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A benchmark for the non-covalent interaction (NCI) index or… is it really all in the geometry?
Online Contents | 2016|Keywords: Theoretische Chemie -
Competition between lone pair-π, halogen-π and triel bonding interactions involving BX3 (X = F, Cl, Br and I) compounds: an ab initio study
Online Contents | 2017|Keywords: Theoretische Chemie -
Godišnik na Sofijskija Universitet Kliment Ochridski
Chimičeski Fakultet.TIBKAT | Nachgewiesen 56.1961/62(1963) - 79.1985(1990)|Keywords: Chemie -
Diffusion of the small, very polar, drug piracetam through a lipid bilayer: an MD simulation study
Online Contents | 2017|Keywords: Theoretische Chemie -
Electronic structure and rearrangements of anionic [ClMg(η2-O2C)]− and [ClMg(η2-CO2)]− complexes: a quantum chemical topology study
Online Contents | 2017|Keywords: Theoretische Chemie -
Comparison between cluster and supercell approaches: the case of defects in diamond
Online Contents | 2017|Keywords: Theoretische Chemie -
Computational prediction of the endohedral metalloborofullerenes Ti n B40 (n = 1, 2)
Online Contents | 2017|Keywords: Theoretische Chemie -
Systematic treatment of spin-reactivity indicators in conceptual density functional theory
Online Contents | 2016|Keywords: Theoretische Chemie -
DFT modelling of the infrared spectra for isolated and aqueous forms of adenine
Online Contents | 2017|Keywords: Theoretische Chemie -
Fermi and Coulomb correlation effects upon the interacting quantum atoms energy partition
Online Contents | 2016|Keywords: Theoretische Chemie -
Theoretical study on the reaction mechanism of carbaryl with NO3 radical
Online Contents | 2017|Keywords: Theoretische Chemie -
Insight into the excited-state intramolecular double-proton transfer of the 2,5-bis(benzoxazol-2-yl)thiophene-3,4-diol: one-step or stepwise mechanism?
Online Contents | 2017|Keywords: Theoretische Chemie -
Enhancing sampling in atomistic simulations of solid-state materials for batteries: a focus on olivine NaFePO 4
Online Contents | 2017|Keywords: Theoretische Chemie -
Naturwissenschaften im Unterricht
Chemie.Sammelband.GWLB - Gottfried Wilhelm Leibniz Bibliothek | [1.]1996; 2.1997-Februar 2014 ; damit Erscheinen eingestelltKeywords: Chemie -
Singlet open-shell diradical nature and redox properties of conjugated carbonyls: a quantum chemical study
Online Contents | 2017|Keywords: Theoretische Chemie -
Performance of the RI and RIJCOSX approximations in the topological analysis of the electron density
Online Contents | 2017|Keywords: Theoretische Chemie -
Calculation of the rate constants for concerted elimination reaction class of hydroperoxyl-alkyl-peroxyl radicals
Online Contents | 2017|Keywords: Theoretische Chemie -
Computational prediction of the preferred glycation sites of model helical peptides derived from human serum albumin (HSA) and lysozyme helix 4 (LH4)
Online Contents | 2017|Keywords: Theoretische Chemie -
A theoretical investigation of water–solute interactions: from facial parallel to guest–host structures
Online Contents | 2017|Keywords: Theoretische Chemie -
Breakdown of the vibrationally adiabatic approximation in the early-barrier CH3 + HBr → CH4 + Br reaction
Online Contents | 2017|Keywords: Theoretische Chemie
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