搜索页_+Vibrational+normal+modes+analysis

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在“Elsevier电子期刊”中，命中：1,115条，耗时：0.0549508 秒

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1.Molecular structure and vibrational properties of pyramidal MPc⁺ phthalocyanine cation in InPcI and LuPc(OAc) complexes

作者：J. Hanuza^a ; P. Godlewska^b ; P. Kadłubański^a ; M. Ptak^a ; ^{m.ptak@int.pan.wroc.pl} ; M. Mączka^a ; Y.S. Gerasymchuk^a ; J. Legendziewicz^c

关键词：Phthalocyanine complexes ; Indium and lutetium compounds ; Raman ; IR ; DFT calculations

刊名：Journal of Molecular Structure

出版年：2017

2.Comparative structural and vibrational study of the four lowest energy conformers of serotonin

关键词：Conformational study ; Vibrational spectra ; MEP ; HOMO-LUMO

刊名：Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

出版年：2017

3.Characterization and intramolecular bonding patterns of busulfan: Experimental and quantum chemical approach

作者：T. Karthick^a ; ^{karthiphy84@gmail.com} ; Poonam Tandon^a ; ^{poonam_tandon@yahoo.co.uk} ; Swapnil Singh^a ; Parag Agarwal^b ; Anubha Srivastava^a

关键词：Busulfan ; Potential energy surface ; Vibrational spectra ; UV&ndash ; Vis spectrum ; Multi-wavefunction analysis ; Atoms in molecules

刊名：Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

出版年：2017

4.Vibrational normal modes calculation in the crystalline state of methylated monosaccharides: Anomers of the methyl-d-glucopyranoside and methyl-d-xylopyranoside molecules

作者：Ilham Naoual Taleb-Mokhtari ; ^{il_taleb@yahoo.fr" class="auth_mail" title="E-mail the corresponding author} ; Abbassia Lazreg ^{ablazreg@yahoo.fr" class="auth_mail" title="E-mail the corresponding author} ; Majda Sekkal-Rahal ^{majsekkal@msn.com" class="auth_mail" title="E-mail the corresponding author} ; Noreya Bestaoui ^{noreya.bestaoui@gmail.com" class="auth_mail" title="E-mail the corresponding author}

关键词：Methyl-α and β- d-glucopyranoside ; Methyl-β-d-xylopyranoside ; IR and Raman spectra ; Vibrational normal modes analysis ; Modified Urey&ndash ; Bradley&ndash ; Shimanouchi force field

刊名：Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

出版年：2016

5.Molecular structure, natural bond analysis, vibrational and electronic spectra, surface enhanced Raman scattering and Mulliken atomic charges of the normal modes of [Mn(DDTC)₂] complex

作者：Claudio A. Té ; llez S.^a ; ^{cayotellez@gmail.com" class="auth_mail" title="E-mail the corresponding author} ; Anilton C. Costa Jr.^b ; M.A. Mondragó ; n^c ; Glaucio B. Ferreira^d ; O. Versiane^b ; J.L. Rangel^a ; G. Mü ; ller Lima^a ; A.A. Martin^a

关键词：Bis(diethyldithiocarbamate)Mn(II) complex ; FT-Infrared and Raman spectra ; DFT method ; NBO analysis ; UV&ndash ; vis spectrum ; SERS effect

刊名：Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

出版年：2016

6.VSCF calculations for the intra- and intermolecular vibrational modes of the water dimer and its isotopologs

作者：Joã ; o G.S. Monteiro ; André ; G.H. Barbosa ; ^{andre@vm.uff.br" class="auth_mail" title="E-mail the corresponding author}

刊名：Chemical Physics

出版年：2016

7.Vibrational properties of C₆₀: A comparison among different inter-atomic potentials

作者：Hossein Nejat Pishkenari ; ^{nejat@sharif.edu" class="auth_mail" title="E-mail the corresponding author} ; Pooriya Ghaf Ghanbari ^{ghanbari_pouria@mech.sharif.edu" class="auth_mail" title="E-mail the corresponding author}

关键词：Fullerene ; Normal modes ; Buckminsterfullerene ; Buckyball ; AIREBO ; Inter-atomic potentials

刊名：Computational Materials Science

出版年：2016

8.QM/MM dynamics of a Peridinin model in triplet state in three prototypical solvents

作者：Daniele Bovi^a ; Alberto Mezzetti^b ; ^c ; ^{alberto.mezzetti@libero.it" class="auth_mail" title="E-mail the corresponding author} ; Leonardo Guidoni^a ; ^{leonardo.guidoni@univaq.it" class="auth_mail" title="E-mail the corresponding author}

关键词：Peridinin ; Carotenoids ; QM/MM calculations ; Triplet state ; Hydrogen bonds ; Solvent effects on vibrational bands

刊名：Vibrational Spectroscopy

出版年：2016

9.Vibrational properties of diterpene rel-(1S, 4aS, 7S,8aS)-7-(vinyl)-tetradecahydro-1,4a-dimethylphenanthrene-7,8a-carbolactone-1-carboxylic acid studied by Raman and infrared spectroscopy together with ab initio calculations

作者：C.B. Silva^a ; ^{cristiano.balbino@fisica.ufc.br" class="auth_mail" title="E-mail the corresponding author} ; ^{cris_balbino@hotmail.com" class="auth_mail" title="E-mail the corresponding author} ; P.T.C. Freire^a ; A.M.R. Teixeira^b ; G.O.M. Gusmã ; o^c ; H.S Santos^d ; M.R.J.R. Albuquerque^d ; P.N. Bandeira^d

关键词：FT-Raman ; FT-IR ; DFT ; PED

刊名：Vibrational Spectroscopy

出版年：2016

10.DFT (B3LYP/LanL2DZ and B3LYP/6311G+(d,p)) comparative vibrational spectroscopic analysis of organic-inorganic compound bis(4-acetylanilinium) tetrachlorocuprate(II)

作者：A. Abkari ; ^{AbirAbkari88@yahoo.fr" class="auth_mail" title="E-mail the corresponding author} ; I. Chaabane ; K. Guidara

关键词：Bis(4-acetylanilinium) tetrachlorocuprate(II) ; FT-IR and FT-Raman spectroscopy ; DFT/B3LYP calculations

刊名：Physica E: Low-dimensional Systems and Nanostructures

出版年：2016

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