Publications (36)
Quantum Tunneling of Thermal Protons Through Pristine Graphene
Igor Poltavsky, Limin Zheng, Majid Mortazavi +1
SchNet: A continuous-filter convolutional neural network for modeling quantum interactions
Kristof T. Schütt, Pieter-Jan Kindermans, Huziel E. Sauceda +3
Fast and accurate quantum Monte Carlo for molecular crystals
Andrea Zen, Jan Gerit Brandenburg, JiÅà KlimeÅ¡ +3
Benzene Adsorbed on Metals: Concerted Effect of Covalency and van der Waals Bonding
Wei Liu, Javier Carrasco, Biswajit Santra +3
Resolution-of-identity approach to Hartree-Fock, hybrid density functionals, RPA, MP2, and \textit{GW} with numeric atom-centered orbital basis functions
Xinguo Ren, Patrick Rinke, Volker Blum +5
Machine Learning of Molecular Electronic Properties in Chemical Compound Space
Grégoire Montavon, Matthias Rupp, Vivekanand Gobre +5
Beyond the Random Phase Approximation for the Electron Correlation Energy: The Importance of Single Excitations
Xinguo Ren, Patrick Rinke, Alexandre Tkatchenko +1
Many-Body Dispersion Interactions in Molecular Crystal Polymorphism
Noa Marom, Robert A. DiStasio, Viktor Atalla +4
Stacking and Registry Effects in Layered Materials: The Case of Hexagonal Boron Nitride
Noa Marom, Jonathan Bernstein, Jonathan Garel +4
Quantum-chemical insights from interpretable atomistic neural networks
Kristof T. Schütt, Michael Gastegger, Alexandre Tkatchenko +1
SchNet - a deep learning architecture for molecules and materials
Kristof T. Schütt, Huziel E. Sauceda, Pieter-Jan Kindermans +2
Long-Range Repulsion Between Spatially Confined van der Waals Dimers
Mainak Sadhukhan, Alexandre Tkatchenko
Machine Learning of Accurate Energy-Conserving Molecular Force Fields
Stefan Chmiela, Alexandre Tkatchenko, Huziel E. Sauceda +3
Insight into the description of van der Waals forces for benzene adsorption on transition metal (111) surfaces
Javier Carrasco, Wei Liu, Angelos Michaelides +1
Electrodynamic Response and Stability of Molecular Crystals
Bohdan Schatschneider, Jian-Jie Liang, Anthony M. Reilly +3
On the Accuracy of van der Waals Inclusive Density-Functional Theory Exchange-Correlation Functionals for Ice at Ambient and High Pressures
Biswajit Santra, JiÅà KlimeÅ¡, Alexandre Tkatchenko +5
Many-body dispersion effects in the binding of adsorbates on metal surfaces
Reinhard J. Maurer, Victor G. Ruiz, Alexandre Tkatchenko
Interatomic Methods for the Dispersion Energy Derived from the Adiabatic Connection Fluctuation-Dissipation Theorem
Alexandre Tkatchenko, Alberto Ambrosetti, Robert A. DiStasio
sGDML: Constructing Accurate and Data Efficient Molecular Force Fields Using Machine Learning
Stefan Chmiela, Huziel E. Sauceda, Igor Poltavsky +2
Long-range correlation energy calculated from coupled atomic response functions
Alberto Ambrosetti, Anthony M. Reilly, Robert A. DiStasio +1
Phonon-polariton mediated thermal radiation and heat transfer among molecules and macroscopic bodies: nonlocal electromagnetic response at mesoscopic scales
Prashanth S. Venkataram, Jan Hermann, Alexandre Tkatchenko +1
Learning representations of molecules and materials with atomistic neural networks
Kristof T. Schütt, Alexandre Tkatchenko, Klaus-Robert Müller
Quantum-Chemical Insights from Deep Tensor Neural Networks
Kristof T. Schütt, Farhad Arbabzadah, Stefan Chmiela +2
Adsorption structures and energetics of molecules on metal surfaces: Bridging experiment and theory
Reinhard J. Maurer, Victor G. Ruiz, Javier Camarillo-Cisneros +4
Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning
Matthias Rupp, Alexandre Tkatchenko, Klaus-Robert Müller +1
Thermal and electronic fluctuations of flexible adsorbed molecules: Azobenzene on Ag(111)
Reinhard J. Maurer, Wei Liu, Igor Poltavsky +4
Hydrogen bonds and van der Waals forces in ice at ambient and high pressures
Biswajit Santra, JiÅà KlimeÅ¡, Dario Alfè +5
Molecular Force Fields with Gradient-Domain Machine Learning: Construction and Application to Dynamics of Small Molecules with Coupled Cluster Forces
Huziel E. Sauceda, Stefan Chmiela, Igor Poltavsky +2
Towards Exact Molecular Dynamics Simulations with Machine-Learned Force Fields
Stefan Chmiela, Huziel E. Sauceda, Klaus-Robert Müller +1
Quantum-Mechanical Relation between Atomic Dipole Polarizability and the van der Waals Radius
Dmitry V. Fedorov, Mainak Sadhukhan, Martin Stöhr +1
Reliable and Practical Computational Prediction of Molecular Crystal Polymorphs
Johannes Hoja, Hsin-Yu Ko, Marcus A. Neumann +3
Physical Adsorption at the Nanoscale: Towards Controllable Scaling of the Substrate-Adsorbate van der Waals Interaction
Alberto Ambrosetti, Pier Luigi Silvestrelli, Alexandre Tkatchenko
On the accuracy of DFT exchange-correlation functionals for H bonds in small water clusters II: The water hexamer and van der Waals interactions
Biswajit Santra, Angelos Michaelides, Martin Fuchs +3
Unifying microscopic and continuum treatments of van der Waals and Casimir interactions
Prashanth S. Venkataram, Jan Hermann, Alexandre Tkatchenko +1
Non-covalent interactions across organic and biological subsets of chemical space: Physics-based potentials parametrized from machine learning
Tristan Bereau, Robert A. DiStasio, Alexandre Tkatchenko +1
Negative thermal expansion and metallophilicity in Cu$_3$[Co(CN)$_6$]
Adam F. Sapnik, Xiaofei Liu, Hanna L. B. Boström +5