Tuning Range-Separated Density Functional Theory for Photocatalytic Water Splitting Systems
作者： Olga S. Bokareva , Gilbert Grell , Sergey I. Bokarev , Oliver Kühn
关键词: Chemical physics 、 Photocatalytic water splitting 、 Photoexcitation 、 Density functional theory 、 Computational chemistry 、 Hydrogen production 、 Polarizable continuum model 、 Electron 、 Photocatalysis 、 Range (particle radiation) 、 Chemistry
摘要: … electronic properties relevant for a photocatalytic cycle based on an Ir(III) photosensitizer (… Ir atom and the size of molecules (silver clusters, iron carbonyls) bound to the PS was found (cf…
harvard.edu
arxiv.org
acs.org
sci-hub.se 参考文章(100)
Olga S. Bokareva, Oliver Kühn, Quantum chemical study of the electronic properties of an Iridium-based photosensitizer bound to medium-sized silver clusters principles and practice of constraint programming. ,vol. 457, pp. 1- 6 ,(2015) , 10.1016/J.CHEMPHYS.2015.05.004
Tamar Stein, Helen Eisenberg, Leeor Kronik, Roi Baer, Fundamental Gaps in Finite Systems from Eigenvalues of a Generalized Kohn-Sham Method Physical Review Letters. ,vol. 105, pp. 266802- ,(2010) , 10.1103/PHYSREVLETT.105.266802
Sergey I. Bokarev, Olga S. Bokareva, Oliver Kühn, Electronic excitation spectrum of the photosensitizer [Ir(ppy)2(bpy)]+. Journal of Chemical Physics. ,vol. 136, pp. 214305- 214305 ,(2012) , 10.1063/1.4723808
Oleg A. Vydrov, Gustavo E. Scuseria, Assessment of a long-range corrected hybrid functional. Journal of Chemical Physics. ,vol. 125, pp. 234109- 234109 ,(2006) , 10.1063/1.2409292
Heidi Phillips, Zilong Zheng, Eitan Geva, Barry D. Dunietz, Orbital gap predictions for rational design of organic photovoltaic materials Organic Electronics. ,vol. 15, pp. 1509- 1520 ,(2014) , 10.1016/J.ORGEL.2014.03.040
A. Seidl, A. Görling, P. Vogl, J. A. Majewski, M. Levy, Generalized Kohn-Sham schemes and the band-gap problem Physical Review B. ,vol. 53, pp. 3764- 3774 ,(1996) , 10.1103/PHYSREVB.53.3764
Mary A. Rohrdanz, Katie M. Martins, John M. Herbert, A long-range-corrected density functional that performs well for both ground-state properties and time-dependent density functional theory excitation energies, including charge-transfer excited states Journal of Chemical Physics. ,vol. 130, pp. 054112- 054112 ,(2009) , 10.1063/1.3073302
Sérgio Filipe Sousa, Pedro Alexandrino Fernandes, Maria Joao Ramos, None, General performance of density functionals. Journal of Physical Chemistry A. ,vol. 111, pp. 10439- 10452 ,(2007) , 10.1021/JP0734474
R. W. Godby, M. Schlüter, L. J. Sham, Accurate exchange-correlation potential for silicon and its discontinuity on addition of an electron. Physical Review Letters. ,vol. 56, pp. 2415- 2418 ,(1986) , 10.1103/PHYSREVLETT.56.2415
Rubén D. Costa, Pedro M. Viruela, Henk J. Bolink, Enrique Ortí, Lowest triplet excited states of a novel heteroleptic iridium(III) complex and their role in the emission colour Journal of Molecular Structure-theochem. ,vol. 912, pp. 21- 26 ,(2009) , 10.1016/J.THEOCHEM.2009.02.031