SEPTEMBER 21, 2022 Journal Article Implementation and validation of constrained density functional theory forces in the CP2K package ( Read More )
MAY 24, 2022 Journal Article Guanosine Dianions Hydrated by One to Four Water Molecules ( Read More )
MAY 10, 2022 Journal Article Advanced theory and simulation to guide the development of CO2 capture solvents ( Read More )
APRIL 16, 2022 Journal Article Disordered, Sub-Nanometer Ru Structures on CeO2 are Highly Efficient and Selective Catalysts in Polymer Upcycling by Hydrogenolysis ( Read More )
APRIL 13, 2022 Journal Article Particle-based hematite crystallization is invariant to initial particle morphology ( Read More )
APRIL 9, 2022 Journal Article Isotope effects on the structural transformation and relaxation of deeply supercooled water ( Read More )
APRIL 1, 2022 Journal Article Electron and hole mobilities in bulk hematite from spin-constrained density functional theory ( Read More )
MARCH 26, 2022 Journal Article Explaining the Structure Sensitivity of Pt and Rh for Aqueous-Phase Hydrogenation of Phenol ( Read More )
MARCH 9, 2022 Journal Article Equatorial Electronic Structure in the Uranyl Ion: Cs2UO2Cl4 and Cs2UO2Br4 ( Read More )
FEBRUARY 27, 2022 Journal Article Correlating Interfacial Charge Transfer Rates with Interfacial Molecular Structure in the Tetraphenyldibenzoperiflanthene/C70 Organic Photovoltaic System ( Read More )
JANUARY 29, 2022 Journal Article Imaging Charged Exciton Localization in van der Waals WSe2/MoSe2 Heterobilayers ( Read More )
JANUARY 28, 2022 Book Chapter Tailored computational approaches to interrogate heavy element chemistry and structure in condensed phase ( Read More )
OCTOBER 9, 2021 Journal Article Boost of the Bio-memristor Performance for Artificial Electronic Synapses by Surface Reconstruction ( Read More )
OCTOBER 16, 2020 Journal Article Reversible Structural Transformation in Supercooled Water Supercooled water is really two liquids in one. That’s the conclusion reached by a research team after making the first-ever measurements of liquid water at extreme cold temperatures. ( Read More )
