New article
Edward, Johann and Sandra published an article discussion The position operator problem in periodic calculations with an emphasis on theoretical spectroscopy
News
Research paper for Solid State Research
Ruocheng and Sandra just published a research paper together with Giovanni from Max Planck Institute for Solid State Research on Magnetic Interactions in a [Co(II)3Er(III)(OR)4] Model Cubane through Forefront Multiconfigurational Methods in Journal of Chemical Theory and Computation.
Article published on automatic purpose-driven basis set truncation
The Swiss National Supercomputing Centre has published an article on Ruocheng’s, Johann’s and Sandra’s research on Automatic purpose-driven basis set truncation for time-dependent Hartree–Fock and density-functional theory. Read it here!
New article in Spectrochim
Vibrational circular dichroism spectra of natural products by means of the nuclear velocity perturbation theory by Edward, Chandan and Sandra has been published in Spectrochim. Acta A.
Edward defended his PhD thesis
Edward has successfully defended his PhD thesis on Chiral Vibrational Spectroscopy with the Nuclear Velocity Perturbation Theory and the Magnetic Field Perturbation Theory. Great job
New article in Chemia
Rangsiman and Sandra published their article Enabling Direct Photoelectrochemical H2 Production Using Alternative Oxidation Reactionson WO3 in Chemia.
New article on Solution phase treatments
Fabrizio and Sandra published a research article together with the Tilley group and others on Solution phase treatments of Sb2Se3 heterojunction photocathodes for improved water splitting performance in Journal of Materials Chemistry A.
Research article on BODIPY-Based Photothermal Agents with Excellent Phototoxic Indices for Cancer Treatment
In collaboration with the research group of Prof. Spingler at UZH, Johann and Sandra published a research article on BODIPY-Based Photothermal Agents with Excellent Phototoxic Indices for Cancer Treatment.
Research article on Automatic purpose-driven basis set truncation for time-dependent Hartree–Fock and density-functional theoryResearch article on
Ruocheng, Johann and Sandra published their article Automatic purpose-driven basis set truncation for time-dependent Hartree–Fock and density-functional theory in Nature Communications.
Research article on Calix[4]crowns with perfluoroalkylsulfonylcarboxamide functions: a complexation approach for heavy group 2 metal ions
Karrar and Sandra published a research article on Calix[4]crowns with perfluoroalkylsulfonylcarboxamide functions: a complexation approach for heavy group 2 metal ions in Inorganic Chemistry Frontiers.
Election to the board of the Platform Chemistry
Sandra has been elected to the board of the Platform Chemistry of the Swiss Academy of Sciences.
Book chapter on Modeling of solid-liquid interfaces for water splitting catalysisResearch article on
Fabrizio and Sandra published a book chapter on Modeling of solid-liquid interfaces for water splitting catalysis in Elsevier Reference Collection in Chemistry, Molecular Sciences and Chemical Engineering.
PhD Defence Ruocheng
Ruocheng successfully defended his thesis on Tailored Approaches for Accelerating Calculations and Obtaining Highly Accurate Insight into Chemical Systems. Congrats 🎉
A review article on On the vibrations of formic acid predicted from first principles
A review On the vibrations of formic acid predicted from first principles by Anna and Sandra has been selected by the Editors as a 2022 HOT PCCP article.