Alexandre Tkatchenko

89PUBLICATIONS
236CO-AUTHORS
Transport properties and non-equilibrium processesTheoretical quantum chemistryProcess control and simulationCondensed matter modelling and density functional theoryBioinformatic methods development
Featured researcher

Get your video featured.

JoVEPublish with JoVE
Journal

Publications (89)

|Apr 22, 2026
Accurate density functional theory for noncovalent interactions in charged systems.

|Apr 20, 2026
Machine-Learned Electrostatic Potentials for Accurate Hydration Free Energy Calculations.

|Apr 08, 2026
aims-PAX: Parallel Active Exploration Enables Expedited Construction of Machine Learning Force Fields for Molecules and Materials.

Tobias Henkes, Shubham Sharma, Alexandre Tkatchenko

|Apr 03, 2026
Correction to "Noncovalent Interactions in Density Functional Theory: All the Charge Density We Do Not See".

Almaz Khabibrakhmanov, Matteo Gori, Carolin Müller

|Feb 26, 2026
A Computational Community Blind Challenge on Pan-Coronavirus Drug Discovery Data.

Hugo MacDermott-Opeskin, Jenke Scheen, Cas Wognum

|Feb 16, 2026
Improving the Stability and Transferability of Effective ADMET Models by Adding Quantum Mechanical Descriptors.

Ashmita Bose, Gian-Luca R Anselmetti, Matthias Degroote

Pageof 15

Frequent Collaborators

12 joint publications

Leonardo Medrano Sandonas

9 joint publications

Klaus-Robert Müller

8 joint publications

Igor Poltavsky

7 joint publications

Matteo Barborini