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Error estimates for solid-state density-functional theory predictions: an overview by means of the ground-state elemental crystals
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Exploring the vibrational fingerprint of the electronic excitation energy via molecular dynamics
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Solution enthalpy of Po and Te in solid lead-bismuth eutectic
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First principle chemical kinetics in zeolites: the methanol-to-olefin process as a case study
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- Journal Article
- A1
- open access
Communication: DMRG-SCF study of the singlet, triplet, and quintet states of oxo-Mn(Salen)
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Critical analysis of the accuracy of models predicting or extracting liquid structure information
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- Journal Article
- A1
- open access
Substituent effects on absorption spectra of pH indicators: an experimental and computational study of sulfonphthaleine dyes
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Mechanistic studies on chabazite-type methanol-to-olefin catalysts: insights from time-resolved UV/Vis microspectroscopy combined with theoretical simulations
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- Journal Article
- A1
- open access
ACKS2: Atom-condensed Kohn-Sham DFT approximated to second order
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Origins of the solvent effect on the propagation kinetics of acrylic acid and methacrylic acid