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Rentao Mu et al.
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Sara Laporte et al.
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Yeliz Gurdal et al.
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Tobit R. Esch et al.
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Rentao Mu et al.
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Yasuhiro Tachibana et al.
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Sebastian Schnur et al.
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Tuan Anh Ho et al.
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Electronic structure and optical properties of rutile RuO2from first principles
Yang Ze-Jin et al.
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Chang Seo Park et al.
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Nuria Lopez et al.
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D. W. Goodman et al.
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Joost VandeVondele et al.
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J. Rossmeisl et al.
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Hangyao Wang et al.
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J.-S. Filhol et al.
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Powering the planet: Chemical challenges in solar energy utilization
Nathan S. Lewis et al.
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A Roudgar et al.
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EV Jelenkovic et al.
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Accurate description of van der Waals complexes by density functional theory including empirical corrections
S Grimme
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Q Sun et al.
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J Bergeld et al.
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The solvation of Na+ in water:: First-principles simulations
JA White et al.
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First-principles study of titanium dioxide: Rutile and anatase
M Mikami et al.
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Elastic properties of potential superhard phases of RuO2
JS Tse et al.
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Ruthenium oxide and strontium ruthenate electrodes for ferroelectric thin-films capacitors
AJ Hartmann et al.
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