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在“Elsevier电子期刊”中，命中：604条，耗时：0.0400063 秒

在所有数据库中总计命中：286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.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

4.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

5.Carbon quantum dots as new hole transport material for perovskite solar cells

作者：Sofia Paulo^a ; ^b ; Georgiana Stoica^a ; Werther Cambarau^a ; Eugenia Martinez-Ferrero^b ; ^{eugenia.martinez@eurecat.org} ; Emilio Palomares^a ; ^c ; ^{epalomares@iciq.es}

关键词：CQD ; carbon quantum dot ; HTM ; hole transport material ; MAPI ; methylammonium lead iodide perovskite ; GQD ; graphene quantum dots ; ETM ; electron transport material ; FTO ; fluorine tin oxide ; PL ; photoluminescence ; HOMO ; highest occupied molecular orbital ; LUMO ; lowest unoccupied molecular orbital

刊名：Synthetic Metals

出版年：2016

6.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

7.Diversity of monomeric dioxo chromium species in Cr/silicalite-2 catalysts: A hybrid density functional study

作者：Mehdi Ghambarian^a ; Zahra Azizi^b ; Mohammad Ghashghaee^c ; ^{m.ghashghaee@ippi.ac.ir" class="auth_mail" title="E-mail the corresponding author}

关键词：BCP ; bond critical point ; DFT ; density functional theory ; FMO ; frontier molecular orbital ; HDPE ; high-density polyethylene ; HOMO ; highest occupied molecular orbital ; LUMO ; lowest unoccupied molecular orbital ; NBO ; natural bond orbital ; NNN ; next-nearest-neighbor ; QTAIM ; quantum theory of atoms in molecules

刊名：Computational Materials Science

出版年：2016

8.A knowledge-based expert rule system for predicting mutagenicity (Ames test) of aromatic amines and azo compounds

作者：Domenico Gadaleta^a ; ^{domenico.gadaleta@marionegri.it" class="auth_mail" title="E-mail the corresponding author} ; Serena Manganelli^a ; Alberto Manganaro^b ; Nicola Porta^a ; Emilio Benfenati^a

关键词：ADME ; adsorption distribution metabolism excretion ; AGG ; amine-generating group ; CDK ; chemistry development kit ; EDG ; electron donating group ; EPA ; Environmental Protection Agency ; EWG ; electron-withdrawing group ; FN ; false negative ; FP ; false positive ; GA-MLR ; genetic algorithm-multiple linear regression ; GLP ; good laboratory practice ; GTI ; genotoxic impurity ; HOMO ; highest occupied molecular orbital ; k-NN ; k-Nearest Neighbor ; LUMO ; lowest unoccupied molecular orbital ; MCC ; Matthews correlation

刊名：Toxicology

出版年：2016

9.Platinum based radiochemotherapies: Free radical mechanisms and radiotherapy sensitizers

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

关键词：AEA ; adiabatic electron affinity ; 5FU ; 5-fluorocil ; G ; Guanine ; HOMO ; highest occupied molecular orbital ; LUMO ; lowest unoccupied molecular orbital ; ET ; electron transfer ; DET ; dissociative electron transfer ; PCET ; proton coupled electron transfer ; NAPCET ; nucleophilic assisted proton coupled electron transfer ; TS ; transition state ; ΔG&Dagger ; free energy of activation ; ΔH&Dagger ; enthalpy of activation ; ΔS&Dagger ; entropy of activation ; FOLFOX ; oxaliplatin+5-fluorocil+folinic acid combinatio

刊名：Free Radical Biology and Medicine

出版年：2016

10.Isolation, spectroscopic characterization, X-ray, theoretical studies as well as in vitro cytotoxicity of Samarcandin

作者：Salar Hafez Ghoran^a ; ^{S_Hafezghoran@yahoo.com" class="auth_mail" title="E-mail the corresponding author} ; ^{S.Hafezghoran@gu.ac.ir" class="auth_mail" title="E-mail the corresponding author} ; Vahideh Atabaki^b ; Esmaeil Babaei^c ; Seyed Reza Olfatkhah^a ; Michal Dusek^d ; Vaclav Eigner^d ; Alireza Soltani^e ; Aliakbar Dehno Khalaji^b ; ^{Alidkhalaji@yahoo.com" class="auth_mail" title="E-mail the corresponding author}

关键词：DFT ; density functional theory ; DMEM ; Dulbecco&rsquo ; s modified Eagle&rsquo ; s medium ; FBS ; fatal bovine serum ; FT-IR ; Fourier transform infrared spectroscopy ; GIAO ; gauge included atomic orbital ; HOMO ; highest occupied molecular orbital ; LUMO ; lowest unoccupied molecular orbital ; TD-DFT ; time-dependent density functional theory ; TLC ; thin layer chromatography ; NMR ; nuclear magnetic resonance ; MTT ; 3-[4 ; 5-dimethylthiazol-2-yl] 2 ; 5-iphenyltetrazolium bromide ; UV&ndash ; Vis ; ultraviolet&ndash ; visibl

刊名：Bioorganic Chemistry

出版年：2016

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