Theoretical Chemistry Accounts View Homepage


Ontology type: schema:Periodical     


Journal Info

START YEAR

1997

PUBLISHER

Springer Berlin Heidelberg

LANGUAGE

la

HOMEPAGE

http://link.springer.com/journal/214

Recent publications latest 20 shown

  • 2019-04 Enhanced luminescence efficiency of structurally tailored new coumarin-based heterocyclic organic materials: a DFT/TD-DFT study
  • 2019-04 The complexation reaction of oxotitanium(IV) tetraphenylporphyrin with benzoyl peroxide: a DFT study
  • 2019-04 Exploring the structural and electronic properties of double-Fe atom-doped Si20 cluster by quantum chemical calculations
  • 2019-04 Structural, bonding, and superhalogen properties of Au4X 4 −/0 (X = F, Cl, Br, and I) clusters
  • 2019-04 Comparative studies on the effect of CB[8] on the charge transfer interaction
  • 2019-04 QTAIM method for accelerated prediction of band gaps in perovskites
  • 2019-04 Elastic, piezoelectric and thermal properties of zinc-blende AlN under pressure
  • 2019-03 Chemical bonding in the hexamethylbenzene–SO2+ dication
  • 2019-03 DFT modelling of the infrared spectra for the isolated and the micro-hydrated forms of uracil
  • 2019-03 Periodic density functional theory study of the Raman spectrum of the hydrated uranyl oxyhydroxide mineral becquerelite
  • 2019-03 Toward a microscopic understanding of the catalytic oxidation of methane on metal surfaces using density functional theory: a review
  • 2019-03 DFT study of small gas molecules adsorbed on undoped and N-, Si-, B-, and Al-doped graphene quantum dots
  • 2019-03 Atomic basis functions for molecular electronic structure calculations
  • 2019-03 Combining polarizable embedding with the Frenkel exciton model: applications to absorption spectra with overlapping solute–solvent bands
  • 2019-03 Quantitative and qualitative analyses of intermolecular interactions in neutral/deprotonated aspirin@β-CD inclusion complexes: QTAIM and NBO analyses
  • 2019-03 Theoretical study of hydrogen abstraction by small radicals from cyclohexane-carbonyl-hydroperoxide
  • 2019-03 The “|Δμ| big is good” rule, the maximum hardness, and minimum electrophilicity principles
  • 2019-03 Theoretical investigations on mechanisms and kinetics of OH + (CH3)2NNH2 reaction in the atmosphere
  • 2019-03 i-Motif DNA structures upon electric field exposure: completing the map of induced genetic errors
  • 2019-03 A heuristic estimate of molecular correlation energies using pair correlation energies of localized molecular orbitals
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