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在“Elsevier电子期刊”中，命中：383条，耗时：0.1039502 秒

在所有数据库中总计命中：1,762条

1.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

2.PyVCI: A flexible open-source code for calculating accurate molecular infrared spectra

作者：Marat Sibaev ; Deborah L. Crittenden ; ^{deborah.crittenden@canterbury.ac.nz" class="auth_mail" title="E-mail the corresponding author}

关键词：Vibrational configuration interaction ; Coriolis coupling ; Infrared spectroscopy ; Normal mode expansion ; Sextic force field ; Excitation order ; Sparse matrix

刊名：Computer Physics Communications

出版年：2016

3.A ruthenium polypyridyl complex with the antihypertensive drug valsartan: Synthesis, theoretical calculations and interaction studies with human serum albumin

作者：Roger S. de Oliveira^a ; Elisangela F. Boffo^b ; Felipe C.C. Reis^c ; Sofia Nikolaou^c ; Karla F. Andriani^d ; Giovanni F. Caramori^d ; Fabio G. Doro^a ; ^{fgdoro@gmail.com" class="auth_mail" title="E-mail the corresponding author}

关键词：Ruthenium ; Valsartan ; Antihypertensive drug ; Human serum albumin ; Metallopharmaceutical

刊名：Polyhedron

出版年：2016

4.Study of electron-vibrational interaction in 5d states of Ce³⁺ ions in the chloroapatite system

作者：Priyanka D. Bhoyar^a ; M.G. Brik^b ; ^c ; ^d ; ^e ; ^{brik@ut.ee" class="auth_mail" title="E-mail the corresponding author} ; S.J. Dhoble^a ; ^{sjdhoble@rediffmail.com" class="auth_mail" title="E-mail the corresponding author}

关键词：Computer modeling and simulation ; Luminescence ; Photoemission ; Photoluminescence spectroscopy ; Optical properties

刊名：Materials Chemistry & Physics

出版年：2016

5.Absolute configuration assignment of oxindole derivatives by vibrational circular dichroism exciton coupling

作者：Claudia I. Bautista-Herná ; ndez^a ; Reyna E. Cordero-Rivera^a ; Erick A. Zú ; ñ ; iga-Estrada^a ; Nayely Trejo-Carbajal^a ; Myriam Melé ; ndez-Rodrí ; guez^a ; ; Oscar R. Suá ; rez-Castillo^a ; ^{osuarez@uaeh.edu.mx" class="auth_mail" title="E-mail the corresponding author} ; Maricruz Sá ; nchez-Zavala^a ; Martha S. Morales-Rí ; os^b ; Pedro Joseph-Nathan^b

刊名：Tetrahedron: Asymmetry

出版年：2016

6.A theoretical probe for pentavalent bis-imido uranium complexes containing diverse axial substituents and equatorial donors: UN multiple bond and structural/electronic properties

作者：Yuan-Ru Guo^a ; ^{guoyrnefu@163.com" class="auth_mail" title="E-mail the corresponding author} ; Ning Qu^b ; Qing-Jiang Pan^b ; ^{panqjitc@163.com" class="auth_mail" title="E-mail the corresponding author}

关键词：bis(imido) uranium(V) complexes ; UN multiple bond ; Electronic structure ; Vibrational spectra ; Relativistic DFT

刊名：Computational and Theoretical Chemistry

出版年：2016

7.Diffusion coefficients of alloying elements in dilute Mg alloys: A comprehensive first-principles study

作者：Bi-Cheng Zhou ; ^{zhoubicheng@gmail.com" class="auth_mail" title="E-mail the corresponding author} ; ^{bicheng.zhou@psu.edu" class="auth_mail" title="E-mail the corresponding author} ; Shun-Li Shang ; Yi Wang ; Zi-Kui Liu

关键词：Magnesium alloys ; Bulk diffusion ; First-principles calculation ; Kinetics

刊名：Acta Materialia

出版年：2016

8.Selectivity in the inelastic rotational scattering of hydrogen molecules from graphite

作者：Maria Rutigliano^a ; ^{maria.rutigliano@cnr.it" class="auth_mail" title="E-mail the corresponding author} ; Fernando Pirani^b

刊名：Chemical Physics

出版年：2016

9.Vibrational relaxation as the driving force for wavelength conversion in the peridinin-chlorophyll a-protein

作者：Jan P. Gö ; tze^a ; ^{jpg9@st-andrews.ac.uk" class="auth_mail" title="E-mail the corresponding author} ; Bora Karasulu^b ; ¹ ; Mahendra Patil^c ; Walter Thiel^b

关键词：BLA ; bond length alternation ; Chl ; chlorophyll ; CPCM ; conductor polarization continuum model ; EET ; excitation energy transfer ; HOMO ; highest occupied molecular orbital ; IC ; internal conversion ; ICT ; intramolecular charge transfer ; LE ; local excitation ; LUMO ; lowest unoccupied molecular orbital ; MD ; molecular dynamics ; MRCI ; multireference configuration interaction ; PCP ; peridinin&ndash ; chlorophyll a-protein ; Per ; peridinin ; QM/MM ; quantum mechanics/molecular mechanics ; TD-DFT ; time-dependent den

刊名：Biochimica et Biophysica Acta (BBA) - Bioenergetics

出版年：2015

10.Optical spectroscopy, thermal quenching and electron-vibrational interaction of the octahedrally coordinated Eu²⁺ ion in SrAl₂B₂O₇

作者：S.J. Camardello^a ; ^{Sam.Camardello@ge.com" class="auth_mail} ; P.J. Toscano^b ; M.G. Brik^c ; A.M. Srivastava^a

关键词：Eu2+ ; Octahedral coordination ; Thermal quenching ; Electron&ndash ; vibrational interaction

刊名：Journal of Luminescence

出版年：July, 2014

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