Journal ArticleDOI
Structural properties and isomerisation of simple S-nitrosothiols: ab initio studies with a simplified treatment of correlation effects
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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).
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Journal ArticleDOI
Spontaneous and Selective Formation of HSNO, a Crucial Intermediate Linking H2S and Nitroso Chemistries
Matthew Nava,Marie-Aline Martin-Drumel,Christopher A. Lopez,Kyle N. Crabtree,Caroline C. Womack,Thanh L. Nguyen,Sven Thorwirth,Christopher C. Cummins,John F. Stanton,Michael C. McCarthy +9 more
TL;DR: It is established that HSNO is spontaneously formed in high concentration when NO and H2S gases are mixed at room temperature in the presence of metallic surfaces and the length of the S-N bond is found to be unusually long: 1.84 Å.
Journal ArticleDOI
Canonical Van Vleck Quasidegenerate Perturbation Theory with Trigonometric Variables
TL;DR: In this article, a canonical Van Vleck quasidegenerate perturbation theory that uses trigonometric transformed generators of the wave operator is presented, and the equations for the first-order corrections to the wave operators are similar to those used in the stable Jacobi matrix diagonalization algorithm.
Journal ArticleDOI
Double, Rydberg and charge transfer excitations from pairing matrix fluctuation and particle-particle random phase approximation
TL;DR: This work investigates excitations for the N-electron system through the pairing matrix fluctuation, which contains information on two-electrons addition/removal processes, and adopts the particle-particle random phase approximation (pp-RPA) and the particles Tamm-Dancoff approximation ( pp-TDA) to approximate the pairing Matrix fluctuation.
Journal ArticleDOI
Molecular applications of state-specific multireference perturbation theory to HF, H2O, H2S, C2, and N2 molecules
TL;DR: Numerical investigations demonstrate that the SS-MRPT(MP) approach provides a balanced treatment of dynamical and non-dynamical correlations across the entire PECs of the systems considered.
Journal ArticleDOI
Tractable spin-pure methods for bond breaking: Local many-electron spin-vector sets and an approximate valence bond model
TL;DR: From this, a model that is computationally simple, spin pure, size consistent, and able to properly treat molecules as they dissociate into atoms or fragments is set up.