Long Programs

Wang-Landau: adaptative random walk for fast convergence

2D Material Characterization, Discovery, and Potential Machine Learning Applications

The Generalized ParRep algorithm: developing an OpenMM based implementation for studying biochemical systems

Finding the right density from the wrong temperature with thermal density functional theory

Computing the lattice Green function for dislocations in complex materials

The role of complexity in Quantum Machine Learning models for crystals

Computing the shadow Hamiltonian

The challenges in study of point defects in two dimensional materials

Application of the Adaptive Multilevel Splitting Method in Molecular Dynamics

Analysis of transition pathways for jump processes and connections with transition path theory

Projection Formalism and Effective Dynamics for Stochastic Dynamics

Coupling Markov state models of molecular kinetics with reaction-diffusion simulations

Cluster dynamics in materials: a hybrid deterministic/stochastic coupling algorithm

Variational approach for Markov processes

Diffusion-map directed sampling

Data-driven perspective on coarse graining modelling

Modelling the unzipping of the neuronal SNARE complex

Parallel replica dynamics for multi-scale Markov jump processes

Towards an Uncertainty Quantification for Ab Initio Thermodynamics

Statistical Simulation of Molecular Fragmentation Processes