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001016806 037__ $$aFZJ-2023-03790
001016806 1001_ $$0P:(DE-Juel1)187105$$aRudin, Stefan$$b0$$eCorresponding author$$ufzj
001016806 245__ $$aSimulation data for: Simulation of crystal growth by an innovative hybrid DFT-continuum solvation approach: Kink-site formation on barite (001)
001016806 260__ $$bJülich DATA$$c2023
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001016806 520__ $$aThe ability of a hybrid density functional theory (DFT)-continuum solvation approach was tested to simulate processes relevant to sorption and crystal growth at the solid-water interface with the highest possible accuracy. The focus was on studying the nucleation of Ba2+ kinks at the (001) surface, which is relevant to barite growth. This dataset contains the relaxed structures including their final energy of all simulations performed to test and verify the method.
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001016806 7001_ $$0P:(DE-Juel1)137024$$aKowalski, Piotr$$b1$$ufzj
001016806 7001_ $$0P:(DE-Juel1)130364$$aKlinkenberg, Martina$$b2$$ufzj
001016806 7001_ $$aBornhake, Thomas$$b3
001016806 7001_ $$0P:(DE-Juel1)130324$$aBosbach, Dirk$$b4$$ufzj
001016806 7001_ $$0P:(DE-Juel1)144040$$aBrandt, Felix$$b5$$ufzj
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