263 papers found
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Theoretical Study of Li Migration in Lithium–Graphite Intercalation Compounds with Dispersion-Corrected DFT Methods
Conductor-like screening model for relaxed excited states: Implementation in the semiempirical method MSINDO
Surface structures and thermodynamics of low-index of rutile, brookite and anatase – A comparative DFT study
Chlorine ion mobility in Cl-mayenite (Ca12Al14O32Cl2): An investigation combining high-temperature neutron powder diffraction, impedance spectroscopy and quantum-chemical calculations
Liebau density vector: A new approach to characterize lone electron pairs in mullite-type materials
Crystal Structure of 3R-LiTiS2 and Its Stability Compared to Other Polymorphs
Geometrical Correction for the Inter- and Intramolecular Basis Set Superposition Error in Periodic Density Functional Theory Calculations
ChemInform Abstract: Polytellurides of Mn, Fe, and Zn from Mild Solvothermal Reactions in Liquid Ammonia.
Polytellurides of Mn, Fe, and Zn from Mild Solvothermal Reactions in Liquid Ammonia
On the role of halides and thiols in additive-assisted copper electroplating
ConsistentBasisSets2012Supporting
Charged stacks of dithiin, diselenin, thianthrene and selenanthrene radical cations: long range multicenter bonds
Role of functional groups in surface bonding of planarπ-conjugated molecules
Low-Temperature Synthesis, Characterization, and Stability of Spinel-Type Li2NiF4 and Solid-Solutions Li2Ni1–xCoxF4
Theoretical Study of NO Conversion on Ag/TiO 2 Systems. I. Anatase (100) Surface
Theoretical Study of NO Conversion on Ag/TiO 2 Systems. II. Rutile (110) Surface
Consistent gaussian basis sets of Triple-Zeta valence with polarization quality for solid-State Calculations
Insights into Li + Migration Pathways in α-Li 3 VF 6 : A First-Principles Investigation
Quantenchemische Untersuchungen zur Stabilität der Magnéli-Phase V3O5
Cl-Mayenit, ein Chlorid-Ionenleiter?
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