Computational chemistry applications and new technologies

Computational chemistry applications and new technologies

Computational Chemistry serves as a complement to experimental chemistry where the tools are limited. Using computational programs to solve advanced problems is widely used in the design and analysis of for example new molecules, surfaces, drugs and materials. This book will present novel innovation...

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Other Authors: Abdulsalami, Ibrahim Olasegun, Adelani Alabi, Kazeem, Adeoye, Moriam Dasola, Aderinto, Shukurat Modupe, Adigun, Rasheed Adewale, Adigun, Temidayo Olamide, Akintemi, Eric O., Alakanse, Oluwaseun Suleiman, Ambrose, George Oche, Bekono, Boris D., Bello, Isa Adewale, Bhagwat, Archana, Bhalekar, Sulochana, Bilonda, Mireille K., Eni, Donatus B., Govender, Penny P., Igunnu, Adedoyin, Isanbor, Chukwuemeka, Junaid, Idris O., Kuznetsov, Aleksey E., Mammino, Liliana, Megnassan, Eugène, Ntie-Kang, Fidele, Oche Ambrose, George, Olagboye, Sulaimon, Olasegun Abdulsalami, Ibrahim, Oloba-Whenu, Oluwakemi A., Oluwasegun Bamidele, Joshua, Opoku, Francis, Owono, Luc C. O., Parlak, Cemal, Ramasami, Ponnadurai (Editor), Rhyman, Lydia, Sekar, Nagaiyan, Semire, Banjo, Shinde, Suvidha, Sona, Alfred N., Sümeyra Atan, Berna, Tolufashe, Gideon F., Yusuf, Tunde L.
Format: eBook
Language:English
Published: Berlin ; Boston De Gruyter, [2021]
Subjects:
Chemistry > Data processing.
Computational chemistry.
Chemoinformatik.
Theoretische Chemie.
Theoretische Physik.
SCIENCE / Chemistry / Computational & Molecular Modeling.
EBSCO eBooks
Electronic books.
Online Access:EBSCOhost
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020 |a 3110682044 
020 |a 9783110682199  |q (electronic book) 
020 |a 3110682192  |q (lectronic book) 
020 |a 9783110682045  |q (electronic bk.) 
020 |z 3110682001 
020 |z 9783110682007 
020 |z 9783110629064  |q (hardcover) 
024 7 |a 10.1515/9783110682045  |2 doi 
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072 7 |a SCI013070  |2 bisacsh 
082 0 4 |a 541.0285  |2 23 
049 |a MAIN 
245 0 0 |a Computational chemistry  |b applications and new technologies  |c edted by Ponnadurai Ramasami. 
264 1 |a Berlin ;  |a Boston  |b De Gruyter,  |c [2021] 
300 |a 1 online resource (xiv, 260 pages)  |b illustrations (some color) 
347 |a text file  |2 rdaft 
347 |b PDF 
504 |a Includes bibliographical references and index. 
520 |a Computational Chemistry serves as a complement to experimental chemistry where the tools are limited. Using computational programs to solve advanced problems is widely used in the design and analysis of for example new molecules, surfaces, drugs and materials. This book will present novel innovations in the field, with real-life examples of where computational technologies serves as an indispensible tool. 
505 0 0 |t Corresponding authors --  |t 1. Structural and spectroscopic properties of 3-halogenobenzaldehydes: DFT and TDDFT simulations --  |t 2. Atomistic insight into the significantly enhanced photovoltaic cells of monolayer GaTe2 via two-dimensional van der Waals heterostructures engineering --  |t 3. Fluorescent styryl chromophores with rigid (pyrazole) donor and rigid (benzothiophenedioxide) acceptor - complete density functional theory (DFT), TDDFT and nonlinear optical study --  |t 4. Comparative studies of excited state intramolecular proton transfer (ESIPT) and azohydrazone tautomerism in naphthalene-based fluorescent acid azo dyes by computational study --  |t 5. Theoretical examination