• Publications
  • Influence
Multicenter bond indices as a new measure of aromaticity in polycyclic aromatic hydrocarbons
This paper reports the application of the recently proposed formalism known as generalized population analysis (GPA) as a new means for the quantitative characterization of the aromaticity of variousExpand
  • 249
  • 13
A selected ion flow tube study of the reactions of H3O+, NO+ and O2+ with a series of sesquiterpenes
Abstract Product ion distributions (PIDs) for the reactions of seven sesquiterpenes (aromadendrene, β-caryophyllene, α-cedrene, α-humulene, isolongifolene, longifolene and δ-neoclovene) with H 3 O +Expand
  • 24
  • 3
Critical analysis and extension of the Hirshfeld atoms in molecules.
The computational approach to the Hirshfeld [Theor. Chim. Acta 44, 129 (1977)] atom in a molecule is critically investigated, and several difficulties are highlighted. It is shown that theseExpand
  • 372
  • 2
  • PDF
A confidence level algorithm for the determination of absolute configuration using vibrational circular dichroism or Raman optical activity.
Spectral comparison is an important part of the assignment of the absolute configuration (AC) by vibrational circular dichroism (VCD), or equally by Raman optical activity (ROA). In order to avoidExpand
  • 131
  • 2
  • PDF
Electron delocalization and aromaticity in linear polyacenes: atoms in molecules multicenter delocalization index.
Molecular aromaticity in the linear polyacenes is investigated using an atoms in molecules based six center index (SCI-AIM) which measures the electron delocalization. SCI-AIM values for the linearExpand
  • 132
  • 2
  • PDF
Theoretical studies on the transport mechanism of 5-fluorouracil through cyclic peptide based nanotubes.
Cyclic peptide nanotubes (CPNTs) formed by the self-assembly of cyclic peptides (CPs) with an even number of alternate l/d amino acids are typically used in the field of the transport of ions andExpand
  • 26
  • 2
  • PDF
A selected ion flow tube study of the reactions of H3O+, NO+ and O2+ with some oxygenated biogenic volatile organic compounds
Abstract The rate constants and product ion distributions of the reactions of H3O+, NO+ and O2 + with 2-methyl-3-buten-2-ol, cis-3-hexen-1-ol, cis-3-hexenyl acetate, 1,8-cineole,Expand
  • 26
  • 2
Critical analysis of the local aromaticity concept in polyaromatic hydrocarbons.
A large number of local aromaticity indices for the benzenoid rings in polyaromatic hydrocarbons is computed. The results are interpreted, supporting Clar's hypothesis, and mutual correlations areExpand
  • 114
  • 1
A New Mean-Field Method Suitable for Strongly Correlated Electrons: Computationally Facile Antisymmetric Products of Nonorthogonal Geminals.
We propose an approach to the electronic structure problem based on noninteracting electron pairs that has similar computational cost to conventional methods based on noninteracting electrons. InExpand
  • 102
  • 1
Correlation of delocalization indices and current-density maps in polycyclic aromatic hydrocarbons.
Using multicentre delocalization indices, the ring current maps of a large set of polycyclic aromatic hydrocarbons (PAH) are reconstructed and compared with ab initio computations of the same maps inExpand
  • 80
  • 1
...
1
2
3
4
5
...