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在“Elsevier电子期刊”中，命中：1,026条，耗时：0.0759569 秒

在所有数据库中总计命中：453条

1.A computational investigation on the structure, global parameters and antioxidant capacity of a polyphenol, Gallic acid

作者：Vijisha K. Rajan ; K. Muraleedharan ; ^{kmuralika@gmail.com" class="auth_mail" title="E-mail the corresponding author}

关键词：GA ; Gallic acid ; DFT ; density functional theory ; NBO ; Natural Bond Orbital ; ESP ; electrostatic potential ; SDF ; standard data file ; GJF ; Gaussian Job File ; HOMO ; Highest Occupied Molecular Orbital ; LUMO ; Lowest Unoccupied Molecular Orbital ; AIP ; Adiabatic Ionization Potential ; ETE ; Electron Transfer Enthalpy ; BDE ; bond dissociation energy ; HAT ; hydrogen atom transfer ; SET ; single electron transfer ; SET-PT ; single-electron transfer followed by proton transfer ; PDE ; proton dissociation energy ; SPLE

刊名：Food Chemistry

出版年：2017

2.Chemical photoallergy: photobiochemical mechanisms, classification, and risk assessments

作者：Satomi Onoue^a ; ^{onoue@u-shizuoka-ken.ac.jp}Author Vitae ; Yoshiki Seto^a ; Hideyuki Sato^a ; Hayato Nishida^b ; Morihiko Hirota^b ; Takao Ashikaga^b ; Anne Marie Api^c ; David Basketter^d ; Yoshiki Tokura^e

关键词：3T3 NRU PT ; 3T3 neutral red uptake phototoxicity testing ; AOP ; adverse outcome pathway ; DEREK ; deductive estimation of risk from existing knowledge ; HOMO-LUMO gap ; energy gap between the highest occupied molecular orbital and the lowest unoccupied molecular orbital ; ICH ; International Council for Harmonization of Technical Requirements for Pharmaceuticals for human use ; IFRA ; International Fragrance Association ; LLNA ; local lymph node assay ; MEC ; molar extinction coefficient ; mROS assay ; micella

刊名：Journal of Dermatological Science

出版年：2017

3.The SERS effect in coordination chemistry

作者：Daniel GrasseschiAuthor Vitae ; Henrique E. Toma ; ^{henetoma@iq.usp.br}Author Vitae

关键词：AFM ; atomic force microscopy ; AuNP ; gold nanoparticle ; bipy ; bipyridine ; bptz ; 3 ; 6-bi-2-pyridyl-124 ; 5-tetrazine ; CHEM ; non-resonant chemical mechanism ; CT ; charge-transfer ; CTAB ; cetyltrimethylammonium bromide ; dcbpy ; 4 ; 4&prime ; -dicarboxybipyridine ; DDA ; discrete dipole approximation ; DLVO ; Derjarguin-Landau-Verwey-Overbeck ; dmab ; dimercaptoazobenzene ; dmso ; dimethyl sulfoxide ; dz ; dithizone ; EM ; electromagnetic mechanism ; HOMO ; highest occupied molecular orbital ; LSPR ; localized surface plasm

刊名：Coordination Chemistry Reviews

出版年：2017

4.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

5.Solution processed multilayer red, green and blue phosphorescent organic light emitting diodes using carbazole dendrimer as a host

作者：Zainal Abidin Hasan^a ; Kai Lin Woon^b ; ; Wah Seng Wong^b ; Azhar Ariffin^a ; Show-An Chen^c

关键词：Dendrimer ; Multilayer organic light emitting diode ; Solution process ; Carbazole

刊名：Journal of Luminescence

出版年：2017

6.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

7.To inquire the effects of doping on current characteristics of fullerene molecular junction device

作者：Gurdanish Singh ; ^{gurdanishsingh@gmail.com" class="auth_mail" title="E-mail the corresponding author} ; Milanpreet Kaur ; Sorabh Mahajan ; Ravinder Singh Sawhney

关键词：Density-Functional theory (DFT) ; Non-equilibrium Green&rsquo ; s function (NEGF) ; Fullerene(C20) ; Highest occupied molecular orbital

刊名：Materials Today: Proceedings

出版年：2016

8.Fine-tuning the molecular energy levels by incorporating thiophene units onto the π-backbone of core-expanded naphthalene diimides

作者：Dong Lu^a ; ^b ; Xiao-Chun Yang^b ; Bing Leng^b ; Xiao-Di Yang^c ; Cong-Wu Ge^b ; ^{gecongwu@sioc.ac.cn" class="auth_mail" title="E-mail the corresponding author} ; Xue-Shun Jia^a ; ^{xsjia@mail.shu.edu.cn" class="auth_mail" title="E-mail the corresponding author} ; Xi-Ke Gao^b ; ^{gaoxk@mail.sioc.ac.cn" class="auth_mail" title="E-mail the corresponding author}

关键词：Naphthalene diimide ; Thiophene ; Molecular energy level ; Organic transistor ; Organic semiconductor

刊名：Chinese Chemical Letters

出版年：2016

9.Platinum anti-cancer drugs: Free radical mechanism of Pt-DNA adduct formation and anti-neoplastic effect

作者：Clifford W. Fong ^{cwfong@internode.on.net" class="auth_mail" title="E-mail the corresponding author}

关键词：G=Guan ; guanine ; guanosine ; HOMO ; highest occupied molecular orbital ; LUMO ; lowest occupied molecular orbital ; AIE ; adiabatic ionisation energy ; AEA ; adiabatic electron affinity ; TS ; transition state ; ΔE&Dagger ; TS activation energy ; ΔG ; change in free energy ; TΔS ; configurational energy ; R&bull ; free radical of R ; Pt---X ; an abnormally elongated Pt&ndash ; X bond in an activated radical species ; CBDC ; bidentate cyclobutane-1 ; 1-dicarboxylate ligand ; CBDCmono ; mono-dentate cyclobutane-1 ; 1-dicarbo

刊名：Free Radical Biology and Medicine

出版年：2016

10.Evaluation of cytotoxic effect of the combination of a pyridinyl carboxamide derivative and oxaliplatin on NCI-H1299 human non-small cell lung carcinoma cells

作者：Sarah Fernandes Teixeira^a ; Ricardo Alexandre de Azevedo^b ; Arthur Carvalho Silva^c ; Rodolpho Campos Braga^c ; Salomã ; o Dó ; ria Jorge^b ; José ; Alexandre Marzagã ; o Barbuto^b ; Carolina Horta Andrade^c ; Dr. Adilson Kleber Ferreira^b ; ^{ferreira-kleber@usp.br}

关键词：NSCLC ; Non-small cell lung cancer ; VS ; virtual screening ; EGFR ; epidermal growth factor receptor ; ALK ; anaplastic lymphoma kinase ; FDA ; Food and Drug Administration ; PBS ; phosphate buffered saline ; DMSO ; dimethyl sulfoxide ; MTT ; 3-[4 ; 5-dimethylthiazol-2-yl]-2 ; 5-diphenyltetrazolium bromide ; PI ; Propidium Iodide ; FBS ; fetal bovine serum ; CI ; combination index ; MEP ; molecular electrostatic potential maps ; HOMO ; highest occupied molecular orbital ; LUMO ; lowest unoccupied molecular orbital ; ClogP ; ca

刊名：Biomedicine & Pharmacotherapy

出版年：2016

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