264 papers found
Refreshing results…
Cl-Mayenit, ein Chlorid-Ionenleiter?
Oligomers Comprising 2-Phenyl-2 H -benzotriazole Building Blocks for Solution-Processable Organic Photovoltaic Devices
The Reactions of Thianthrene and Selenanthrene with AlCl3: Coordination Complexes, Radical Ions, and Investigations on the Unique Triple-Decker Molecule (Thianthrene)32+
Implementation of empirical dispersion corrections to density functional theory for periodic systems
Theoretical Investigation of Migration Pathways for Li Diffusion in h -LiTiS 2
Highly Oxidized Semiconducting Coordination Polymers - Coupled Oxidation and Coordination of Guanidine Electron Donors
Atomically controlled electrochemical nucleation at superionic solid electrolyte surfaces
The Ionic Conductivity in Lithium-Boron Oxide Materials and Its Relation to Structural, Electronic and Defect Properties: Insights from Theory
Analytical Gradients for the MSINDO-sCIS and MSINDO-UCIS Method: Theory, Implementation, Benchmarks, and Examples
Periodic calculations of excited state properties for solids using a semiempirical approach
Synthesis of ternary transition metal fluorides Li3MF6 via a sol–gel route as candidates for cathode materials in lithium-ion batteries
Electronic Properties of Vanadium-Doped TiO2
System-Dependent Dispersion Coefficients for the DFT-D3 Treatment of Adsorption Processes on Ionic Surfaces
MSINDO-sCIS: A New Method for the Calculation of Excited States of Large Molecules
New Insights into the Mechanism of TiO 2 Photocatalysis: Thermal Processes beyond the Electron - Hole Creation
Theoretical Study of Adsorption of Ag Clusters on the Anatase TiO 2 (100) Surface
Theoretical investigation of the nonlinear optical properties of substituted anilines and N, N-dimethylanilines
Understanding the Adsorption and Photoreaction of Oxalic Acid on Anatase Nanoparticles
Formation and Mobility of Li Point Defect in LiBO 2: A First Principles Investigation
Theoretical study of weak chemical interactions in solid formamide
Missing publications? Read more about our data sources.