262 papers found
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Qualitative assessment of ultra-fast non-Grotthuss proton dynamics in S1 excited state of liquid H2O from ab initio time-dependent density functional theory
Semiempirical Molecular Orbital Methods
Dynamical electron-phonon coupling, GW self-consistency, and vertex effect on the electronic band gap of ice and liquid water
Ab-initio optical properties and dielectric response of open-shell spinel zinc ferrite
Large-Scale Quantum Many-Body Perturbation on Spin and Charge Separation in the Excited States of the Synthesized Donor-Acceptor Hybrid PBI-Macrocycle Complex
The Effects of Oxidation States, Spin States and Solvents on Molecular Structure, Stability and Spectroscopic Properties of Fe-Catechol Complexes: A Theoretical Study
A density-functional theory approach to the existence and stability of molybdenum and tungsten sesquioxide polymorphs
Diffusion Pathways and Activation Energies in Crystalline Lithium-Ion Conductors
Solid-State NMR Spectroscopy Study of Cation Dynamics in Layered Na2Ti3O7 and Li2Ti3O7
Synthesis and characterization of metastable transition metal oxides and oxide nitrides
Density Functional Theory Evaluated for Structural and Electronic Properties of 1T-LixTiS2 and Lithium Ion Migration in 1T-Li0.94TiS2
Bulk and surface properties of magnesium peroxide MgO 2
Giant many-body effects in liquid ammonia absorption spectrum
GW-BSE approach on S1 vertical transition energy of large charge transfer compounds: A performance assessment
Analysis of the Vibronic Spectra of Perylene-3,4,9,10-tetracarboxylic Dianhydride Adsorbed on NaCl and KCl
Photoelectrochemical and theoretical investigations of spinel type ferrites (MxFe3−xO4) for water splitting: a mini-review
Structure, Vibrational Spectra and 11B-NMR Chemical Shift of Na8[AlSiO4]6(B(OH)4)2: Comparison of Theory and Experiment
Red and blue shift of liquid water’s excited states: A many body perturbation study
The Electronic States of U4+ in U(PO4)Cl: An Example for Angular Overlap Modeling of 5fn Systems
Lithium Diffusin Pathways in β--Li 2 TiO 3 : A Theoretical Study
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