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The Journal of Chemical Physics|January 11, 2005
The influence of temperature and density functional models in ab initio molecular dynamics simulation of liquid waterJoost VandeVondele, Fawzi Mohamed, Matthias Krack, et al.Environmental Science & Technology|November 14, 2024
Computational Study on the Octahedral Surfaces of Magnetite Nanoparticles and Their Solvent InteractionAnita S Katheras, Konstantinos Karalis, Matthias Krack, et al.The Journal of Physical Chemistry Letters|August 13, 2015
CO2 Capture and Conversion on Rutile TiO2(110) in the Water Environment: Insight by First-Principles CalculationsWen-Jin Yin, Matthias Krack, Bo Wen, et al.Environmental Science & Technology|December 22, 2023
Stability and Speciation of Hydrated Magnetite {111} Surfaces from Ab Initio Simulations with Relevance for Geochemical Redox ProcessesAnita S Katheras, Konstantinos Karalis, Matthias Krack, et al.Environmental Science & Technology|April 29, 2020
Iron Adsorption on Clays Inferred from Atomistic Simulations and X-ray Absorption SpectroscopyAnnamária Kéri, Rainer Dähn, Maria Marques Fernandes, et al.Scientific Reports|March 18, 2016
The Effect of Excess Electron and hole on CO2 Adsorption and Activation on Rutile (110) surfaceWen-Jin Yin, Bo Wen, Sateesh Bandaru, et al.Physical Review Letters|October 2, 2009
Superionic conduction in substoichiometric LiAl alloy: an ab initio studyClotilde S Cucinotta, Giacomo Miceli, Paolo Raiteri, et al.Journal of Computational Chemistry|October 12, 2018
Impact of finite-temperature and condensed-phase effects on theoretical X-ray absorption spectra of transition metal complexesPatrick Müller, Kristof Karhan, Matthias Krack, et al.Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry|August 5, 2005
Isobaric-isothermal monte carlo simulations from first principles: application to liquid water at ambient conditionsMatthew J McGrath, J Ilja Siepmann, I-Feng W Kuo, et al.The Journal of Physical Chemistry. A|January 13, 2006
Simulating fluid-phase equilibria of water from first principlesMatthew J McGrath, J Ilja Siepmann, I-Feng W Kuo, et al.Pageof 3