作者：Rajesh Kumar^a ; ^b ; Amit Kumar^a ; ^b ; Vipin Deval^b ; Archana Gupta^b ; ^{drarchana.physics@gmail.com} ; Poonam Tandon^a ; P.S. Patil^c ; Prathmesh Deshmukh^d ; Deepika Chaturvedi^e ; J.G. Watve^f

关键词：3-(2-Chloro-6-fluorophenyl)-1-(2-thienyl) prop-2-en-1-one ; Nonlinear optical material ; Vibrational analysis ; Hyperpolarizability ; Tera hertz spectroscopy

刊名：Journal of Molecular Structure

出版年：2017

作者：Kesavan Stalindurai ; Kannan Gokula Krishnan ; Erumaipatty Rajagounder Nagarajan ; Chennan Ramalingan ; ^{ramalinganc@gmail.com}

关键词：Carbazole ; Phenothiazine ; GIAO ; Polarizabilities ; Hyperpolarizabilities

刊名：Journal of Molecular Structure

出版年：2017

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：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

作者：Camila M.B. Machado ; Vanessa F.C. Santos ; Marcia K.D.L. Belarmino ; José ; A.A. França ; Gustavo L.C. Moura ; Nathalia B.D. Lima ; ^{nathalia.lima@pq.cnpq.br" class="auth_mail" title="E-mail the corresponding author}

关键词：1H NMR spectroscopy ; Hydrogen bonds ; 1 ; 10-Phenanthroline ; Carboxylic acids

刊名：Journal of Molecular Structure

出版年：2016

作者：Dmitriy S. Fadeev ; ^{dsf@nioch.nsc.ru" class="auth_mail" title="E-mail the corresponding author} ; Igor P. Chuikov ^{chip@nioch.nsc.ru" class="auth_mail" title="E-mail the corresponding author} ; Victor I. Mamatyuk ^{vim@nioch.nsc.ru" class="auth_mail" title="E-mail the corresponding author}

关键词：NMR spectroscopy ; DFT ; SOPPA ; Computation ; Fluorinated ; Benzyl carbocation

刊名：Journal of Fluorine Chemistry

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：Dolores Santa Marí ; a^a ; ^{dsanta@ccia.uned.es" class="auth_mail" title="E-mail the corresponding author} ; Rosa M. Claramunt^a ; M. Carmen Torralba^b ; ; M. Rosario Torres^c ; Ibon Alkorta^d ; José ; Elguero^d

关键词：Benzotriazole ; Tautomerism ; Pseudopolymorphism ; X-ray structure ; CPMAS NMR ; GIAO/DFT calculations

刊名：Journal of Molecular Structure

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：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