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Institut de Química Teòrica i Computacional (IQTCUB)
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An Unusual His/Asp Dyad Operates Catalysis in Agar-Degrading Glycosidases
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A Cartesian encoding graph neural network for crystal structure property prediction: application to thermal ellipsoid estimation
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Atomic and Electronic Structures of Co-Doped In2O3 from Experiment and Theory
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CO2 hydrogenation in Ru single atom catalyst encapsulated in silicalite: a DFT and microkinetic modelling study
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Determining the chemical ordering in nanoalloys by considering atomic coordination types
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Articles publicats en revistes (Institut de Química Teòrica i Computacional (IQTCUB))
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Author
26
Alemany i Cahner, Pere
23
Illas i Riera, Francesc
21
Ribas Ariño, Jordi
20
Bofill i Villà, Josep M.
17
Viñes Solana, Francesc
.
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Subject
31
Density functionals
31
Teoria del funcional de densitat
16
Electronic structure
16
Estructura electrònica
15
Physical and theoretical chemistry
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Date issued
127
2020 - 2025
60
2010 - 2019
1
2008 - 2009