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Density Functional Theory Based Methods for the Calculation of X‑ray Spectroscopy
American Chemical Society | 2020| -
Density Functional Theory Calculations of Core–Electron Binding Energies at the K‑Edge of Heavier Elements
American Chemical Society | 2021| -
Fast Time-Dependent Density Functional Theory Calculations of the X‑ray Absorption Spectroscopy of Large Systems
American Chemical Society | 2016| -
Vibrational Analysis of Carbon Nanotube-Based Nanomechanical Resonators
American Chemical Society | 2020| -
Proton transfer or hemibonding? The structure and stability of radical cation clusters
National licenceRoyal Society of Chemistry | 2013| -
Structural optimization of molecular clusters with density functional theory combined with basin hopping
National licenceAmerican Institute of Physics | 2012| -
Calculation of the vibrational frequencies of carbon clusters and fullerenes with empirical potentials
National licenceRoyal Society of Chemistry | 2015| -
Density Functional Theory Based Analysis of Photoinduced Electron Transfer in a Triazacryptand Based K+ Sensor
American Chemical Society | 2015| -
Time-dependent density functional theory calculations of the spectroscopy of core electrons
National licenceRoyal Society of Chemistry | 2010| -
Theoretical study of the electronic spectroscopy of CO adsorbed on Pt(111)
National licenceAmerican Institute of Physics | 2005| -
Application of Wigner and Husimi intracule based electron correlation models to excited states
National licenceAmerican Institute of Physics | 2006| -
Modelling the spectroscopy and dynamics of plastocyanin
National licenceRoyal Society of Chemistry | 2010|
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