DFT and ab Initio Study of the Unimolecular Decomposition of the Lowest Singlet and Triplet States of Nitromethane

This publication has 45 references indexed in Scilit:

• Ab Initio and Nonlocal Density Functional Study of 1,3,5-Trinitro-s-triazine (RDX) Conformers
  The Journal of Physical Chemistry A, 1997
• Ab Initio Study of RDX Decomposition Mechanisms
  The Journal of Physical Chemistry A, 1997
• Assessment of Gaussian-2 and density functional theories for the computation of enthalpies of formation
  The Journal of Chemical Physics, 1997
• A density functional study of the global potential energy surfaces of the [H,C,N,O] system in singlet and triplet states
  The Journal of Chemical Physics, 1996
• Density Functional Theory of Electronic Structure
  The Journal of Physical Chemistry, 1996
• A Density Functional Study of Tautomerism of Uracil and Cytosine
  The Journal of Physical Chemistry, 1994
• A density functional study of the simplest hydrogen abstraction reaction. Effect of self-interaction correction
  Chemical Physics Letters, 1994
• Full valence complete active space SCF, multireference CI, and density functional calculations of 1A1—3B1 singlet—triplet gaps for the valence-isoelectronic series BH-2, CH2, NH+2, AlH-2, SiH2, PH+2, GaH-2, GeH2, and AsH+2
  Chemical Physics Letters, 1994
• The performance of a family of density functional methods
  The Journal of Chemical Physics, 1993
• Study of methane, acetylene, ethene, and benzene using Kohn-Sham theory
  The Journal of Physical Chemistry, 1993