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The Journal of Chemical Physics|October 15, 2005
Density-functional-based molecular-dynamics simulations of molten saltsSandrine Hazebroucq, Gérard S Picard, Carlo Adamo, et al.
Nature Communications|February 12, 2020
Artificial relativistic moleculesJae Whan Park, Hyo Sung Kim, Thomas Brumme, et al.
The Journal of Chemical Physics|July 2, 2009
Correction for dispersion and Coulombic interactions in molecular clusters with density functional derived methods: application to polycyclic aromatic hydrocarbon clustersMathias Rapacioli, Fernand Spiegelman, Dahbia Talbi, et al.
The Journal of Chemical Physics|October 17, 2017
The effects of halogen elements on the opening of an icosahedral B12 frameworkLiang-Fa Gong, Wei Li, Edison Osorio, et al.
Frontiers in Chemistry|February 21, 2015
Theoretical analysis of hydrogen spillover mechanism on carbon nanotubesRosalba Juarez-Mosqueda, Andreas Mavrandonakis, Agnieszka B Kuc, et al.
Chemical Science|March 22, 2018
Solid state organic amine detection in a photochromic porous metal organic frameworkArijit Mallick, Bikash Garai, Matthew A Addicoat, et al.
Scientific Reports|October 17, 2013
Electromechanics in MoS₂ and WS₂: nanotubes vs. monolayersMahdi Ghorbani-Asl, Nourdine Zibouche, Mohammad Wahiduzzaman, et al.
Chemistry (Weinheim an Der Bergstrasse, Germany)|December 10, 2013
On the mechanism of hydrogen activation by frustrated Lewis pairsLei Liu Zeonjuk, Nina Vankova, Andreas Mavrandonakis, et al.
Chemistry (Weinheim an Der Bergstrasse, Germany)|February 24, 2004
Theoretical studies on the smallest fullerene: from monomer to oligomers and solid StatesZhongfang Chen, Thomas Heine, Haijun Jiao, et al.
Biochimica Et Biophysica Acta. Proteins and Proteomics|September 11, 2017
N-terminus determines activity and specificity of styrene monooxygenase reductasesThomas Heine, Anika Scholtissek, Adrie H Westphal, et al.
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