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Wiley电子期刊(2)	ProQuest学位论文(1)	ACS电子期刊(59)
SpringerLink电子期刊(102)	Elsevier电子期刊(254)

在“Elsevier电子期刊”中，命中：254条，耗时：0.1439314 秒

在所有数据库中总计命中：418条

1.Synthesis, characterization and computational studies of a novel thieno[2,3-b]thiophene derivative

作者：Yahia N. Mabkhot^a ; ^{yahia@ksu.edu.sa} ; Assem Barakat^a ; ^c ; ^{ambarakat@ksu.edu.sa} ; Saied M. Soliman^b ; ^c ; ^{saied1soliman@yahoo.com} ; Tamer T. El-Idreesy^d ; ^e ; ^{tamertawhid@yahoo.com} ; Hazem A. Ghabbour^f ; ^g ; ^{ghabbourh@yahoo.com} ; Salim S. Al-Showiman^a

关键词：Thieno[2 ; 3-b]thiophene ; Enaminone ; DFT calculations ; B3LYP/6-31G(d ; p) basis set

刊名：Journal of Molecular Structure

出版年：2017

2.Vibrational, structural and electronic study of a pyridinium salt assisted by SXRD studies and DFT calculations

作者：Pablo Labra-Vá ; zquez^a ; Miguel Palma-Contreras^a ; Rosa Santillan^b ; Norberto Farfá ; n^a ; ^{norberto.farfan@gmail.com}

关键词：Pyridinium salt ; Polypyridyl compounds ; Non-linear optics ; DFT ; X-ray diffraction

刊名：Journal of Molecular Structure

出版年：2017

3.Study of vibrational spectra and hydrogen bonding network in dimeric and tetrameric model of ampicillin using DFT and AIM approach

作者：Anuradha Shukla ; Eram Khan ; Poonam Tandon ; ^{poonam_tandon@yahoo.co.uk} ; Kirti Sinha

关键词：Ampicillin ; DFT methods ; NBO analysis ; Hydrogen bonding ; Chemical reactivity ; Spectral analysis

刊名：Journal of Molecular Structure

出版年：2017

4.An investigation by DFT of the electronic structure and magnetic properties of a novel μ-oxo-iron(III) complex with the 1,10-phenathroline ligand

作者：W. Selmi^a ; ^{selmiwafa88@gmail.com} ; J. Abdelhak^a ; M. Marchivie^b ; ^c ; G. Chastanet^b ; ^c ; M.F. Zid^a

关键词：Crystal structure ; Oxo-bridged diiron ; Rietveld refinement ; Magnetic properties ; DFT

刊名：Polyhedron

出版年：2017

5.Evaluation of cytotoxic effect of the combination of a pyridinyl carboxamide derivative and oxaliplatin on NCI-H1299 human non-small cell lung carcinoma cells

作者：Sarah Fernandes Teixeira^a ; Ricardo Alexandre de Azevedo^b ; Arthur Carvalho Silva^c ; Rodolpho Campos Braga^c ; Salomã ; o Dó ; ria Jorge^b ; José ; Alexandre Marzagã ; o Barbuto^b ; Carolina Horta Andrade^c ; Dr. Adilson Kleber Ferreira^b ; ^{ferreira-kleber@usp.br}

关键词：NSCLC ; Non-small cell lung cancer ; VS ; virtual screening ; EGFR ; epidermal growth factor receptor ; ALK ; anaplastic lymphoma kinase ; FDA ; Food and Drug Administration ; PBS ; phosphate buffered saline ; DMSO ; dimethyl sulfoxide ; MTT ; 3-[4 ; 5-dimethylthiazol-2-yl]-2 ; 5-diphenyltetrazolium bromide ; PI ; Propidium Iodide ; FBS ; fetal bovine serum ; CI ; combination index ; MEP ; molecular electrostatic potential maps ; HOMO ; highest occupied molecular orbital ; LUMO ; lowest unoccupied molecular orbital ; ClogP ; ca

刊名：Biomedicine & Pharmacotherapy

出版年：2016

6.Synthesis and structure of new 1-cyanoacetyl-4-arylsemicarbazide derivatives with potential anticancer activity

作者：Monika Pitucha^a ; ^{monika.pitucha@umlub.pl" class="auth_mail" title="E-mail the corresponding author} ; Karolina Sobotka-Polska^a ; Radosław Keller^b ; Anna Pachuta-Stec^a ; Ewaryst Mendyk^b ; Agnieszka A. Kaczor^c ; ^d ; ^{agnieszka.kaczor@umlub.pl" class="auth_mail" title="E-mail the corresponding author}

关键词：Semicarbazide ; Spectroscopy ; Tautomerism ; Quantum chemical calculations

刊名：Journal of Molecular Structure

出版年：2016

7.Spectroscopic investigation and chemical properties analysis on anticancer compound; α,α,ά,ά-Tetrabromo-p-Xylene with computational analysis

作者：M. Manzoor ali^a ; Gene George^a ; S. Ramalingam^b ; ^{ramalingam.physics@gmail.com" class="auth_mail" title="E-mail the corresponding author} ; S. Periandy^c ; V. Gokulakrishnan^b

关键词：ααά ; ά-Tetrabromo-p-Xylene ; Mulliken charges ; Contour map ; NLO ; Frontier molecular orbital ; Electrostatic potential

刊名：Journal of Molecular Structure

出版年：2016

8.Supramolecular architecture of third-order nonlinear optical ammonium picrate: Crystal growth and DFT approach

作者：Aditya Prasad A.^a ; ^b ; Kalainathan S.^c ; Meenakshisundaram S.P.^b ; ^{aumats2009@gmail.com" class="auth_mail" title="E-mail the corresponding author}

关键词：Crystal growth ; Supramolecularity ; Molecular interactions ; DFT ; Z-Scan

刊名：Optik - International Journal for Light and Electron Optics

出版年：2016

9.Experimental and theoretical investigation on the structural characterization and orientation preferences of 2-hydroxy-1-naphthoic acid/β-cyclodextrin host-guest inclusion complex

作者：K. Sivakumar^a ; ^{chemshiva@gmail.com" class="auth_mail" title="E-mail the corresponding author} ; T.R. Ragi^a ; D. Prema^b ; ^c ; T. Stalin^d

关键词：β-Cyclodextrin ; 2-Hydroxy-1-naphthoic acid ; Orientation preference of guest ; HOMO-LUMO ; Electrostatic potential maps

刊名：Journal of Molecular Liquids

出版年：2016

10.Infrared, Raman and ultraviolet with circular dichroism analysis and theoretical calculations of tedizolid

作者：Katarzyna Michalska^a ; Mikołaj Mizera^b ; Kornelia Lewandowska^c ; Judyta Cielecka-Piontek^b ; ^{jpiontek@ump.edu.pl" class="auth_mail" title="E-mail the corresponding author}

关键词：Tedizolid ; Identication ; Enantiomeric purity ; FT-IR ; Raman ; UV-CD ; HOMO-LUMO ; MEP

刊名：Journal of Molecular Structure

出版年：2016

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