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Physical Review Letters|November 24, 2011
Hydrogen bonds and van der waals forces in ice at ambient and high pressuresBiswajit Santra, Jiří Klimeš, Dario Alfè, et al.The Journal of Chemical Physics|October 29, 2013
On the accuracy of van der Waals inclusive density-functional theory exchange-correlation functionals for ice at ambient and high pressuresBiswajit Santra, Jirí Klimes, Alexandre Tkatchenko, et al.Physical Chemistry Chemical Physics : PCCP|January 26, 2026
Advancing density functional tight-binding method for large organic molecules through equivariant neural networksLeonardo Medrano Sandonas, Mirela Puleva, Zekiye Erarslan, et al.The Journal of Physical Chemistry. A|November 8, 2023
Anisotropic Interlayer Force Field for Group-VI Transition Metal DichalcogenidesWenwu Jiang, Reut Sofer, Xiang Gao, et al.Physical Review Letters|August 29, 2014
Adsorption geometry determination of single molecules by atomic force microscopyBruno Schuler, Wei Liu, Alexandre Tkatchenko, et al.Journal of Chemical Theory and Computation|May 5, 2018
Quantitative Prediction of Optical Absorption in Molecular Solids from an Optimally Tuned Screened Range-Separated Hybrid FunctionalArun K Manna, Sivan Refaely-Abramson, Anthony M Reilly, et al.Science Advances|April 22, 2026
Accurate density functional theory for noncovalent interactions in charged systemsHeng Zhao, Balázs D Lőrincz, Tobias Henkes, et al.Nature Communications|April 5, 2020
From quantum to continuum mechanics in the delamination of atomically-thin layers from substratesPaul Hauseux, Thanh-Tung Nguyen, Alberto Ambrosetti, et al.Chemical Science|October 13, 2023
"Freedom of design" in chemical compound space: towards rational in silico design of molecules with targeted quantum-mechanical propertiesLeonardo Medrano Sandonas, Johannes Hoja, Brian G Ernst, et al.Scientific Data|February 3, 2021
QM7-X, a comprehensive dataset of quantum-mechanical properties spanning the chemical space of small organic moleculesJohannes Hoja, Leonardo Medrano Sandonas, Brian G Ernst, et al.Pageof 21