TD-DFT based fine-tuning of molecular excitation energies using evolutionary algorithms
作者： Sailesh Abburu , Vishwesh Venkatraman , Bjørn K. Alsberg
DOI: 10.1039/C5RA22800J
关键词:
摘要: An evolutionary de novo design method is presented to fine-tune the excitation energies of molecules calculated using time-dependent density functional theory (TD-DFT). The …
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bibsys.no 参考文章(79)
Gisbert Schneider, De novo Molecular Design ,(2013)
Johan Åqvist, Carmen Medina, Jan-Erik Samuelsson, A New Method for Predicting Binding Affinity in Computer-Aided Drug Design Protein Engineering. ,vol. 7, pp. 385- 391 ,(1994) , 10.1093/PROTEIN/7.3.385
John R. Koza, Genetic Programming: On the Programming of Computers by Means of Natural Selection ,(1992)
M. Dong, A. Babalhavaeji, M. J. Hansen, L. Kálmán, G. A. Woolley, Red, far-red, and near infrared photoswitches based on azonium ions Chemical Communications. ,vol. 51, pp. 12981- 12984 ,(2015) , 10.1039/C5CC02804C
Vishwesh Venkatraman, Sailesh Abburu, Bjørn Kåre Alsberg, Artificial evolution of coumarin dyes for dye sensitized solar cells Physical Chemistry Chemical Physics. ,vol. 17, pp. 27672- 27682 ,(2015) , 10.1039/C5CP04624F
Brian E. Hardin, Henry J. Snaith, Michael D. McGehee, The renaissance of dye-sensitized solar cells Nature Photonics. ,vol. 6, pp. 162- 169 ,(2012) , 10.1038/NPHOTON.2012.22
Björn Baumeier, Denis Andrienko, Yuchen Ma, Michael Rohlfing, Excited States of Dicyanovinyl-Substituted Oligothiophenes from Many-Body Green's Functions Theory. Journal of Chemical Theory and Computation. ,vol. 8, pp. 997- 1002 ,(2012) , 10.1021/CT2008999
Maarten de Jong, Wei Chen, Thomas Angsten, Anubhav Jain, Randy Notestine, Anthony Gamst, Marcel Sluiter, Chaitanya Krishna Ande, Sybrand van der Zwaag, Jose J Plata, Cormac Toher, Stefano Curtarolo, Gerbrand Ceder, Kristin A. Persson, Mark Asta, Charting the complete elastic properties of inorganic crystalline compounds Scientific Data. ,vol. 2, pp. 150009- 150009 ,(2015) , 10.1038/SDATA.2015.9
M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, T.P. Straatsma, H.J.J. Van Dam, D. Wang, J. Nieplocha, E. Apra, T.L. Windus, W.A. de Jong, NWChem: a comprehensive and scalable open-source solution for large scale molecular simulations Computer Physics Communications. ,vol. 181, pp. 1477- 1489 ,(2010) , 10.1016/J.CPC.2010.04.018
A. A. Blevins, G. J. Blanchard, Effect of Positional Substitution on the Optical Response of Symmetrically Disubstituted Azobenzene Derivatives Journal of Physical Chemistry B. ,vol. 108, pp. 4962- 4968 ,(2004) , 10.1021/JP037436W