output
20202025
most citedExpression and interactions of stereo-chemically active lone pairs and their relation to structural distortions and thermal conductivity

37 citations

researchers with a paper here

Counting papers with at most 25 authors, so collaboration author lists do not stand in for the people here.

collaborating institutions

5 papers

cond-mat.mtrl-sci2025★ 9 cited

Predicting aqueous and electrochemical stability of 2D materials from extended Pourbaix analyses

Stefano Americo, Ivano E. Castelli, Kristian S. Thygesen

A key challenge for computational discovery of electrocatalytic materials is the reliable prediction of thermodynamic stability in aqueous environment and under different electroch…

quant-ph2022★ 22 cited

Quantum algorithms for grid-based variational time evolution

Pauline J Ollitrault, Sven Jandura, Alexander Miessen +4

The simulation of quantum dynamics calls for quantum algorithms working in first quantized grid encodings. Here, we propose a variational quantum algorithm for performing quantum d…

quant-ph2021★ 21 cited

Quantum Dynamics with Electronic Friction

Rocco Martinazzo, Irene Burghardt

A theory of electronic friction is developed using the exact factorization of the electron-nuclear wavefunction. No assumption is made regarding the electronic bath, which can be m…

physics.app-ph2020★ 17 cited

In situ synthesis of polyynes in a polymer matrix by pulsed laser ablation in liquid

Sonia Peggiani, Anna Facibeni, Alberto Milani +4

Polyynes are finite chains formed by sp-hybridized carbon atoms with alternating single and triple bonds and displaying intriguing electronic and optical properties. Pulsed laser a…

cond-mat.mtrl-sci2020★ 37 cited

Expression and interactions of stereo-chemically active lone pairs and their relation to structural distortions and thermal conductivity

Kasper Tolborg, Carlo Gatti, Bo B. Iversen

Stereo-chemically active lone pairs are typically described as an important non-bonding effect, and large interest has centered on understanding the derived effect of lone pair exp…