Детальная информация

Название	Computational chemistry: applications and new technologies
Другие авторы	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; Rhyman Lydia; Sekar Nagaiyan; Semire Banjo; Shinde Suvidha; Sona Alfred N.,; Sümeyra Atan Berna; Tolufashe Gideon F.,; Yusuf Tunde L.,
Коллекция	Электронные книги зарубежных издательств ; Общая коллекция
Тематика	Chemistry — Data processing. ; Computational chemistry. ; Chemoinformatik. ; Theoretische Chemie. ; Theoretische Physik. ; SCIENCE / Chemistry / Computational & Molecular Modeling. ; EBSCO eBooks
Тип документа	Другой
Язык	Английский
Права доступа	Доступ по паролю из сети Интернет (чтение, печать, копирование)
Ключ записи	on1257324248
Дата создания записи	21.06.2021

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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.

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Preface of the Book of Proceedings of the Virtual Conference on Computational Science (VCCS-2019)
Contents
Corresponding authors
1 Structural and spectroscopic properties of 3-halogenobenzaldehydes: DFT and TDDFT simulations
2 Atomistic insight into the significantly enhanced photovoltaic cells of monolayer GaTe2 via two-dimensional van der Waals heterostructures engineering
3 Fluorescent styryl chromophores with rigid (pyrazole) donor and rigid (benzothiophenedioxide) acceptor – complete density functional theory (DFT), TDDFT and nonlinear optical study
4 Comparative studies of excited state intramolecular proton transfer (ESIPT) and azohydrazone tautomerism in naphthalene-based fluorescent acid azo dyes by computational study
5 Theoretical examination of efficiency of anthocyanidins as sensitizers in dye-sensitized solar cells
6 Selection of oxypeucedanin as a potential antagonist from molecular docking analysis of HSP90
7 Mechanistic insight into the interactions between thiazolidinedione derivatives and PTP-1B combining 3D QSAR andmolecular docking in the treatment of type 2 diabetes
8 Review of research of nanocomposites based on graphene quantum dots
9 A computational study of the S_NAr reaction of 2-ethoxy-3,5-dinitropyridine and 2-methoxy-3, 5-dinitropyridine with piperidine
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
11 Computational studies of biologically active alkaloids of plant origin: an overview
12 Investigating the biological actions of some Schiff bases using density functional theory study
13 Molecular mechanics approaches for rational drug design: forcefields and solvation models
Index

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