MNDO

MNDO, or Modified Neglect of Diatomic Overlap is a semi-empirical method for the quantum calculation of molecular electronic structure in… (More)
Wikipedia

Papers overview

Semantic Scholar uses AI to extract papers important to this topic.
2018
2018
The dimerization of borane has been investigated with the MNDO method. Three pathways have been studied by imposing different… (More)
Is this relevant?
2016
2016
Photoelectron (PE) spectra in conection with semiempirical MNDO SCF MO calculations (assuming validity of Koopmans' theorem) and… (More)
Is this relevant?
2013
2013
  • Julian Mirek, Andrzej Syguła
  • 2013
für Naturforschung in cooperation with the Max Planck Society for the Advancement of Science under a Creative Commons Attribution… (More)
  • figure 1
  • table 1
  • table 2
  • figure 2
  • figure 3
Is this relevant?
2012
2012
für Naturforschung in cooperation with the Max Planck Society for the Advancement of Science under a Creative Commons Attribution… (More)
  • figure 1
  • table 1
  • figure 2
  • figure 3
  • figure 4
Is this relevant?
2004
2004
The new semiempirical methods, PDDG/PM3 and PDDG/MNDO, have been parameterized for halogens. For comparison, the original MNDO… (More)
Is this relevant?
Highly Cited
2004
Highly Cited
2004
A combined quantum mechanical (QM) and molecular mechanical (MM) potential has been developed for the study of reactions in… (More)
  • figure 1
  • figure 2
  • figure 3
  • figure 4
  • figure 5
Is this relevant?
2002
2002
Two new semiempirical methods employing a Pairwise Distance Directed Gaussian modification have been developed: PDDG/PM3 and PDDG… (More)
  • table 1
  • table 2
  • table 3
  • figure 1
  • figure 2
Is this relevant?
2001
2001
We examme mtramolecular proton transfer in 2-(2’-hydroxyphenyl)benzoxazole m Its electromc S, state. The experlmental methods are… (More)
  • figure I
  • figure 2
  • figure 4
  • figure 3
  • figure 5
Is this relevant?
1998
1998
The Möbius-type cyclacenes with benzenoid rings of 8–14 are compared with the corresponding Hu ̈ckel types in terms of various… (More)
  • table 1
  • figure 1
  • table 2
  • table 3
Is this relevant?
1993
1993
It is suggested to improve the MNDO model by the explicit inclusion of valence-shell orthogonalization corrections, penetration… (More)
  • figure 1
  • figure 2
  • figure 3
  • table I
  • table 11
Is this relevant?