Theoretical Chemistry Accounts View Homepage


Ontology type: schema:Periodical     


Journal Info

START YEAR

1997

PUBLISHER

Springer Berlin Heidelberg

LANGUAGE

en

HOMEPAGE

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

Recent publications latest 20 shown

  • 2022-04-16 A theoretical investigation of the regio- and stereoselectivities of the [3 + 2] cycloaddition reaction between ethyl vinyl ether and substituted α-alkoxynitrones
  • 2022-04-11 A DFT study of the tautomerism of 1H-benzo[de]cinnolines and their protonated forms
  • 2022-04-11 B6C8 and its anion: a planar dodecagon reinforced by the central strong B−B single bond and aromaticity
  • 2022-04-10 Rationalizing the catalytic performance of Cr(III) complexes stabilized with alkylphosphanyl PNP ligands for selective ethylene tri-/tetramerization: a DFT study
  • 2022-04-07 Ciprofloxacin/Topoisomerase-II complex as a promising dual UV–Vis/fluorescent probe: accomplishments and opportunities for the cancer diagnosis
  • 2022-04-07 Theoretical investigations on a novel CL-20/LLM-105 cocrystal explosive by molecular dynamics method
  • 2022-04-06 Quantum study on the optoelectronic properties and chemical reactivity of phenoxazine-based organic photosensitizer for solar cell purposes
  • 2022-04-04 Lewis acid-catalyzed Diels–Alder cycloaddition of 2,5-dimethylfuran and ethylene: a density functional theory investigation
  • 2022-04-01 Au12C68: a hollow noble metal carbide
  • 2022-03-28 Computation of photovoltaic and stability properties of hybrid organic–inorganic perovskites via convolutional neural networks
  • 2022-03-22 First-principles DFT insights into the mechanisms of CO2 reduction to CO on Fe (100)-Ni bimetals
  • 2022-03-15 Analyzing cases of significant nondynamic correlation with DFT using the atomic populations of effectively localized electrons
  • 2022-03-12 Coupling density functional based tight binding with class 1 force fields in a hybrid QM/MM scheme
  • 2022-03-11 Theoretical study of the substituent effect on the O–H insertion reaction of copper carbenoids
  • 2022-03-10 Aggregation or dispersion of Si atoms in Al–Si alloys? from the view point of energetics
  • 2022-03-08 The ethanol–metal interaction in bimetallic clusters of Pt and Rh
  • 2022-02-27 Dihydrogen attachment and dissociation reactions in Fe(H)2(H2)(PEtPh2)3: a DFT potential-energy scan
  • 2022-02-26 The reliability of the small-core lanthanide effective core potentials
  • 2022-02-16 A DFT study of the molecular and electronic structures of cis-dioxidomolybdenum (VI) complex of 8-hydroxyquinoline and 4-benzoyl-3-methyl-1-phenyl-2-pyrazolin-5-one with water
  • 2022-02-10 Mechanistic studies on stereoselective domino [4 + 2]/retro[3 + 2]/[3 + 2] cycloaddition reactions of oxadiazoles with strained and unstrained cycloalkenes
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