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Wiley电子期刊(40)	ProQuest学位论文(1)	ACS电子期刊(984)
SpringerLink电子期刊(311)	Elsevier电子期刊(1652)

在“Elsevier电子期刊”中，命中：1,652条，耗时：0.0499473 秒

在所有数据库中总计命中：2,988条

1.Structural, spectral, electrochemical and DFT studies of two mononuclear manganese(II) and zinc(II) complexes

作者：Lan-Qin Chai^a ; ^{chailanqin@163.com} ; Li-Jian Tang^a ; Li-Chuan Chen^b ; Jiao-Jiao Huang^a

关键词：Metal complexes ; Crystal structures ; DFT calculations ; Spectral study ; Cyclic voltammetry

刊名：Polyhedron

出版年：2017

2.On the calculation of for electronic excitations in time-dependent density-functional theory

作者：Hemanadhan Myneni ; Mark E. Casida ; ^{mark.casida@univ-grenoble-alpes.fr}

关键词：Time-dependent density-functional theory (TDDFT) ; Excited states ; Open-shell molecules ; Spin-contamination

刊名：Computer Physics Communications

出版年：2017

3.Unraveling the facet-dependent and oxygen vacancy role for ethylene hydrogenation on Co₃O₄ (110) surface: A DFT+U study

作者：Yong-Chao Zhang^a ; ^b ; ¹ ; Lun Pan^a ; ^b ; ¹ ; Jinhui Lu^a ; ^b ; Jiajia Song^a ; ^b ; Zheng Li^a ; ^b ; Xiangwen Zhang^a ; ^b ; Li Wang^a ; ^b ; Ji-Jun Zou^a ; ^b ; ^{jj_zou@tju.edu.cn}

关键词：Ethylene hydrogenation ; Oxygen vacancy ; Co3O4 ; Facet ; Density functional theory

刊名：Applied Surface Science

出版年：2017

4.DFT study of the coverage-dependent chemisorption of molecular H₂ on neutral cobalt dimers

作者：Constantinos D. Zeinalipour-Yazdi ^{c.zeinalipour-yazdi@ucl.ac.uk}

刊名：Surface Science

出版年：2017

5.Synthesis, characterization, density functional study and antimicrobial evaluation of a series of bischelated complexes with a dithiocarbazate Schiff base ligand

作者：E. Zangrando^a ; M.S. Begum^b ; ^{sabina_sust@yahoo.com} ; M.C. Sheikh^c ; R. Miyatake^d ; M.M. Hossain^e ; M.M. Alam^b ; M.A. Hasnat^b ; M.A. Halim^f ; ^g ; S. Ahmed^h ; M.N. Rahman^h ; A. Ghosh^h

关键词：Crystal structure ; DFT calculations ; Dithiocarbazate ; Antimicrobial activity ; Cis/trans configuration

刊名：Arabian Journal of Chemistry

出版年：2017

6.Benchmark study of UV/Visible spectra of coumarin derivatives by computational approach

作者：Muhammad Irfan^a ; Javed Iqbal^a ; ^b ; ^{javedkhattak79@gmail.com} ; ^{javed.iqbal@uaf.edu.pk} ; Bertil Eliasson^c ; Khurshid Ayub^d ; ^{Khurshid@ciit.net.pk} ; Usman Ali Rana^e ; Salah Ud-Din Khan^e

关键词：Benchmarking ; Coumarin ; UV/Vis spectra ; DFT ; Density of states ; Geometry optimization

刊名：Journal of Molecular Structure

出版年：2017

7.Theoretical study of geometric structures and electronic absorption spectra of Iridium(III) complexes based on 2-phenyl-5-nitropyridyl with different ancillary ligands

作者：Houari Brahim^a ; ^{brahim.h@outlook.com} ; Boumediene Haddad^a ; Mohamed Boukabene^a ; Safia Brahim^a ; ^b ; Berkane Ariche^a

关键词：Iridium complex ; Absorption spectra ; Excited state ; Ancillary ligands ; TD-DFT

刊名：Computational and Theoretical Chemistry

出版年：2017

8.Electronic and structural properties of Cob(I)alamin: Ramifications for B₁₂-dependent processes

作者：Manoj Kumar^a ; ^b ; Pawel M. Kozlowski^a ; ^c ; ^{pawel@louisville.edu}

关键词：CNCbl ; cyanocobalamin ; AdoCbl ; adenosylcobalamin ; MeCbl ; methylcobalamin ; CoIIICbl ; cob(III)alamin ; CoIICbl ; cob(II)alamin ; CoICbl ; cob(I)alamin ; MetH ; methionine synthase ; CoFeSP ; corrinoid/Fe-S protein ; MtaBC ; methanol-cobalamin methyltransferase ; Im ; imidazole ; DFT ; density functional theory ; QM/MM ; quantum mechanics/molecular mechanics ; CASSCF ; complete active space self-consistent field ; CASPT2 ; complete active space perturbation theory ; ONIOM ; our own n-layered integrated molecular orbital

刊名：Coordination Chemistry Reviews

出版年：2017

9.Synthesis, characterisation and dynamic behavior of photoactive bipyridyl ruthenium(II)-nicotinamide complexes

作者：Nichola A. Smith^a ; Pingyu Zhang^a ; Luca Salassa^b ; ^c ; ^d ; Abraha Habtemariam^a ; Peter J. Sadler^a ; ^{p.j.sadler@warwick.ac.uk" class="auth_mail" title="E-mail the corresponding author}

关键词：Dynamic behavior ; Polypyridyl Ru(II) complexes ; Nicotinamide ; NMR ; DFT

刊名：Inorganica Chimica Acta

出版年：2017

10.Theoretical study of hydrogen bonding excited states of fluorenone with formaldehyde

作者：Juan Yang ; An Yong Li ; ^{aylifnsy@swu.edu.cn} ; ^{ayli001@swu.edu.cn}

关键词：Time-dependent density functional method (TD DFT) ; Excited states ; Vibrational spectra ; Electronic spectra ; Blue shifted hydrogen bonds

刊名：Computational and Theoretical Chemistry

出版年：2017

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