List of works - Alexandre Tkatchenko

Accurate Description of Nuclear Quantum Effects with High-Order Perturbed Path Integrals (HOPPI)

scientific article published on 22 January 2020

Accurate Many-Body Repulsive Potentials for Density-Functional Tight Binding from Deep Tensor Neural Networks

scientific article published on 07 August 2020

Adsorption geometry determination of single molecules by atomic force microscopy.

scientific article published on 5 September 2013

Anisotropic Interlayer Force Field for Transition Metal Dichalcogenides: The Case of Molybdenum Disulfide

scientific article published on 01 November 2021

Assessment and Validation of Machine Learning Methods for Predicting Molecular Atomization Energies

scientific article published on 30 July 2013

Benzene adsorbed on metals: Concerted effect of covalency and van der Waals bonding

scholarly article in Physical Review B, vol. 86 no. 24, December 2012

Correlated Wave Functions for Electron–Positron Interactions in Atoms and Molecules

scientific article published on 25 March 2022

Electronic Exchange and Correlation in van der Waals Systems: Balancing Semilocal and Nonlocal Energy Contributions.

scientific article published on 15 February 2018

Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning

scientific article (publication date: 2012)

First-Principles Models for van der Waals Interactions in Molecules and Materials: Concepts, Theory, and Applications

scientific article

From quantum to continuum mechanics in the delamination of atomically-thin layers from substrates

scientific article published on 03 April 2020

Hidden Beneath the Surface: Origin of the Observed Enantioselective Adsorption on PdGa(111).

scientific article published on 28 December 2017

Hydrogen bonds and van der waals forces in ice at ambient and high pressures

scientific article published on 25 October 2011

Identical Binding Energies and Work Functions for Distinct Adsorption Structures: Olympicenes on the Cu(111) Surface

scientific article published on 29 February 2016

Impact of nuclear vibrations on van der Waals and Casimir interactions at zero and finite temperature

scientific article published on 01 November 2019

Improved description of ligand polarization enhances transferability of ion-ligand interactions

scientific article published on 01 September 2020

Insight into the description of van der Waals forces for benzene adsorption on transition metal (111) surfaces ⬇️

scientific article published in February 2014

Interpolating Nonadiabatic Molecular Dynamics Hamiltonian with Artificial Neural Networks

scientific article published in 2021

Machine learning for chemical discovery

scientific article published on 17 August 2020

Machine learning of accurate energy-conserving molecular force fields.

scientific article

Machine learning of molecular electronic properties in chemical compound space

article

Many-Body Descriptors for Predicting Molecular Properties with Machine Learning: Analysis of Pairwise and Three-Body Interactions in Molecules

scientific article published on 31 May 2018

Mechanical and Tribological Properties of Layered Materials under High Pressure: Assessing the Importance of Many-Body Dispersion Effects

scientific article published on 26 December 2019

Modeling Nonreactive Molecule-Surface Systems on Experimentally Relevant Time and Length Scales: Dynamics and Conductance of Polyfluorene on Au(111).

scientific article published on 13 February 2018

Molecular Seesaw: Intricate Dynamics and Versatile Chemistry of Heteroaromatics on Metal Surfaces

scientific article published on 23 February 2017

Molecular force fields with gradient-domain machine learning (GDML): Comparison and synergies with classical force fields

scientific article published on 01 September 2020

Molecular force fields with gradient-domain machine learning: Construction and application to dynamics of small molecules with coupled cluster forces

scientific article published on 01 March 2019

Nonadditivity of the Adsorption Energies of Linear Acenes on Au(111): Molecular Anisotropy and Many-Body Effects

scientific article published on 19 February 2019

Nonlocal Electronic Correlations in the Cohesive Properties of High-Pressure Hydrogen Solids

scientific article published on 10 February 2020

On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters. II. The water hexamer and van der Waals interactions

scientific article published in November 2008

On the accuracy of van der Waals inclusive density-functional theory exchange-correlation functionals for ice at ambient and high pressures

scientific article

Powder diffraction and crystal structure prediction identify four new coumarin polymorphs.

