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Verktaj

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29 What correlation effects are included in DFT? Apr 28
25 What are the best functionals for transition metal compounds? Apr 30
24 What is the current status of machine learning applied to materials or molecular systems? Apr 28
18 Validity of adiabatic approximation in TDDFT May 3
18 Are plane-wave basis sets reliable for modeling adsorption processes? Apr 29
17 What exactly is a topological insulator and how to recognize one from band structure? May 11
15 How can reactivity indices be calculated in a time-dependent scheme? May 3
14 On mass polarization terms May 18
14 Appropriate functionals for prediction of NMR spectra of transition metal compounds May 2
12 What are the practical limitations of R12/F12 methods? May 30
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