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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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Detalles Bibliográficos
Clasificación:Libro Electrónico
Otros Autores: Abdulsalami, Ibrahim Olasegun (Contribuidor), Adelani Alabi, Kazeem (Contribuidor), Adeoye, Moriam Dasola (Contribuidor), Aderinto, Shukurat Modupe (Contribuidor), Adigun, Rasheed Adewale (Contribuidor), Adigun, Temidayo Olamide (Contribuidor), Akintemi, Eric O. (Contribuidor), Alakanse, Oluwaseun Suleiman (Contribuidor), Ambrose, George Oche (Contribuidor), Bekono, Boris D. (Contribuidor), Bello, Isa Adewale (Contribuidor), Bhagwat, Archana (Contribuidor), Bhalekar, Sulochana (Contribuidor), Bilonda, Mireille K. (Contribuidor), Eni, Donatus B. (Contribuidor), Govender, Penny P. (Contribuidor), Igunnu, Adedoyin (Contribuidor), Isanbor, Chukwuemeka (Contribuidor), Junaid, Idris O. (Contribuidor), Kuznetsov, Aleksey E. (Contribuidor), Mammino, Liliana (Contribuidor), Megnassan, Eugène (Contribuidor), Ntie-Kang, Fidele (Contribuidor), Oche Ambrose, George (Contribuidor), Olagboye, Sulaimon (Contribuidor), Olasegun Abdulsalami, Ibrahim (Contribuidor), Oloba-Whenu, Oluwakemi A. (Contribuidor), Oluwasegun Bamidele, Joshua (Contribuidor), Opoku, Francis (Contribuidor), Owono, Luc C. O. (Contribuidor), Parlak, Cemal (Contribuidor), Ramasami, Ponnadurai (Contribuidor, Editor ), Rhyman, Lydia (Contribuidor), Sekar, Nagaiyan (Contribuidor), Semire, Banjo (Contribuidor), Shinde, Suvidha (Contribuidor), Sona, Alfred N. (Contribuidor), Sümeyra Atan, Berna (Contribuidor), Tolufashe, Gideon F. (Contribuidor), Yusuf, Tunde L. (Contribuidor)
Formato: Electrónico eBook
Idioma:Inglés
Publicado: Berlin ; Boston : De Gruyter, [2021]
Temas:
Acceso en línea:Texto completo

MARC

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040 |a DEGRU  |b eng  |e rda  |e pn  |c DEGRU  |d OCLCO  |d TFW  |d YDXIT  |d YDX  |d WAU  |d EBLCP  |d N$T  |d OCLCO  |d OCLCQ  |d DEGRU 
019 |a 1255526836  |a 1257268442 
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 
029 1 |a AU@  |b 000071494022 
035 |a (OCoLC)1257324248  |z (OCoLC)1255526836  |z (OCoLC)1257268442 
050 4 |a QD39.3.E46  |b C66 2021 
072 7 |a SCI013070  |2 bisacsh 
082 0 4 |a 541.0285  |2 23 
049 |a UAMI 
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] 
264 4 |c ©2021 
300 |a 1 online resource (xiv, 260 pages) :  |b illustrations (some color) 
336 |a text  |b txt  |2 rdacontent 
337 |a computer  |b c  |2 rdamedia 
338 |a online resource  |b cr  |2 rdacarrier 
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). 
590 |a Knovel  |b ACADEMIC - Chemistry & Chemical Engineering 
650 0 |a Chemistry  |x Data processing. 
650 0 |a Computational chemistry. 
650 2 |a Cheminformatics 
650 4 |a Chemoinformatik. 
650 4 |a Theoretische Chemie. 
650 4 |a Theoretische Physik. 
650 6 |a Chimio-informatique. 
650 7 |a SCIENCE / Chemistry / Computational & Molecular Modeling.  |2 bisacsh 
650 7 |a Chemistry  |x Data processing.  |2 fast  |0 (OCoLC)fst00853366 
650 7 |a Computational chemistry.  |2 fast  |0 (OCoLC)fst02021097 
700 1 |a Abdulsalami, Ibrahim Olasegun,  |e contributor.  |4 ctb  |4 https://id.loc.gov/vocabulary/relators/ctb 
700 1 |a Adelani Alabi, Kazeem,  |e contributor.  |4 ctb  |4 https://id.loc.gov/vocabulary/relators/ctb 
700 1 |a Adeoye, Moriam Dasola,  |e contributor.  |4 ctb  |4 https://id.loc.gov/vocabulary/relators/ctb 
700 1 |a Aderinto, Shukurat Modupe,  |e contributor.  |4 ctb  |4 https://id.loc.gov/vocabulary/relators/ctb 
700 1 |a Adigun, Rasheed Adewale,  |e contributor.  |4 ctb  |4 https://id.loc.gov/vocabulary/relators/ctb 
700 1 |a Adigun, Temidayo Olamide,  |e contributor.  |4 ctb  |4 https://id.loc.gov/vocabulary/relators/ctb 
700 1 |a Akintemi, Eric O.,  |e contributor.  |4 ctb  |4 https://id.loc.gov/vocabulary/relators/ctb 
