Rhyman, Lydia / Tursun, Mahir / Abdallah, Hassan H. / Choong, Yee Siew / Parlak, Cemal / Kharkar, Prashant / Ramasami, Ponnadurai --  |t 3. Potential thermally activated delayed fluorescence properties of a series of 2,3-dicyanopyrazine based compounds /  |r Gümüş, Ayşegül / Gümüş, Selçuk --  |t 4. γ-Al2O3:Ce3+Cu2+ as a phosphor material; DFT+U and experimental approach --  |t 5. A DFT perspective analysis of optical properties of defected germanene mono-layer /  |r Dhar, Namrata / Jana, Debnarayan --  |t 6. DFT studies on storage and adsorption capacities of gases on MOFs /  |r Gulati, Archa / Kakkar, Rita --  |t 7. Metastability of the boron-vacancy complex in silicon: Insights from hybrid functional calculations /  |r Ouma, Cecil N.M. / Meyer, Walter E. --  |t 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 /  |r Kavitha, Helen P. / Rhyman, Lydia / Ramasami, Ponnadurai --  |t 9. Complexes between core-modified porphyrins ZnP(X)4 (X = P and S) and small semiconductor nanoparticle Zn6S6: are they possible/  |r Kuznetsov, Aleksey E. --  |t 10. DFT computations on vibrational spectra: Scaling procedures to improve the wavenumbers /  |r Palafox, M. Alcolea --  |t 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 /  |r Jadhav, Siddheshwar D. / Ramasami, Ponnadurai / Sekar, Nagaiyan --  |t Index 
999 |c 1010008  |d 1010008 

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