of efficiency of anthocyanidins as sensitizers in dye-sensitized solar cells --  |t 6. Selection of oxypeucedanin as a potential antagonist from molecular docking analysis of HSP90 --  |t 7. Mechanistic insight into the interactions between thiazolidinedione derivatives and PTP-1B combining 3D QSAR andmolecular docking in the treatment of type 2 diabetes --  |t 8. Review of research of nanocomposites based on graphene quantum dots --  |t 9. A computational study of the SNAr reaction of 2-ethoxy-3,5-dinitropyridine and 2-methoxy-3, 5-dinitropyridine with piperidine --  |t 10. Synthesis, characterization and computational studies of 1,3-bis[(E)-furan-2-yl)methylene]urea and 1,3-bis[(E)-furan-2-yl)methylene]thiourea --  |t 11. Computational studies of biologically active alkaloids of plant origin: an overview --  |t 12. Investigating the biological actions of some Schiff bases using density functional theory study --  |t 13. Molecular mechanics approaches for rational drug design: forcefields and solvation models --  |t Index. 
588 |a Description based on online resource; title from PDF title page (De Gruyter, viewed June 21, 2021). 
653 0 |a Chemistry  |x Data processing. 
653 0 |a Computational chemistry. 
653 4 |a Chemoinformatik. 
653 4 |a Theoretische Chemie. 
653 4 |a Theoretische Physik. 
653 7 |a SCIENCE / Chemistry / Computational & Molecular Modeling.  |2 bisacsh 
653 7 |a Chemistry  |x Data processing.  |2 fast  |0 (OCoLC)fst00853366 
653 7 |a Computational chemistry.  |2 fast  |0 (OCoLC)fst02021097 
655 0 |a EBSCO eBooks  |9 905790 
655 4 |a Electronic books.  |9 899821 
700 1 |a Abdulsalami, Ibrahim Olasegun  |9 908001 
700 1 |a Adelani Alabi, Kazeem  |9 908002 
700 1 |a Adeoye, Moriam Dasola  |9 908003 
700 1 |a Aderinto, Shukurat Modupe  |9 908004 
700 1 |a Adigun, Rasheed Adewale  |9 908005 
700 1 |a Adigun, Temidayo Olamide  |9 908006 
700 1 |a Akintemi, Eric O.  |9 908007 
700 1 |a Alakanse, Oluwaseun Suleiman  |9 908008 
700 1 |a Ambrose, George Oche  |9 908009 
700 1 |a Bekono, Boris D.  |9 908010 
700 1 |a Bello, Isa Adewale  |9 908011 
700 1 |a Bhagwat, Archana  |9 908012 
700 1 |a Bhalekar, Sulochana  |9 908013 
700 1 |a Bilonda, Mireille K.  |9 908014 
700 1 |a Eni, Donatus B.  |9 908015 
700 1 |a Govender, Penny P.  |9 908016 
700 1 |a Igunnu, Adedoyin  |9 908017 
700 1 |a Isanbor, Chukwuemeka  |9 908018 
700 1 |a Junaid, Idris O.  |9 908019 
700 1 |a Kuznetsov, Aleksey E.  |9 908020 
700 1 |a Mammino, Liliana  |9 908021 
700 1 |a Megnassan, Eugène  |9 908022 
700 1 |a Ntie-Kang, Fidele  |9 908023 
700 1 |a Oche Ambrose, George  |9 908024 
700 1 |a Olagboye, Sulaimon  |9 908025 
700 1 |a Olasegun Abdulsalami, Ibrahim  |9 908026 
700 1 |a Oloba-Whenu, Oluwakemi A.  |9 908027 
700 1 |a Oluwasegun Bamidele, Joshua  |9 908028 
700 1 |a Opoku, Francis  |9 908029 
700 1 |a Owono, Luc C. O.  |9 908030 
700 1 |a Parlak, Cemal  |9 901044 
700 1 |a Ramasami, Ponnadurai  |4 edt  |9 413115 
700 1 |a Rhyman, Lydia  |9 901045 
700 1 |a Sekar, Nagaiyan  |9 908031 
700 1 |a Semire, Banjo  |9 908032 
700 1 |a Shinde, Suvidha  |9 908033 
700 1 |a Sona, Alfred N.  |9 908034 
700 1 |a Sümeyra Atan, Berna  |9 908035 
700 1 |a Tolufashe, Gideon F.  |9 908036 
700 1 |a Yusuf, Tunde L.  |9 908037 
856 4 0 |3 EBSCOhost  |u https://www.lib.tsu.ru/limit/2023/EBSCO/2999438.pdf 
856 |y Перейти в каталог НБ ТГУ  |u https://koha.lib.tsu.ru/cgi-bin/koha/opac-detail.pl?biblionumber=1011760 
910 |a EBSCO eBooks 
039
999 |c 1011760  |d 1011760 

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