Publication Grand Canonical Ensemble Approaches in CP2K
Ziwei and Sandra published a paper on Grand Canonical Ensemble Approaches in CP2K for Modeling Electrochemistry at Constant Electrode Potentials in JCTC.
News
Paper metadynamics study of water oxidation reactions
Rangsiman, Fabrizio and Sandra have just published a paper on A metadynamics study of water oxidation reactions at (001)-WO3/liquid-water interface in Chem Catalysis.
Ke Chen postdoc grant
Ke Chen has won an UZH Postdoc grant! Congratulations!
Exc Schol Konstantin and Nacho
We are pleased to announce that two of our postdocs, Konstantin and Luis Ignacio, have won a Swiss Government Excellence Scholarship for the 2024/2025 academic year! These scholarships for talented international researchers are provided by the Swiss Confederation. Congratulations!
Paper water-interface + PI
Fabrizio and Sandra published a paper on Water–air interface revisited by means of path-integral ab initio molecular dynamics in Physical Chemistry Chemical Physics.
Paper TiO2 Water structure
Fabrizio and Sandra just published a paper in JACS on Water Structure in the First Layers on TiO2: A Key Factor for Boosting Solar-Driven Water-Splitting Performances in collaboration with other groups on the hydrogen production through TiO2 catalysts via DFT-based simulations and experiments.
New position
A new PhD position is available in our group. We’re looking forward to your application!
Propagated (fragment) Pipek–Mezey Wannier functions in real-time time-dependent density functional theory
Lukas and Sandra published a research article on Propagated (fragment) Pipek–Mezey Wannier functions in real-time time-dependent density functional theory in the Journal of Chemical Physics.
PhD Thesis Eva
Eva successfully defended her thesis on Computational Studies of Environment Effects on Ultrafast Non-radiative Photodynamics. Congratulations!
Philiphs J Stevenson – Magn Field Pert.
The article by Edward, Tomáš, Chandan, and Sandra, Implementation of Nuclear Velocity Perturbation and Magnetic Field Perturbation Theory in CP2K and Their Application to Vibrational Circular Dichroism, has won the Philip J. Stephens Award.
Chiral Spectroscopy of Bulk Systems with Propagated Localized Orbitals
Lukas and Sandra published a research article on Chiral Spectroscopy of Bulk Systems with Propagated Localized Orbitals in Journal of Chemical Theory and Computation.
The Role of Aqueous Solvation on the Intersystem Crossing of Nitrophenols
Eva, Momir and Sandra published a research article on The Role of Aqueous Solvation on the Intersystem Crossing of Nitrophenols in Journal of Chemical Theory and Computation.
Vibrational spectroscopy by means of first-principles molecular dynamics simulations Most downloaded article
The article by Edward and Sandra, Vibrational spectroscopy by means of first-principles molecular dynamics simulations, was one of the most downloaded during its first 12 months of publication in WIREs.
research article on A Local Diabatisation Method for Two-State Adiabatic Conical Intersections
Eva, Momir and Sandra published a research article on A Local Diabatisation Method for Two-State Adiabatic Conical Intersections in Journal of Chemical Theory and Computation.
Conference report Symposium of Theoretical Chemistry in Zurich in Chimia.
Sandra, together with Jeremy has published the conference report Symposium of Theoretical Chemistry in Zurich in Chimia.