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在“Elsevier电子期刊”中，命中：14,543条，耗时：0.0450106 秒

在所有数据库中总计命中：8,613条

1.Synthesis, DFT calculations, electronic structure, electronic absorption spectra, natural bond orbital (NBO) and nonlinear optical (NLO) analysis of the novel 5-methyl-8H-benzo[h]chromeno[2,3-b][1,6] naphthyridine-6(5H),8-dione (MBCND)

作者：Shimaa Abdel Halim ; ^{shimaaquantum@ymail.com} ; Magdy A. Ibrahim

关键词：TD-DFT ; Theoretical investigation ; 2-Aminochromone-3-carboxaldehyde ; Chromeno[2 ; 3-b]pyridine ; Cyclocondensation ; UV-spectra ; MO-calculation ; NBO and NLO analysis

刊名：Journal of Molecular Structure

出版年：2017

2.Raman spectra and DFT calculations for tetraterpene hydrocarbons from the L race of the green microalga Botryococcus braunii

作者：Hye Jin Chun^a ; ¹ ; Sergio Waqued^b ; ¹ ; Hem R. Thapa^c ; Arum Han^b ; ^d ; Vladislav V. Yakovlev^b ; ^e ; Jaan Laane^a ; Timothy P. Devarenne^c ; ^{tpd8@tamu.edu}

关键词：Botryococcus braunii ; DFT calculations ; Lycopadiene ; Raman spectroscopy ; Tetraterpenoids

刊名：Journal of Molecular Structure

出版年：2017

3.Synthesis, spectral characterization, DFT calculations, antimicrobial activity and molecular docking of 4-bromo-2-((2-hydroxy-5-methylphenylimino)methyl)phenol and its V(V) complex

作者：Reza Takjoo^a ; ^{rezatakjoo@yahoo.com} ; ; Alireza Akbari^b ; S. Yousef Ebrahimipour^b ; ^c ; Maciej Kubicki^d ; Maryam Mohamadi^e ; Nasrin Mollania^f

关键词：ONO Schiff base ; Oxido-vanadium(V) ; DFT calculation ; Crystal structure ; TGA ; Antimicrobial activity ; Molecular docking

刊名：Inorganica Chimica Acta

出版年：2017

4.Base hydrolysis of α-amino acid esters catalysed by [Pd(N-ethylethylenediamine)(H₂O)₂]²⁺. Kinetic study and DFT calculations

作者：Perihan A. Khalaf-Alla^a ; Mohamed M. Shoukry^a ; ^b ; ^{shoukrymm@hotmail.com} ; ^{rudi.vaneldik@fau.de} ; Abdel Aziz Jbarah^b ; Rudi van Eldik^c ; ^d ;

关键词：N-Ethylethylenediamine ; Amino acid ester hydrolysis ; Pd(II) ; pH-stat technique ; DFT calculation

刊名：Inorganica Chimica Acta

出版年：2017

5.Further insights in DFT calculations of redox potential for iron complexes: The ferrocenium/ferrocene system

作者：Martha M. Flores-Leonar ^{martha14@gmail.com} ; Rafael Moreno-Esparza ^{moresp@unam.mx} ; Ví ; ctor M. Ugalde-Saldí ; var ; ^vmus@unam.mx ; Carlos Amador-Bedolla ; ^{carlos.amador@unam.mx}

关键词：Redox potential ; Ferrocenium ; Ferrocene ; DFT calculations

刊名：Computational and Theoretical Chemistry

出版年：2017

6.Molecular and supramolecular properties of nitroaromatic thiosemicarbazones: Synthesis, spectroscopy, X-ray structure elucidation and DFT calculations

作者：L.C. Dias^a ; G.M. de Lima^a ; ^{gmlima@ufmg.br} ; C.B. Pinheiro^b ; M.A.C. Nascimento^c ; R.S. Bitzer^c ; ^{rodrigobitzer@gmail.com}

关键词：Nitroaromatic compounds ; Thiosemicarbazones ; X-ray structure analysis ; Hirshfeld surface analysis ; DFT calculations

刊名：Journal of Molecular Structure

出版年：2017

7.Ruthenium(II) bipyridine complexes incorporating (NN′S) azoimine ancillary ligands. Synthesis, spectroscopy, solid state structure and DFT calculations

作者：Mousa Al-Noaimi^a ; ^{manoaimi@hu.edu.jo} ; Firas F. Awwadi^b ; Bara Atallah^a ; Deeb Taher^b ; Ayman Hammoudeh^c ; Heinrich Lang^d ; Tobias Rü ; ffer^d

关键词：Ru(II) (NN&prime ; S) azoimine complex ; X-ray structure ; Electrochemistry ; Photophysical property ; DFT calculation

刊名：Polyhedron

出版年：2017

8.Synthesis, structure, spectral properties and DFT quantum chemical calculations of 4-aminoazobenzene dyes. Effect of intramolecular hydrogen bonding on photoisomerization

作者：Anton Georgiev^a ; ^{antonchem@abv.bg} ; Emil Bubev^a ; Deyan Dimov^b ; Denitsa Yancheva^c ; Ivaylo Zhivkov^b ; ^d ; Jozef Krajčovič^d ; Martin Vala^d ; Martin Weiter^d ; Maria Machkova^a

关键词：4-aminoazobenzene dyes ; DFT quantum chemical calculations ; HOMO and LUMO energy levels ; Solvatochromism ; Photoisomerization ; UV-VIS spectroscopy

刊名：Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

出版年：2017

9.Structural stability, electronic and thermodynamic properties of VOPO₄ polymorphs from DFT+U calculations

作者：Wei Sun ; Jincheng Du ; ^{jincheng.du@unt.edu" class="auth_mail" title="E-mail the corresponding author}

关键词：DFT+U ; VOPO4 ; Polymorphs ; Electronic structure ; Thermodynamic stability

刊名：Computational Materials Science

出版年：2017

10.Conformational stability, spectral analysis (infrared, Raman and NMR) and DFT calculations of 2-Amino-5-(ethylthio)-1,3,4-thiadiazole

作者：Tarek A. Mohamed^a ; ^{tarek_ama@hotmail.com} ; ^{tarek_ama@azhar.edu.eg} ; Ahmed E. Hassan^a ; ¹ ; Ibrahim A. Shaaban^a ; Ahmed M. Abuelela^a ; Wajdi M. Zoghaib^b

关键词：2-Amino-5-(ethylthio)-13 ; 4-thiadiazole ; DFT calculations ; Infrared ; Raman and NMR spectra ; Vibrational assignment

刊名：Journal of Molecular Structure

出版年：2017

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