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Elsevier电子期刊(32)

在“Elsevier电子期刊”中，命中：32条，耗时：0.0459777 秒

在所有数据库中总计命中：57条

1.Structure, vibrational spectra and DFT characterization of the intra- and inter-molecular interactions in 2-hydroxy-5-methylpyridine-3-carboxylic acid - Normal modes of the eight-membered HB ring

作者：P. Godlewska ; J. Ja艅czak ; E. Kucharska ; J. Hanuza ; J. Lorenc ; J. Michalski ; L. Dymi艅ska ; Z. W臋gli艅ski

关键词：Vibrational spectra ; DFT ; HB ring ; X-ray ; Hydrogen bridge ; Dimer

刊名：Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

出版年：24 February, 2014

2.An ONIOM study on the distribution, local structure and strength of Br枚nsted acid sites in FER zeolite

作者：Rui Liu ; Jie Zhang ; Xiuliang Sun ; Chongpin Huang ; Biaohua Chen

关键词：Density functional theory ; ONIOM ; FER zeolite ; Al distribution ; Brö ; nsted acidity

刊名：Computational and Theoretical Chemistry

出版年：1 January, 2014

3.Mono- and di-alkyl-[1,3,5]-dithiazinanes and their N-borane adducts revisited. Structural and theoretical study

作者：Angelina Flores-Parra ; Carlos Guadarrama-P¨¦rez ; Juan Carlos G¨¢lvez Ruiz ; Sonia A. S¨¢nchez Ruiz ; Galdina V. Suarez-Moreno ; Rosalinda Contreras

关键词：2 ; 5-Dialkyl-[13 ; 5]-dithiazinanes ; N&ndash ; BH3-5-alkyl-[13 ; 5]-dithiazinanes ; X-ray diffraction analyses ; Theoretical analysis of conformers

刊名：Journal of Molecular Structure

出版年：2013

4.Structural study, NCA, FT-IR, FT-Raman spectral investigations, NBO analysis and thermodynamic properties of 2¡ä,4¡ä-difluoroacetophenone by HF and DFT calculations

作者：K. Parimala^a ; V. Balachandran^b ; ^{brsbala@rediffmail.com}

关键词：2&prime ; 4&prime ; -Difluoroacetophenone ; FT-IR ; FT-Raman ; PED ; NBO

刊名：Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

出版年：2013

5.Structural significance of hypermodified nucleic acid base hydroxywybutine (OHyW) which occur at 37th position in the anticodon loop of yeast tRNA^Phe

作者：Navanath M. Kumbhar^b ; Bajarang V. Kumbhar^a ; Kailas D. Sonawane^a ; ^c ; ^{kds_biochem@unishivaji.ac.in}

关键词：Transfer RNA ; Hypermodified nucleoside ; Hydroxywybutine ; PM3 ; Molecular dynamics (MD) simulation

刊名：Journal of Molecular Graphics and Modelling

出版年：2012

6.Density functional theory analysis and spectral studies on amyloid peptide Aβ(28–35) and its mutants A30G and A30I

作者：Sureshbabu Nagarajan ; Jayakumar Rajadas ; E.J. Padma Malar

关键词：Alzheimer’ ; s disease ; Amyloid-β ; peptide ; Mutant peptide ; Conformational analysis ; B3LYP/6-31G* structural optimization

刊名：Journal of Structural Biology

出版年：2010

7.Precise structural analysis of α-helical polypeptide by quantum-chemical calculation related to reciprocal side-chain combination of two L-phenylalanine residues

作者：Subaru Niimura ; Hiromichi Kurosu ; Akira Shoji

关键词：Quantum-chemical calculation ; L-phenylalanine ; Reciprocal side-chain combination ; α ; -Helix ; Chemical shift

刊名：Journal of Molecular Structure

出版年：2010

8.Predicting the free radical scavenging activity of curcumin derivatives

作者：Apilak ; Worachartcheewan^a ; ; ^b ; Chanin ; Nantasenamat^a ; ; ^b ; ; ^{mtcnt@mahidol.ac.th} ; Chartchalerm ; Isarankura-Na-Ayudhya^b ; Supaluk ; Prachayasittikul^c ; Virapong ; Prachayasittikul^b ; ; ^{mtvpr@mahidol.ac.th}

关键词：Curcumin ; Antioxidant activity ; Classification structure-activity relationship ; Quantitative structure&ndash ; activity relationship ; Partial least squares ; Support vector machine ; Multiple linear regression

刊名：Chemometrics and Intelligent Laboratory Systems

出版年：2011

9.The influence of NH₃-attaching on the NMR and NQR parameters in the (6,0) zigzag single-walled BPNTs: a density functional study

作者：Mohammad T. ; Baei^a ; ; ^{Baei52@yahoo.com} ; Ali Varasteh ; Moradi^b ; Masoumeh ; Moghimi^c ; Parviz ; Torabi^d

关键词：Boron phosphide nanotubes ; NMR ; NQR ; DFT

刊名：Computational and Theoretical Chemistry

出版年：2011

10.Vibrational spectra, normal modes, ab initio and DFT calculations for 6-Chloro- and 7-Chloro-4-bromomethylcoumarins

作者：J. Tonannavar ; Jayashree Yenagi ; Veenasangeeta Sortur ; V.B. Jadhav ; M.V. Kulkarni

关键词：Infrared ; Raman ; RHF ; B3LYP ; 6-Chloro-4-bromomethylcoumarin and 7-Chloro-4-bromomethylcoumarin

刊名：Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

出版年：2010

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