scientific article published on 15 May 2017

Quantitative Prediction of Optical Absorption in Molecular Solids from an Optimally Tuned Screened Range-Separated Hybrid Functional

scientific article published on 22 May 2018

Quantum mechanics of proteins in explicit water: The role of plasmon-like solute-solvent interactions

scientific article published on 13 December 2019

Reliable and practical computational description of molecular crystal polymorphs

scientific article published on 11 January 2019

Ruppet al.Reply:

scientific article published in Physical Review Letters

SchNetPack: A Deep Learning Toolbox For Atomistic Systems

scientific article published on 10 December 2018

Structure and Stability of Molecular Crystals with Many-Body Dispersion-Inclusive Density Functional Tight Binding

scientific article published on 3 January 2018

List of works by Alexandre Tkatchenko

Accurate Description of Nuclear Quantum Effects with High-Order Perturbed Path Integrals (HOPPI)

Accurate Many-Body Repulsive Potentials for Density-Functional Tight Binding from Deep Tensor Neural Networks

Adsorption geometry determination of single molecules by atomic force microscopy.

Anisotropic Interlayer Force Field for Transition Metal Dichalcogenides: The Case of Molybdenum Disulfide

Assessment and Validation of Machine Learning Methods for Predicting Molecular Atomization Energies

Benzene adsorbed on metals: Concerted effect of covalency and van der Waals bonding

Correlated Wave Functions for Electron–Positron Interactions in Atoms and Molecules

Electronic Exchange and Correlation in van der Waals Systems: Balancing Semilocal and Nonlocal Energy Contributions.

Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning

First-Principles Models for van der Waals Interactions in Molecules and Materials: Concepts, Theory, and Applications

From quantum to continuum mechanics in the delamination of atomically-thin layers from substrates

Hidden Beneath the Surface: Origin of the Observed Enantioselective Adsorption on PdGa(111).

Hydrogen bonds and van der waals forces in ice at ambient and high pressures

Identical Binding Energies and Work Functions for Distinct Adsorption Structures: Olympicenes on the Cu(111) Surface

Impact of nuclear vibrations on van der Waals and Casimir interactions at zero and finite temperature

Improved description of ligand polarization enhances transferability of ion-ligand interactions

Insight into the description of van der Waals forces for benzene adsorption on transition metal (111) surfaces ⬇️

Interpolating Nonadiabatic Molecular Dynamics Hamiltonian with Artificial Neural Networks

Machine learning for chemical discovery

Machine learning of accurate energy-conserving molecular force fields.

Machine learning of molecular electronic properties in chemical compound space

Many-Body Descriptors for Predicting Molecular Properties with Machine Learning: Analysis of Pairwise and Three-Body Interactions in Molecules

Mechanical and Tribological Properties of Layered Materials under High Pressure: Assessing the Importance of Many-Body Dispersion Effects

Modeling Nonreactive Molecule-Surface Systems on Experimentally Relevant Time and Length Scales: Dynamics and Conductance of Polyfluorene on Au(111).

Molecular Seesaw: Intricate Dynamics and Versatile Chemistry of Heteroaromatics on Metal Surfaces

Molecular force fields with gradient-domain machine learning (GDML): Comparison and synergies with classical force fields

Molecular force fields with gradient-domain machine learning: Construction and application to dynamics of small molecules with coupled cluster forces

Nonadditivity of the Adsorption Energies of Linear Acenes on Au(111): Molecular Anisotropy and Many-Body Effects

Nonlocal Electronic Correlations in the Cohesive Properties of High-Pressure Hydrogen Solids

On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters. II. The water hexamer and van der Waals interactions

On the accuracy of van der Waals inclusive density-functional theory exchange-correlation functionals for ice at ambient and high pressures

Powder diffraction and crystal structure prediction identify four new coumarin polymorphs.

Quantitative Prediction of Optical Absorption in Molecular Solids from an Optimally Tuned Screened Range-Separated Hybrid Functional

Quantum mechanics of proteins in explicit water: The role of plasmon-like solute-solvent interactions

Reliable and practical computational description of molecular crystal polymorphs

Ruppet al.Reply:

SchNetPack: A Deep Learning Toolbox For Atomistic Systems

Structure and Stability of Molecular Crystals with Many-Body Dispersion-Inclusive Density Functional Tight Binding