作者：Mehmet Toy^a ; ^{mehmettoy05@gmail.com" class="auth_mail" title="E-mail the corresponding author} ; Hasan Tanak^b

关键词：Azobenzene ; Vibrational frequencies ; GIAO ; TD-DFT ; MEP ; NLO

刊名：Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

出版年：2016

作者：Nergin Gü ; nay^a ; Ö ; mer Tamer^b ; Dilek Kuzaliç ; ^c ; Davut Avcı^b ; Yusuf Atalay^b ; ^{yatalay@sakarya.edu.tr" class="auth_mail" title="E-mail the corresponding author}

关键词：N-(Phenylsulfonyl)-l-asparagine ; Nonlinear optics ; DFT ; FT-IR ; NMR ; NLO ; HOMO-LUMO

刊名：Optik - International Journal for Light and Electron Optics

出版年：2016

作者：Işın Kılıç ; -Cıkla^a ; ^{ikilic@omu.edu.tr" class="auth_mail" title="E-mail the corresponding author} ; Şü ; kriye Gü ; veli^b ; ^{sguveli@istanbul.edu.tr" class="auth_mail" title="E-mail the corresponding author} ; Metin Yavuz^a ; Tü ; lay Bal-Demirci^b ; Bahri Ü ; lkü ; seven^b

关键词：Nickel(II) complex ; X-ray diffraction ; DFT calculations ; IR and NMR spectroscopy ; Electronic structure

刊名：Polyhedron

出版年：2016

作者：Łukasz Szeleszczuk^a ; Dariusz Maciej Pisklak^a ; ^{dpisklak@wum.edu.pl" class="auth_mail" title="E-mail the corresponding author} ; Monika Zielińska-Pisklak^b ; Iwona Wawer^a

关键词：GIPAW ; GIAO ; Cinnamic acid derivatives ; Solid-state NMR ; Chemical shift ; Shielding constant

刊名：Chemical Physics Letters

出版年：2016

作者：Merabet Nora ; Madi Fatiha ; Nouar Leila ; ^{leilanoua@yahoo.fr" class="auth_mail" title="E-mail the corresponding author} ; Haiahem Sakina ; Khatmi DjamelEddine

关键词：Cucurbit [7]uril ; Albendazole ; DFT ; NBO ; GIAO ; TD-DFT

刊名：Journal of Molecular Liquids

出版年：2015

作者：Robert A. Burrow^a ; ^{rburrow@ufsm.br" class="auth_mail" title="E-mail the corresponding author} ; Giancarlo Z. Belmonte^a ; Viviana Dorn^b ; Mariana Dennehy^b ; ^{mdennehy@uns.edu.ar" class="auth_mail" title="E-mail the corresponding author}

关键词：NMR ; nuclear magnetic resonance ; DFT ; density functional theory ; DMF ; dimethylformamide ; thiosaccharinate ; thiosaccharinato ; 2 ; 2&prime ; -bquin ; 2 ; 2&prime ; -biquinoline ; 24 ; 6-coll ; 24 ; 6-collidine ; DMSO ; dimethylsulfoxide ; DFT ; density functional theory ; phen 1 ; 10&prime ; -phenantroline ; py ; pyridine ; FTIR ; Fourier transform infrared ; IR ; infrared ; ECP ; effective core potential ; GIAO ; Gauge-Including Atomic Orbitals ; GGA ; generalized gradient approximation ; CSGT ; Continuous Set of Gauge Transformat

刊名：Inorganica Chimica Acta

出版年：2016

作者：Salar Hafez Ghoran^a ; ^{S_Hafezghoran@yahoo.com" class="auth_mail" title="E-mail the corresponding author} ; ^{S.Hafezghoran@gu.ac.ir" class="auth_mail" title="E-mail the corresponding author} ; Vahideh Atabaki^b ; Esmaeil Babaei^c ; Seyed Reza Olfatkhah^a ; Michal Dusek^d ; Vaclav Eigner^d ; Alireza Soltani^e ; Aliakbar Dehno Khalaji^b ; ^{Alidkhalaji@yahoo.com" class="auth_mail" title="E-mail the corresponding author}

关键词：DFT ; density functional theory ; DMEM ; Dulbecco&rsquo ; s modified Eagle&rsquo ; s medium ; FBS ; fatal bovine serum ; FT-IR ; Fourier transform infrared spectroscopy ; GIAO ; gauge included atomic orbital ; HOMO ; highest occupied molecular orbital ; LUMO ; lowest unoccupied molecular orbital ; TD-DFT ; time-dependent density functional theory ; TLC ; thin layer chromatography ; NMR ; nuclear magnetic resonance ; MTT ; 3-[4 ; 5-dimethylthiazol-2-yl] 2 ; 5-iphenyltetrazolium bromide ; UV&ndash ; Vis ; ultraviolet&ndash ; visibl

刊名：Bioorganic Chemistry

出版年：2016

作者：Fabio Pichierri ^{fabio@che.tohoku.ac.jp" class="auth_mail" title="E-mail the corresponding author}

关键词：Tetrodotoxin ; NMR spectroscopy ; CSD ; DFT ; QTAIM

刊名：Journal of Molecular Structure

出版年：2016

作者：Bruna Fideles^a ; Leonardo B.A. Oliveira^a ; ^b ; Guilherme Colherinhas^a ; ^{gcolherinhas@gmail.com" class="auth_mail" title="E-mail the corresponding author}

刊名：Chemical Physics Letters

出版年：2016

作者：Teobald Kupka ; ^{teobaldk@gmail.com" class="auth_mail" title="E-mail the corresponding author} ; Piotr P. Wieczorek ; ^{Piotr.Wieczorek@uni.opole.pl" class="auth_mail" title="E-mail the corresponding author}

关键词：Muscimol ; NMR spectroscopy ; DFT ; GIAO NMR

刊名：Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

出版年：2016