Excited State Dynamics with Quantum Trajectories

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Excited State Dynamics with Quantum Trajectories

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Spectral and thermodynamic properties of interacting electrons with dynamical functionals

On-Surface Synthesis of Edge-Extended Zigzag Graphene Nanoribbons

Murunskite - a new class of functional material

Testing Koopmans spectral functionals on the analytically solvable Hooke's atom

Bismuthene as a versatile photocatalyst operating under variable conditions for the photoredox C-H bond functionalization

Neural Network Potentials for Age Hardening Aluminum Alloys

Single-Walled Black Phosphorus Nanotube as a NO(2 )Gas Sensor

Invariance principles in the theory and computation of transport coefficients

Data-driven simulation and characterisation of gold nanoparticle melting

Interfacial Water Many-Body Effects Drive Structural Dynamics and Allosteric Interactions in SARS-CoV-2 Main Protease Dimerization Interface

Nuclear Quantum Effects in Liquid Water at Near Classical Computational Cost Using the Adaptive Quantum Thermal Bath

Self-consistent DFT

Design of auxiliary systems for spectroscopy

Balancing Density Functional Theory Interaction Energies in Charged Dimers Precursors to Organic Semiconductors

Unveiling the electronic transformations in the semi-metallic correlated-electron transitional oxide Mo8O23

MiMiC: A Novel Framework for Multiscale Modeling in Computational Chemistry