Journal ArticleDOI
Structural properties and isomerisation of simple S-nitrosothiols: ab initio studies with a simplified treatment of correlation effects
TLDR
In this paper, the structure-stability relationship in S-Nitrosothiols (RSNOs) that govern their activity in vivo is not well understood, and useful structural information is provided.Abstract:
Despite the enormous biological significance, the structure-stability relationship in S-Nitrosothiols (RSNOs) that govern their activity in vivo is not well understood We provide useful structuralread more
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Journal Article
Protein Control of S-Nitrosothiol Reactivity: Interplay of Antagonistic Resonance Structures B
TL;DR: It is suggested that RSNO reactions in vivo should be tightly controlled by the protein environment via modulation of the RSNO electronic structure through a 'ligand effect map' (LEM) approach.
Journal Article
Double, Rydberg and Charge Transfer Excitations from Pairing Matrix Fluctuation and Particle-Particle Random Phase Approximation
TL;DR: In this article, the pairing matrix fluctuation was used to estimate the excitation energies of the N-electron system through particle-particle random phase approximation (pp-RPA) and particleparticle Tamm-Dancoff approximation(pp-TDA).
References
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Journal ArticleDOI
The construction and interpretation of MCSCF wavefunctions.
TL;DR: The multiconfiguration self-consistent field method offers the most general approach to the computation of chemical reactions and multiple electronic states and localized orbitals are convenient both for selection of the appropriate active space and for understanding the computed results.
Journal ArticleDOI
Multiconfigurational perturbation theory with level shift — the Cr2 potential revisited
Björn O. Roos,Kerstin Andersson +1 more
TL;DR: In this paper, a level shift technique is suggested for removal of intruder states in multiconfigurational second-order perturbation theory (CASPT2), and the first-order wavefunction is first calculated with a level-shift parameter large enough to remove the intruder states.
Journal ArticleDOI
Size-consistent wave functions for bond-breaking: the equation-of-motion spin-flip model
TL;DR: In this article, a new approach to the bond-breaking problem is proposed, where both closed and open shell singlet states are described within a single reference formalism as spin-flipping.
Journal ArticleDOI
A quasidegenerate formulation of the second order n-electron valence state perturbation theory approach
TL;DR: The n-electron valence state perturbation theory is reformulated in a quasidegenerate (QD) approach and the QD-NEVPT2 is shown to be a useful tool for systems where the energies and oscillator strengths can be strongly influenced by the mixing of states of different nature.