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在“Elsevier电子期刊”中，命中：93条，耗时：0.0859879 秒

在所有数据库中总计命中：395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.Applications of computational chemistry to the study of the antiradical activity of carotenoids: A review

作者：Debora Luana Monego ; ^{debora.monego@gmail.com" class="auth_mail" title="E-mail the corresponding author} ; Marcelo Barcellos da Rosa ; Paulo Cí ; cero do Nascimento

关键词：B3LYP ; Becke ; three-parameter ; Lee-Yang-Parr exchange-correlation functional ; BPW91 ; combination of GGA exchange functional of Becke and GGA correlation functional of Perdew and Wang ; CAR ; carotenoid ; CASMP2 ; complete active space Mø ; ller-Plesset 2nd order perturbation theory ; DFT ; density functional theory ; EA ; electron affinity ; FEDAM ; full-electron donor-acceptor map ; GGA ; generalized gradient approximation ; HOMO ; highest occupied molecular orbital ; IE ; ionization energy ; LUMO ; lowest u

刊名：Food Chemistry

出版年：2017

3.Redox chemistry of cobalamin and its derivatives

作者：I.A. Dereven&rsquo ; kov^a ; ^{derevenkov@gmail.com" class="auth_mail" title="E-mail the corresponding author} ; D.S. Salnikov^a ; R. Silaghi-Dumitrescu^b ; S.V. Makarov^a ; O.I. Koifman^a

关键词：Cbl ; cobalamin ; Cbi ; cobinamide ; Ado ; 5&prime ; -deoxyadenosyl ; ATP ; adenosine triphosphate ; bpy ; 2 ; 2&prime ; -bipyridine ; CASPT2 ; complete active space perturbation theory ; CASSCF ; complete active space self-consistent field ; CoA ; coenzyme A ; DDT ; 1 ; 1-bis(4-chlorophenyl)-22 ; 2-trichloroethane ; DMBI ; 5 ; 6-dimethylbenzimidazole ; DMF ; dimethyl formamide ; DMSO ; dimethyl sulfoxide ; DFT ; density functional theory ; GSH ; l-glutathione ; HMS ; hydroxymethanesulfinate ; LMCT ; ligand to metal charge transfer ; LUM

刊名：Coordination Chemistry Reviews

出版年：2016

4.Ab initio theoretical study of 4f鈫?d transitions in Eu²⁺-doped CaF₂

作者：Fumihiko Aiga ; Ryosuke Hiramatsu ; Kunio Ishida

关键词：Europium ; Calcium fluoride ; Complete active space self-consistent field ; Embedded cluster model ; Absorption spectra

刊名：Journal of Luminescence

出版年：January, 2014

5.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

6.A theoretical study of zero-field splitting in Fe(IV)S₆ (S = 1) and Fe(III)S₆ (S = 1/2) core complexes, [Fe^IV(Et₂dtc)_3?n(mnt)_n]⁽ⁿ

作者：Mihail Atanasov^a ; ^b ; ^{mihail.atanasov@mpi-mail.mpg.de} ; Panida Surawatanawong^c ; Karl Wieghardt^a ; Frank Neese^a ; ^{neese@mpi-mail.mpg.de}

关键词：Single molecule magnetism (SMM) ; Magnetization ; Magnetic susceptibility ; Spin-Hamiltonian (SH) ; Zero-field splitting ; Ab initio multireference methods ; Complete active space self-consistent field (CASSCF) ; N-electron valence second order perturbation theo

刊名：Coordination Chemistry Reviews

出版年：2013

7.Direct diabatization of electronic states by the fourfold-way: Including dynamical correlation by multi-configuration quasidegenerate perturbation theory with complete active space self-consistent-field diabatic molecular orbitals

作者：Ke R. Yang ^{yang1466@umn.edu} ; Xuefei Xu ^{xuxuefei@gmail.com} ; Donald G. Truhlar ; ^{truhlar@umn.edu}

刊名：Chemical Physics Letters

出版年：2013

8.Automated evaluation of matrix elements between contracted wavefunctions: A Mathematica version of the FRODO program

作者：C. Angeli ; R. Cimiraglia ; ^cim@unife.it

关键词：CAS-SCF wavefunctions ; Internally contracted functions ; Matrix elements ; Symbolic algebra

刊名：Computer Physics Communications

出版年：2013

9.State specific multireference M?ller-Plesset perturbation theory: A few applications to ground, excited and ionized states

作者：Sudip Chattopadhyay^a ; ^{sudip_chattopadhyay@rediffmail.com} ; Uttam Sinha Mahapatra^b ; ^{uttam.mahapatra@linuxmail.org} ; Rajat K. Chaudhuri^c ; ^{rkchaudh@iiap.res.in}

关键词：State specific multireference Mø ; ller&ndash ; Plesset perturbation theory ; Ground ; or excited/ionized states ; Spectroscopic constants ; Excitation or ionization energy

刊名：Chemical Physics

出版年：2012

10.The predicted infrared spectrum of the hypermetallic molecule CaOCa in its lowest two electronic states and

作者：B. Ostoji? ; P.R. Bunker ; P. Schwerdtfeger ; Artur Gertych ; Per Jensen

关键词：CaOCa ; Ab initio 3D potential energy surfaces ; Rovibronic spectra

刊名：Journal of Molecular Structure

出版年：2012

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