Andrey dSCF
Andrey, Momir, and Sandra published an article on Bridging the Gap between Variational and Perturbational DFT-Based Methods for Calculating Excited States. Congratulations!
News
Tjeerd Cubane
Tjeerd and Sandra collaborated with prof.dr. G. Patzke and D. Civettini on a paper about Structure and Catalytic Properties of Homo- and Heterometallic Iron(II)-Based Di(2-pyridyl)ketone Oxoclusters in the Journal of the American Chemical Society. Congratulations!
Fabrizio Engineering of MoSe2 and WSe2
Fabrizio published an article on Engineering of MoSe2 and WSe2 Monolayers and Heterostructures by DFT-Molecular Dynamics Simulations. Congratulations!
Thesis Rangsiman
Rangsiman successfully defended his PhD thesis on Development of Collective Variables Using Electronic Structure and Statistical Techniques. Congratulations!
Ravi VCD
Ravi and Sandra published a paper on Calculation of Vibrational Circular Dichroism Spectra Employing Nuclear Velocity Perturbation or Magnetic Field Perturbation Theory Using an Atomic-Orbital-Based Linear Response Approach. Congratulations!
Functional analytic derivation and CP2K
Ziwei and Sandra published a paper on Functional Analytic Derivation and CP2K Implementation of the SCCS Model Based on the Solvent-aware Interface in Computer Physics Communications. Congratulations!
Fabrizzio O2 MTD
Fabrizio and Sandra collaborated with prof.dr. K. Sivula on a paper about DFT-Metadynamics Insights on the Origin of the Oxygen Evolution Kinetics at the (100)-WSe2 Surface in iScience.
Ravi Atomic orbital solver
Ravi and Sandra published a paper on Electric Dipole Polarizability Calculation for Periodic and Non-Periodic Systems using Atomic-Orbitals-based Linear Response Theory. Congratulations!
Kota RT-TDDFT + k-points
Kota and Sandra published a paper on Development of Real-Time TDDFT Program with k-Point Sampling and DFT + U in a Gaussian and Plane Waves Framework in JCTC. Congratulations!
Spark Ziwei
Ziwei has received the Spark funding grant from the Swiss National Science Foundation (SNSF).
Lukas Phd Thesis
Lukas Schreder successfully defended his thesis on Localized Approaches to Chiral Spectroscopy and Multi-Reference Subsystems in Extended Systems. Congratulations!
Implementation of frozen density embedding in CP2K and OpenMolcas
Lukas and Sandra published a paper on Implementation of frozen density embedding in CP2K and OpenMolcas: CASSCF wavefunctions embedded in a Gaussian and plane wave DFT environment. It was chosen as the editor’s pick, congratulations!
Machine Learning Interatomic Potentials for Heterogeneous Catalysis
Deqi, Rangsiman and Sandra published a paper on Machine Learning Interatomic Potentials for Heterogeneous Catalysis.
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.
Early career reward
Sandra Luber has received the 2024 Early Career Award in Theoretical Chemistry!