263 papers found
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Spectroscopic Properties of Chalcopyrite Nanoparticles
Probing the gas-phase structure of charge-tagged intermediates of a proline catalyzed aldol reaction – vibrational spectroscopy distinguishes oxazolidinone from enamine species
Adsorption of PTCDA on NaCl Surfaces with Color Centers: Charge Transfer and Formation of Radical Ions
The Influence of Tin(II) Incorporation on Visible Light Absorption and Photocatalytic Activity in Defect‐Pyrochlores
Screening mixing GW/Bethe–Salpeter approach for triplet states of organic molecules
β-[SbI2 ][AlI4 ] - A Second Polymorph of Diiodidoantimony-Tetraiodido Aluminate with a Polymeric Structure: β-[SbI2 ][AlI4 ] - A Second Polymorph of Diiodidoantimony-Tetraiodido Aluminate with a Polymeric Structure
Band-edge levels of the NaCl(100) surface: Self-consistent hybrid density functional theory compared to many-body perturbation theory
Probing ionization potential, electron affinity and self-energy effect on the spectral shape and exciton binding energy of quantum liquid water with self-consistent many-body perturbation theory and the Bethe–Salpeter equation
Identification of Intermediates during the Hydration of Na8[AlSiO4]6(BH4)2: A Combined Theoretical and Experimental Approach
The structure of reconstructed chalcopyrite surfaces
Systematic variation of Fock exchange in hybrid functionals: Effect on the structural, electronic and energetic properties of VO 2
Consistent gaussian basis sets of double- and triple-zeta valence with polarization quality of the fifth period for solid-state calculations: Fifth Period for Solid-State Calculations
Effect of the degree of inversion on optical properties of spinel ZnFe2O4
O/F-substitution in BiVO4: Defect structures, phase stability and optical properties
Transition metal cations on the move: simultaneous operando X-ray absorption spectroscopy and X-ray diffraction investigations during Li uptake and release of a NiFe2O4/CNT composite
Lithium Diffusion Mechanisms in β-LiMO2 (M = Al, Ga): A Combined Experimental and Theoretical Study
Two-photon absorption spectrum of liquid water and the effect of nondiagonal self-energy elements in the self-consistent GW approach on the band gap
Access to thermodynamically metastable polymorphs of vanadium(III) phosphate
BonnMag: Computer program for ligand-field analysis of f n systems within the angular overlap model
Simple many-body based screening mixing ansatz for improvement of GW /Bethe-Salpeter equation excitation energies of molecular systems
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