Literature DB >> 16122292

Time-dependent density functional theory: past, present, and future.

Kieron Burke1, Jan Werschnik, E K U Gross.   

Abstract

Time-dependent density functional theory (TDDFT) is presently enjoying enormous popularity in quantum chemistry, as a useful tool for extracting electronic excited state energies. This article discusses how TDDFT is much broader in scope, and yields predictions for many more properties. We discuss some of the challenges involved in making accurate predictions for these properties.

Year:  2005        PMID： 16122292     DOI： 10.1063/1.1904586

Source DB:  PubMed          Journal:  J Chem Phys        ISSN： 0021-9606            Impact factor:   3.488


  30 in total

1.  Linear and nonlinear optical properties of azobenzene derivatives.

Authors:  P Krawczyk; A Kaczmarek; R Zaleśny; K Matczyszyn; W Bartkowiak; M Ziółkowski; P Cysewski
Journal:  J Mol Model       Date:  2009-01-14       Impact factor: 1.810

2.  Excitation energy-dependent photocurrent switching in a single-molecule photodiode.

Authors:  Bing Shan; Animesh Nayak; Olivia F Williams; Dillon C Yost; Nicholas F Polizzi; Yanming Liu; Ninghao Zhou; Yosuke Kanai; Andrew M Moran; Michael J Therien; Thomas J Meyer
Journal:  Proc Natl Acad Sci U S A       Date:  2019-07-31       Impact factor: 11.205

3.  Computational characterization of the molecular structure and properties of Dye 7 for organic photovoltaics.

Authors:  Jesús Baldenebro-López; José Castorena-González; Norma Flores-Holguin; Joel Calderón-Guillén; Daniel Glossman-Mitnik
Journal:  J Mol Model       Date:  2011-05-20       Impact factor: 1.810

4.  A density functional theory/time-dependent density functional theory study of the structure-related photochemical properties of hydroxylated polybrominated diphenyl ethers and methoxylated polybrominated diphenyl ethers and metal ion effects.

Authors:  Se Wang; Shuwen Wang; Shaheen Shah; Longyan Li; Hao Fang; Ce Hao
Journal:  Environ Sci Pollut Res Int       Date:  2020-01-08       Impact factor: 4.223

5.  TDDFT prediction of UV-vis absorption and emission spectra of tocopherols in different media.

Authors:  Kahina Bakhouche; Zoubeida Dhaouadi; Souad Lahmar; Dalila Hammoutène
Journal:  J Mol Model       Date:  2015-05-31       Impact factor: 1.810

6.  DFT/TDDFT insights into effects of dissociation and metal complexation on photochemical behavior of enrofloxacin in water.

Authors:  Se Wang; Zhuang Wang; Ce Hao; Willie J G M Peijnenburg
Journal:  Environ Sci Pollut Res Int       Date:  2018-09-03       Impact factor: 4.223

7.  Benchmarking the Performance of Time-Dependent Density Functional Theory Methods on Biochromophores.

Authors:  Yihan Shao; Ye Mei; Dage Sundholm; Ville R I Kaila
Journal:  J Chem Theory Comput       Date:  2019-12-26       Impact factor: 6.006

8.  Simulation of Vibronic Spectra of Flexible Systems: Hybrid DVR-Harmonic Approaches.

Authors:  Alberto Baiardi; Julien Bloino; Vincenzo Barone
Journal:  J Chem Theory Comput       Date:  2017-06-02       Impact factor: 6.006

9.  Simulation of Vacuum UV Absorption and Electronic Circular Dichroism Spectra of Methyl Oxirane: The Role of Vibrational Effects.

Authors:  Manuel Hodecker; Malgorzata Biczysko; Andreas Dreuw; Vincenzo Barone
Journal:  J Chem Theory Comput       Date:  2016-05-26       Impact factor: 6.006

10.  The Virtual Multifrequency Spectrometer: a new paradigm for spectroscopy.

Authors:  Vincenzo Barone
Journal:  Wiley Interdiscip Rev Comput Mol Sci       Date:  2016 Mar/Apr
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