Computational chemistry methods applications
This 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....
| Other Authors: | |
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| Format: | eBook |
| Language: | English |
| Published: |
Berlin ; Boston
De Gruyter,
[2020]
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| Subjects: | |
| Online Access: | EBSCOhost Перейти в каталог НБ ТГУ |
| LEADER | 03672cam a2200601 i 4500 | ||
|---|---|---|---|
| 001 | koha001011573 | ||
| 003 | OCoLC | ||
| 005 | 20250222065853.0 | ||
| 006 | m d | ||
| 007 | cr ||||||||||| | ||
| 008 | 200826t20202020gw a fob 001 0 eng d | ||
| 010 | |a 2020938612 | ||
| 035 | |a koha001011573 | ||
| 040 | |a DEGRU |b eng |e rda |c DEGRU |d EBLCP |d N$T |d OCLCF |d YDX |d WAU |d OCLCO | ||
| 019 | |a 1225203966 |a 1244577337 | ||
| 020 | |a 9783110631623 | ||
| 020 | |a 3110631628 | ||
| 020 | |a 9783110629927 |q (electronic bk.) | ||
| 020 | |a 3110629925 |q (electronic bk.) | ||
| 020 | |z 9783110629064 | ||
| 020 | |z 3110629062 | ||
| 024 | 7 | |a 10.1515/9783110631623 |2 doi | |
| 050 | 4 | |a QD39.3.E46 |b C66 2020eb | |
| 072 | 7 | |a SCI013070 |2 bisacsh | |
| 082 | 0 | 4 | |a 541.0285 |2 23 |
| 049 | |a MAIN | ||
| 245 | 0 | 0 | |a Computational chemistry methods |b applications |c edited by Ponnadurai Ramasami. |
| 264 | 1 | |a Berlin ; |a Boston |b De Gruyter, |c [2020] | |
| 300 | |a 1 online resource (xiii, 181 pages) |b illustrations (color, black and white) | ||
| 347 | |a text file |2 rdaft | ||
| 347 | |b PDF | ||
| 504 | |a Includes bibliographical references and index. | ||
| 505 | 0 | 0 | |t Frontmatter -- |t Preface -- |t Contents -- |t List of contributing authors -- |t 1 Investigation of the aromaticity of mono, di, tri and tetraazaphenanthrene derivatives -- |t 2 Conformations and interactions comparison between R- and S-methadone in wild type CYP2B6, 2D6 and 3A4 -- |t 3 Phthalocyanines core-modified by P and S and their complexes with fullerene C60: DFT study -- |t 4 Application of computational chemistry for adsorption studies on metal-organic frameworks used for carbon capture -- |t 5 Combined approach of homology modeling, molecular dynamics, and docking: computeraided drug discovery -- |t 6 Computational prediction of toxicity of small organic molecules: state-of-the-art -- |t 7 Effect of substituent on photostability and lightfastness of azo dye and their photodegradation mechanism - Mechanistic study using density functional theory -- |t 8 2,4-Dimorpholino-4-yl-6-(4-nitrophenoxy)- [1,3,5]-triazine: Structural and spectroscopic study using experimental and DFT method -- |t 9 Spectroscopic and DFT studies of 2,4-dichloro-N-phenethylbenzenesulfonamide -- |t Index |
| 520 | |a This 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. | ||
| 588 | 0 | |a Description based on online resource; title from PDF title page (publisher's Web site, viewed 26. Aug 2020). | |
| 653 | 0 | |a Chemistry |x Data processing. | |
| 653 | 0 | |a Computational chemistry. | |
| 653 | 0 | |a Cheminformatics. | |
| 653 | 4 | |a Ab-initio-Rechnung. | |
| 653 | 4 | |a Computational Chemistry. | |
| 653 | 4 | |a Modellierung. | |
| 653 | 6 | |a Chimio-informatique. | |
| 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 | 0 | |a Electronic books. |9 899821 | |
| 700 | 1 | |a Ramasami, Ponnadurai |4 edt |9 413115 | |
| 856 | 4 | 0 | |3 EBSCOhost |u https://www.lib.tsu.ru/limit/2023/EBSCO/2569672.pdf |
| 856 | |y Перейти в каталог НБ ТГУ |u https://koha.lib.tsu.ru/cgi-bin/koha/opac-detail.pl?biblionumber=1011573 | ||
| 910 | |a EBSCO eBooks | ||
| 039 | |||
| 999 | |c 1011573 |d 1011573 | ||