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Beilstein Journal of Organic Chemistry|March 7, 2018
Terahertz spectroscopy of 2,4,6-trinitrotoluene molecular solids from first principlesIdo Azuri, Anna Hirsch, Anthony M Reilly, et al.The Journal of Chemical Physics|January 3, 2019
Stability of functionalized platform molecules on Au(111)Torben Jasper-Tönnies, Igor Poltavsky, Sandra Ulrich, et al.The Journal of Physical Chemistry Letters|October 11, 2024
Strong Dependence of Point Defect Properties in Metal Halide Perovskites on Description of van der Waals InteractionLinjie Deng, Jingyi Ran, Bipeng Wang, et al.Journal of Chemical Theory and Computation|January 10, 2025
Analyzing Atomic Interactions in Molecules as Learned by Neural NetworksMalte Esders, Thomas Schnake, Jonas Lederer, et al.Chemistry (Weinheim an Der Bergstrasse, Germany)|May 17, 2021
Methyl-Induced Polarization Destabilizes the Noncovalent Interactions of N-Methylated LysinesSanim Rahman, Vered Wineman-Fisher, Péter R Nagy, et al.The Journal of Physical Chemistry. C, Nanomaterials and Interfaces|March 1, 2013
Understanding Structure and Bonding of Multilayered Metal-Organic NanostructuresDavid A Egger, Victor G Ruiz, Wissam A Saidi, et al.Science Advances|May 17, 2017
Machine learning of accurate energy-conserving molecular force fieldsStefan Chmiela, Alexandre Tkatchenko, Huziel E Sauceda, et al.Physical Review Letters|April 23, 2016
Thermal and Electronic Fluctuations of Flexible Adsorbed Molecules: Azobenzene on Ag(111)Reinhard J Maurer, Wei Liu, Igor Poltavsky, et al.The Journal of Organic Chemistry|June 6, 2025
Chalcogen Bonding with Telluronium Cations: toward Selective Population of Tellurium σ-Holes by Lewis BasesLoic Groslambert, Yann Cornaton, Patrick Pale, et al.Science Advances|February 13, 2019
Reliable and practical computational description of molecular crystal polymorphsJohannes Hoja, Hsin-Yu Ko, Marcus A Neumann, et al.Pageof 22