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Journal of Chemical Theory and Computation|November 20, 2015
Noncovalent Interactions of DNA Bases with Naphthalene and GrapheneYeonchoo Cho, Seung Kyu Min, Jeonghun Yun, et al.Journal of Chemical Theory and Computation|November 25, 2015
Dispersion Interactions with Density-Functional Theory: Benchmarking Semiempirical and Interatomic Pairwise Corrected Density FunctionalsNoa Marom, Alexandre Tkatchenko, Mariana Rossi, et al.Proteins|April 17, 2021
Molecular basis for higher affinity of SARS-CoV-2 spike RBD for human ACE2 receptorJulián M Delgado, Nalvi Duro, David M Rogers, et al.The Journal of Chemical Physics|February 9, 2022
Dimensionality reduction in machine learning for nonadiabatic molecular dynamics: Effectiveness of elemental sublattices in lead halide perovskitesWei Bin How, Bipeng Wang, Weibin Chu, et al.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.Pageof 22