作者：R. Martinez-Haya^a ; J. Gomis^b ; A. Arques^b ; ^{aarques@txp.upv.es} ; M.L. Marin^a ; ^{marmarin@qim.upv.es} ; A.M. Amat^b ; M.A. Miranda^a

关键词：Electron transfer ; Laser flash photolysis ; Photo-redox catalysis ; Singlet excited state ; Triplet excited state

刊名：Applied Catalysis B: Environmental

出版年：2017

作者：A. Gonis ^{gonis@comcast.net" class="auth_mail" title="E-mail the corresponding author}

关键词：Excited states ; Density functional theory ; Variational theorem ; Hohenberg and Kohn theorems

刊名：Physics Letters A

出版年：2017

作者：Juan Yang ; An Yong Li ; ^{aylifnsy@swu.edu.cn} ; ^{ayli001@swu.edu.cn}

关键词：Time-dependent density functional method (TD DFT) ; Excited states ; Vibrational spectra ; Electronic spectra ; Blue shifted hydrogen bonds

刊名：Computational and Theoretical Chemistry

出版年：2017

关键词：Proton transfer ; Excited state ; Transition sate ; Organic dye ; Molecular geometry optimization

刊名：Tetrahedron

出版年：2017

作者：Guoli Wang ; ^{wanggl@nwnu.edu.cn" class="auth_mail" title="E-mail the corresponding author} ; Jianjie Wan ; ^{wanjj@nwnu.edu.cn" class="auth_mail" title="E-mail the corresponding author} ; Xiaoxin Zhou

关键词：Photoionization ; Mg ; Excited states ; R-matrix method

刊名：Radiation Physics and Chemistry

出版年：2017

作者：Hemanadhan Myneni ; Mark E. Casida ; ^{mark.casida@univ-grenoble-alpes.fr}

关键词：Time-dependent density-functional theory (TDDFT) ; Excited states ; Open-shell molecules ; Spin-contamination

刊名：Computer Physics Communications

出版年：2017

作者：F.F. Goryaev ; ^{goryaev_farid@mail.ru" class="auth_mail" title="E-mail the corresponding author} ; L.A. Vainshtein ; A.M. Urnov¹

关键词：He-like ions ; Li-like ions ; Energy levels ; Wavelengths ; Transition probabilities ; Dielectronic satellites

刊名：Atomic Data and Nuclear Data Tables

出版年：2017

作者：Peter A. Summers^a ; ^b ; ^{Peter.Summers@nottingham.edu.cn} ; James A. Calladine^a ; Nasiru Ibrahim^b ; Kennedy P. Kusumo^b ; Charlotte A. Clark^a ; Xue-Z. Sun^a ; Michelle L. Hamilton^a ; ^c ; Michael Towrie^c ; ^d ; Jonathan McMaster^a ; Martin Schrö ; der^a ; ^e ; Michael W. George^a ; ^b ; ^{Mike.George@nottingham.ac.uk}

关键词：MLCT ; metal-to-ligand charge transfer ; FTIR ; Fourier transform infrared ; TRIR ; time-resolved infrared ; IL ; intra-ligand ; LUMO ; lowest unoccupied molecular orbital ; DNA ; deoxyribonucleic acid ; bpy ; 2 ; 2&prime ; -bipyridine ; dppz ; dipyrido[3 ; 2-a ; 2&prime ; 3&prime ; -c]phenazine ; dppz-(CH3)2 ; 11 ; 12-dimethyl-dipyrido[3 ; 2-a ; 2&prime ; 3&prime ; -c]phenazine ; [NiFe2] ; [Ni&lsquo ; S4&prime ; Fe2(CO)6] cluster (&lsquo ; S4&prime ;   ; =  ; (CH3C6H3S2)2(CH2)3) ; i-Pr-PyCa ; pyridine-2-carbaldehyde N-isopropylimine ; dapa

刊名：Polyhedron

出版年：2017

作者：Lili Lin ; Zhongjie Wang ; ^{wangzhongjie1983@163.com} ; Jianzhong Fan ; Chuankui Wang ; ^{ckwang@sdnu.edu.cn}

关键词：First-principles ; Dynamics of excited states ; Reverse intersystem crossing ; Thermally activated delayed fluorescence

刊名：Organic Electronics

出版年：2017

作者：Modest F. Koldunov^a ; ^b ; ^c ; Leonid M. Koldunov^a ; ^b ; ^{lenia-laboratory@yandex.ru" class="auth_mail" title="E-mail the corresponding author}

关键词：Excited-state absorption ; Phthalocyanine ; Porphyrin ; Figure of merit ; Critical intensity ; Contrast parameter

刊名：Optics Communications

出版年：2017