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).
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Journal ArticleDOI
State‐specific multireference perturbation theory with improved virtual orbitals: Taming the ground state of F2, Be2, and N2
TL;DR: The reported results illustrate that the IVO‐SS MRPT method has a potential to yield accuracies as good as the CASSCF‐SSMRPT one with reduced computational labor, and the blend of accuracy and low computational cost of IVO'SMRPT should deserve future attention for the accurate treatment of electronic states of small to large molecular systems.
Journal ArticleDOI
State-specific multireference perturbation theory: development and present status
Sudip Chattopadhyay,Rajat K. Chaudhuri,Uttam Sinha Mahapatra,Anirban Ghosh,Suvonil Sinha Ray +4 more
TL;DR: The state-specific multireference perturbation theory (SSMRPT) as discussed by the authors can be used to study electronic states with strong configurational quasidegeneracy owing primarily to its suitability toward numerical implementation in the presence of intruders and also to a great extent for its firm theoretical construct.
Journal ArticleDOI
A Jeziorski-Monkhorst fully uncontracted multi-reference perturbative treatment. I. Principles, second-order versions, and tests on ground state potential energy curves
TL;DR: In this article, a multi-reference perturbation approach based on a Jeziorski-Mokhorst expansion using individual Slater determinants as perturbers is proposed.
Journal ArticleDOI
Sensitivity analysis of state-specific multireference perturbation theory
TL;DR: It is demonstrated here that the effect does not originate in an ill-defined division, and it is shown that non-negligible model space coefficients may also be linked with the problem.
Journal ArticleDOI
On the role of the simplest S-nitrosothiol, HSNO, in atmospheric and biological processes.
TL;DR: The work shows that the dynamics on these excited states is very complex, and suggest that multi-step mechanisms will populate the ground state via radiationless processes or lead to predissociation or intramolecular isomerization.