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在“Elsevier电子期刊”中，命中：417条，耗时：小于0.01 秒

1.Atom-triatom rigid rotor inelastic scattering with the MultiConfiguration Time Dependent Hartree approach

作者：Steve Ndengué ; ^a ; Richard Dawes^a ; ^{dawesr@mst.edu} ; Fabien Gatti^b ; Hans-Dieter Meyer^c

关键词：Quantum dynamics ; Inelastic scattering ; Time-dependent ; Close-coupling

刊名：Chemical Physics Letters

出版年：2017

2.Calculations with spectroscopic accuracy for energies, transition rates, hyperfine interaction constants, and Landé g_J-factors in nitrogen-like Kr XXX

作者：K. Wang^a ; ^b ; ^c ; S. Li^b ; P. Jö ; nsson^d ; N. Fu^a ; W. Dang^a ; X.L. Guo^e ; C.Y. Chen^c ; J. Yan^b ; Z.B. Chen^f ; ^{chenzb008@qq.com} ; R. Si^c ; ^{rsi13@fudan.edu.cn}

关键词：Atomic data ; N-like Kr ; Multiconfiguration Dirac-Fock method ; Many-body perturbation theory

刊名：Journal of Quantitative Spectroscopy and Radiative Transfer

出版年：2017

3.Multiconfigurational and DFT analyses of the electromeric formulation and UV-vis absorption spectra of the superoxide adduct of ferrous superoxide reductase

作者：Amr A.A. Attia^a ; ¹ ; Daniela Cioloboc^b ; ¹ ; Alexandru Lupan^a ; Radu Silaghi-Dumitrescu^a ; ^{rsilaghi@chem.ubbcluj.ro}

关键词：Superoxide reductase ; SOR ; CASSCF ; TD-DFT ; Non-heme iron ; Electromerism

刊名：Journal of Inorganic Biochemistry

出版年：2016

4.A comparative study of one and two dimensional π-conjugated systems

作者：Ana E. Torres ; Reyes Flores ; Serguei Fomine ; ^{fomine@servidor.unam.mx" class="auth_mail" title="E-mail the corresponding author}

关键词：Graphene ; DFT ; Restricted active space ; Multiconfigurational ; Polyacetylene ; Porous graphene

刊名：Synthetic Metals

出版年：2016

5.Transition probabilities of the low-lying levels of Kr XXIV

作者：Chuanke Wang^a ; ^c ; Hao Liu^c ; Feng Hu^b ; Jin Li^c ; Shenye Liu^c ; Yongkun Ding^c ; Jiamin Yang^c ; Gang Jiang^a ; ^{gjiang@scu.edu.cn" class="auth_mail" title="E-mail the corresponding author}

关键词：Atomic data ; Atomic processes ; Transition probabilities

刊名：Atomic Data and Nuclear Data Tables

出版年：2016

6.The K x-ray line structures of the 3d-transition metals in warm dense plasma

作者：E. Szymańska^a ; Ł. Syrocki^b ; K. Słabkowska^a ; M. Polasik^a ; ^{mpolasik@uni.torun.pl" class="auth_mail" title="E-mail the corresponding author} ; J. Rzadkiewicz^c

关键词：K x-ray lines ; Outer-shell ionization ; Plasma diagnostics ; 3d-transition metals

刊名：High Energy Density Physics

出版年：2016

7.Electronic structure theory of the superheavy elements

作者：Ephraim Eliav^a ; ^{ephraim@tau.ac.il" class="auth_mail" title="E-mail the corresponding author} ; Stephan Fritzsche^b ; ^c ; ^{s.fritzsche@gsi.de" class="auth_mail" title="E-mail the corresponding author} ; Uzi Kaldor^a ; ^{kaldor@tau.ac.il" class="auth_mail" title="E-mail the corresponding author}

关键词：Superheavy elements ; Relativity ; Electron correlation ; Coupled cluster methods ; Multiconfiguration SCF

刊名：Nuclear Physics A

出版年：2015

8.Systematic study of the K X-ray spectra for hollow krypton and xenon atoms in collision process

作者：X. Chen^a ; K. Ma^a ; C.Z. Dong^a ; ^{dongcz@nwnu.edu.cn" class="auth_mail" title="E-mail the corresponding author} ; D.H. Zhang^a ; C.J. Shao^b ; D.Y. Yu^b ; X.H. Cai^b

关键词：K X-ray satellites and hypersatellites ; Energy shifts ; Spectator hole

刊名：Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms

出版年：2015

9.First-principles simulations of vibrational states and spectra for and clusters using multiconfiguration time-dependent Hartree approach

作者：脕lvaro Vald茅s ; Rita Prosmiti

关键词：Vibrational quantum dynamics ; Potential energy surfaces ; Electronic structure calculations

刊名：Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

出版年：5 February, 2014

10.Molecular and electronic structure of Tc₂(O₂CCH₃)₂Cl₄ studied by multiconfigurational quantum chemical methods

作者：Tanya K. Todorova ; Frederic Poineau ; Paul M. Forster ; Laura Gagliardi ; Kenneth R. Czerwinski ; Alfred P. Sattelberger

关键词：SCXRD ; single crystal X-ray diffraction ; DFT ; density functional theory ; CASPT2 ; Complete Active Space Second-order Perturbation Theory ; EBO ; effective bond order

刊名：Polyhedron

出版年：9 March, 2014

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