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Describing weak interactions of biomolecules with dispersion-corrected density functional theory
National licenceRoyal Society of Chemistry | 2008| -
On the proton transfer mechanism in ammonia-bridged 7-hydroxyquinoline: a TDDFT molecular dynamics study
National licenceRoyal Society of Chemistry | 2009| -
Structure and dynamics of liquid water from ab initio simulations: adding Minnesota density functionals to Jacob's ladder
Free accessRoyal Society of Chemistry | 2024| -
Charge transfer relaxation in donor–acceptor type conjugated materials
National licenceRoyal Society of Chemistry | 2013| -
Trajectory-based solution of the nonadiabatic quantum dynamics equations: an on-the-fly approach for molecular dynamics simulations
National licenceRoyal Society of Chemistry | 2011| -
Why choosing the right partner is important: stabilization of ternary CsyGUAxFA(1−y−x)PbI3 perovskites
Royal Society of Chemistry | 2020| -
Photodynamics of Lys+-Trp protein motifs: Hydrogen bonds ensure photostability
National licenceRoyal Society of Chemistry | 2013| -
Valence and conduction band tuning in halide perovskites for solar cell applications
National licenceRoyal Society of Chemistry | 2016| -
Entropic stabilization of mixed A-cation ABX3 metal halide perovskites for high performance perovskite solar cells
National licenceRoyal Society of Chemistry | 2016| -
Simulations of X-ray absorption spectra: the effect of the solvent
National licenceRoyal Society of Chemistry | 2012| -
Structure–property relationships based on Hammett constants in cyclometalated iridium(iii) complexes: their application to the design of a fluorine-free FIrPic-like emitter
National licenceRoyal Society of Chemistry | 2014| -
Direct observation of an equilibrium between two anion-cation orientations in olefin Pt(ii) complex ion pairs by HOESY NMR spectroscopy
National licenceRoyal Society of Chemistry | 2003| -
Competing interactions in self-assembled monolayers containing peptide groups: molecular dynamics studies of long-chain perfluoro mercaptans on Au(111)
National licenceRoyal Society of Chemistry | 1994| -
Ultrafast nuclear dynamics of the acetylene cation C2H2+ and its impact on the infrared probe pulse induced C–H bond breaking efficiency
Royal Society of Chemistry | 2019| -
Synthesis, characterization and ab initio investigation of a panchromatic ullazine–porphyrin photosensitizer for dye-sensitized solar cells
National licenceRoyal Society of Chemistry | 2016| -
Probing the electronic and geometric structure of ferric and ferrous myoglobins in physiological solutions by Fe K-edge absorption spectroscopy
National licenceRoyal Society of Chemistry | 2013| -
Nanoscale interfacial engineering enables highly stable and efficient perovskite photovoltaics
Royal Society of Chemistry | 2021| -
Unravelling the structural complexity and photophysical properties of adamantyl-based layered hybrid perovskites
Royal Society of Chemistry | 2020|
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