700 1 |a Alakanse, Oluwaseun Suleiman,  |e contributor.  |4 ctb  |4 https://id.loc.gov/vocabulary/relators/ctb 
700 1 |a Ambrose, George Oche,  |e contributor.  |4 ctb  |4 https://id.loc.gov/vocabulary/relators/ctb 
700 1 |a Bekono, Boris D.,  |e contributor.  |4 ctb  |4 https://id.loc.gov/vocabulary/relators/ctb 
700 1 |a Bello, Isa Adewale,  |e contributor.  |4 ctb  |4 https://id.loc.gov/vocabulary/relators/ctb 
700 1 |a Bhagwat, Archana,  |e contributor.  |4 ctb  |4 https://id.loc.gov/vocabulary/relators/ctb 
700 1 |a Bhalekar, Sulochana,  |e contributor.  |4 ctb  |4 https://id.loc.gov/vocabulary/relators/ctb 
700 1 |a Bilonda, Mireille K.,  |e contributor.  |4 ctb  |4 https://id.loc.gov/vocabulary/relators/ctb 
700 1 |a Eni, Donatus B.,  |e contributor.  |4 ctb  |4 https://id.loc.gov/vocabulary/relators/ctb 
700 1 |a Govender, Penny P.,  |e contributor.  |4 ctb  |4 https://id.loc.gov/vocabulary/relators/ctb 
700 1 |a Igunnu, Adedoyin,  |e contributor.  |4 ctb  |4 https://id.loc.gov/vocabulary/relators/ctb 
700 1 |a Isanbor, Chukwuemeka,  |e contributor.  |4 ctb  |4 https://id.loc.gov/vocabulary/relators/ctb 
700 1 |a Junaid, Idris O.,  |e contributor.  |4 ctb  |4 https://id.loc.gov/vocabulary/relators/ctb 
700 1 |a Kuznetsov, Aleksey E.,  |e contributor.  |4 ctb  |4 https://id.loc.gov/vocabulary/relators/ctb 
700 1 |a Mammino, Liliana,  |e contributor.  |4 ctb  |4 https://id.loc.gov/vocabulary/relators/ctb 
700 1 |a Megnassan, Eugène,  |e contributor.  |4 ctb  |4 https://id.loc.gov/vocabulary/relators/ctb 
700 1 |a Ntie-Kang, Fidele,  |e contributor.  |4 ctb  |4 https://id.loc.gov/vocabulary/relators/ctb 
700 1 |a Oche Ambrose, George,  |e contributor.  |4 ctb  |4 https://id.loc.gov/vocabulary/relators/ctb 
700 1 |a Olagboye, Sulaimon,  |e contributor.  |4 ctb  |4 https://id.loc.gov/vocabulary/relators/ctb 
700 1 |a Olasegun Abdulsalami, Ibrahim,  |e contributor.  |4 ctb  |4 https://id.loc.gov/vocabulary/relators/ctb 
700 1 |a Oloba-Whenu, Oluwakemi A.,  |e contributor.  |4 ctb  |4 https://id.loc.gov/vocabulary/relators/ctb 
700 1 |a Oluwasegun Bamidele, Joshua,  |e contributor.  |4 ctb  |4 https://id.loc.gov/vocabulary/relators/ctb 
700 1 |a Opoku, Francis,  |e contributor.  |4 ctb  |4 https://id.loc.gov/vocabulary/relators/ctb 
700 1 |a Owono, Luc C. O.,  |e contributor.  |4 ctb  |4 https://id.loc.gov/vocabulary/relators/ctb 
700 1 |a Parlak, Cemal,  |e contributor.  |4 ctb  |4 https://id.loc.gov/vocabulary/relators/ctb 
700 1 |a Ramasami, Ponnadurai,  |e contributor.  |4 ctb  |4 https://id.loc.gov/vocabulary/relators/ctb 
700 1 |a Ramasami, Ponnadurai,  |e editor.  |4 edt  |4 http://id.loc.gov/vocabulary/relators/edt 
700 1 |a Rhyman, Lydia,  |e contributor.  |4 ctb  |4 https://id.loc.gov/vocabulary/relators/ctb 
700 1 |a Sekar, Nagaiyan,  |e contributor.  |4 ctb  |4 https://id.loc.gov/vocabulary/relators/ctb 
700 1 |a Semire, Banjo,  |e contributor.  |4 ctb  |4 https://id.loc.gov/vocabulary/relators/ctb 
700 1 |a Shinde, Suvidha,  |e contributor.  |4 ctb  |4 https://id.loc.gov/vocabulary/relators/ctb 
700 1 |a Sona, Alfred N.,  |e contributor.  |4 ctb  |4 https://id.loc.gov/vocabulary/relators/ctb 
700 1 |a Sümeyra Atan, Berna,  |e contributor.  |4 ctb  |4 https://id.loc.gov/vocabulary/relators/ctb 
700 1 |a Tolufashe, Gideon F.,  |e contributor.  |4 ctb  |4 https://id.loc.gov/vocabulary/relators/ctb 
700 1 |a Yusuf, Tunde L.,  |e contributor.  |4 ctb  |4 https://id.loc.gov/vocabulary/relators/ctb 
776 0 8 |i Print version:  |t COMPUTATIONAL CHEMISTRY.  |d [S.l.] : DE GRUYTER, 2021  |z 3110682001  |w (OCoLC)1196838038 
856 4 0 |u https://appknovel.uam.elogim.com/kn/resources/kpCCANT001/toc  |z Texto completo 
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938 |a De Gruyter  |b DEGR  |n 9783110682045 
938 |a YBP Library Services  |b YANK  |n 16955462 
938 |a EBSCOhost  |b EBSC  |n 2999438 
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