MNDO

MNDO, or Modified Neglect of Diatomic Overlap is a semi-empirical method for the quantum calculation of molecular electronic structure in… (More)
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2018
2018
MNDO Study of the Dimerization of Borane
The dimerization of borane has been investigated with the MNDO method. Three pathways have been studied by imposing different… (More)
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2016
2016
Photoelectron Spectra , MNDO Calculations and Electronic Structure of Some Saturated Steroids
Photoelectron (PE) spectra in conection with semiempirical MNDO SCF MO calculations (assuming validity of Koopmans' theorem) and… (More)
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2013
2013
Semiempirical MNDO and UV Absorption Studies on Tautomerism of 2-Quinolones
  • 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)
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2012
2012
MNDO Studies on Malononitrile Dimerization
für Naturforschung in cooperation with the Max Planck Society for the Advancement of Science under a Creative Commons Attribution… (More)
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2004
2004
Extension of the PDDG/PM3 and PDDG/MNDO semiempirical molecular orbital methods to the halogens
The new semiempirical methods, PDDG/PM3 and PDDG/MNDO, have been parameterized for halogens. For comparison, the original MNDO… (More)
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Highly Cited
2004
Highly Cited
2004
A Combined Quantum Mechanical and Molecular Mechanical Potential for Molecular Dynamics Simulations
A combined quantum mechanical (QM) and molecular mechanical (MM) potential has been developed for the study of reactions in… (More)
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2002
2002
PDDG/PM3 and PDDG/MNDO: Improved semiempirical methods
Two new semiempirical methods employing a Pairwise Distance Directed Gaussian modification have been developed: PDDG/PM3 and PDDG… (More)
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2001
2001
Singlet excited-state intramolecular proton transfer in 2-( 2 ’-hydroxyphenyl ) benzoxazole : spectroscopy at low temperatures , femtosecond transient absorption , and MNDO calculations
We examme mtramolecular proton transfer in 2-(2’-hydroxyphenyl)benzoxazole m Its electromc S, state. The experlmental methods are… (More)
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1998
1998
MNDO treatment of the Hu ̈ ckel and Möbius types of cyclacenes
The Möbius-type cyclacenes with benzenoid rings of 8–14 are compared with the corresponding Hu ̈ckel types in terms of various… (More)
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1993
1993
Beyond the MNDO model: Methodical considerations and numerical results
It is suggested to improve the MNDO model by the explicit inclusion of valence-shell orthogonalization corrections, penetration… (More)
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