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在“Elsevier电子期刊”中，命中：681条，耗时：0.145927 秒

在所有数据库中总计命中：1,332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.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

4.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

5.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

6.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

7.Photoelectron spectroscopy on the charge reorganization energy and small polaron binding energy of molecular film

作者：Satoshi Kera^a ; ^b ; ^{kera@ims.ac.jp" class="auth_mail" title="E-mail the corresponding author} ; Nobuo Ueno^b

关键词：Hopping mobility ; Electron-phonon coupling ; Hole-vibration coupling ; Vibronic satellite ; HOMO fine feature ; Polaron ; Reorganization energy ; Relaxation energy ; Ultraviolet photoelectron spectroscopy ; Organic semiconductor ; Pentacene ; Perfluoropentacene

刊名：Journal of Electron Spectroscopy and Related Phenomena

出版年：2015

8.Cu(I) hybrid inorganic-organic materials with intriguing stimuli responsive and optoelectronic properties

作者：Elena Cariati^a ; ^b ; ^{elena.cariati@unimi.it" class="auth_mail" title="E-mail the corresponding author} ; Elena Lucenti^b ; ^c ; Chiara Botta^d ; Umberto Giovanella^d ; Daniele Marinotto^c ; Stefania Righetto^a

关键词：CC ; cluster centered ; CE ; current efficiency (or luminous efficiency) ; CIE ; chromaticity coordinates ; CRI ; colour rendering index ; CT ; charge transfer ; DF ; delayed fluorescence ; DFT ; density functional theory ; EBL ; exciton bloking layer ; EL ; electroluminescence ; EQE ; external quantum efficiency ; ET ; triplet energy ; ETL ; electron transporting/injecting layer ; HE ; high energy ; HLS ; harmonic light scattering ; HOMO ; highest occupied molecular orbital ; HTL ; hole transporting/injecting layer ; ILCT ; in

刊名：Coordination Chemistry Reviews

出版年：2016

9.Comprehensive QSRR modeling as a starting point in characterization and further development of anticancer drugs based on 17α-picolyl and 17(E)-picolinylidene androstane structures

作者：Strahinja Z. Kovačević^a ; ^{strahko@uns.ac.rs" class="auth_mail" title="E-mail the corresponding author} ; Sanja O. Podunavac-Kuzmanović^a ; Lidija R. Jevrić^a ; Pavle T. Jovanov^b ; Evgenija A. Djurendić^c ; Jovana J. Ajduković^c

关键词：ADME ; absorption ; distribution ; metabolism ; excretion ; ANN ; artificial neural networks ; AR ; androgen receptor negative ; BP ; boiling point ; CP ; critical pressure ; CRRN ; comparison of ranks by random numbers ; CT ; critical temperature ; DE ; Dreiding energy ; EP ; electrostatic potential surface ; GSA ; global sensitivity analysis ; HCA ; hierarchical cluster analysis ; HILI ; hydrophilic-lipophilic surface ; HOMO ; highest occupied molecular orbital ; HPLC ; high performance liquid chromatography ; LOO ; leave-on

刊名：European Journal of Pharmaceutical Sciences

出版年：2016

10.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

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