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Title
Dielectric Screening Meets Optimally Tuned Density Functionals
Authors
Keywords
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Journal
ADVANCED MATERIALS
Volume -, Issue -, Pages 1706560
Publisher
Wiley
Online
2018-04-18
DOI
10.1002/adma.201706560
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- (2017) Zhen-Fei Liu et al. JOURNAL OF CHEMICAL PHYSICS
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- (2017) Nicholas P. Brawand et al. Journal of Chemical Theory and Computation
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- (2017) Zhubin Hu et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
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- (2017) Zilong Zheng et al. Journal of Physical Chemistry Letters
- Self-Consistent Hybrid Functional Calculations: Implications for Structural, Electronic, and Optical Properties of Oxide Semiconductors
- (2017) Daniel Fritsch et al. Nanoscale Research Letters
- Evaluation of electronic polarization energy in oligoacene molecular crystals using the solvated supermolecular approach
- (2017) Tao Xu et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Charge-Transfer Excitations: A Challenge for Time-Dependent Density Functional Theory That Has Been Met
- (2017) Stephan Kümmel Advanced Energy Materials
- Self-Consistent Hybrid Functional Calculations: Implications for Structural, Electronic, and Optical Properties of Oxide Semiconductors
- (2017) Daniel Fritsch et al. Nanoscale Research Letters
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- (2016) Leeor Kronik et al. Annual Review of Physical Chemistry
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- (2016) Filippo Lipparini et al. JOURNAL OF CHEMICAL PHYSICS
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- (2016) Ivan Duchemin et al. JOURNAL OF CHEMICAL PHYSICS
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- (2016) Haitao Sun et al. Journal of Physical Chemistry C
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