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Further insight into the relaxation dynamics of photoexcited I-(H2O)n clusters

Author(s): Qadir K Timerghazin

First-principles molecular dynamics simulations of the excited-state dynamics of I-(H2O)3 have been performed to gain some insight into the general features of the relaxation process of photoexcited I-(H2O)n clusters. The relaxation of excited I-(H2O)3 is c...

Article GUID: 12914436
Accurate ab initio potential for the Na+...I* complex

Author(s): Qadir K Timerghazin

High-level ab initio calculations employing the multireference configuration interaction and coupled clusters methods with a correlation-consistent sequence of basis sets have been used to obtain accurate potential energy curves for the complex of the sodiu...

Article GUID: 16438589
Resonance description of S-nitrosothiols: insights into reactivity

Author(s): Qadir K Timerghazin

A resonance representation of the electronic structure of S-nitrosothiols as a combination of the conventional R-S-N=O structure, a zwitterionic structure R-S+=N-O-, and a RS-/NO+ ion pair is proposed. The resonance forms are employed to predict and rationa...

Article GUID: 17616141
Non-nuclear attractor of electron density as a manifestation of the solvated electron

Author(s): Qadir K Timerghazin

Two or more polar molecules can trap an excess electron either in a dipole-bound fashion where it is located outside of the cluster (dipole-bound electron) or inside the cluster (solvated electron). The topology of the electron density in dipole-bound and s...

Article GUID: 17705589
Electronic structure of the acetonitrile and acetonitrile dimer anions: a topological investigation

Author(s): Qadir K Timerghazin

Acetonitrile molecules are known for their intriguing ability to accommodate an excess electron in either a diffuse dipole-bound orbital, away from the valence electrons, or in its valence orbitals, depending on the environment. In this work, we report a co...

Article GUID: 18154288
Structure and stability of HSNO, the simplest S-nitrosothiol

Author(s): Qadir K Timerghazin

High-level ab initio calculations employing the CCSD and CCSD(T) coupled cluster methods with a series of systematically convergent correlation-consistent basis sets have been performed to obtain accurate molecular geometry and energetic properties of the s...

Article GUID: 18327309
Title:Structure and stability of HSNO, the simplest S-nitrosothiol
Authors:Qadir K Timerghazin
Link:https://pubmed.ncbi.nlm.nih.gov/18327309/
DOI:10.1039/b715025c
Category:
PMID:18327309
Dept Affiliation: CHEMBIOCHEM
1 Centre for Research in Molecular Modeling, and Department of Chemistry and Biochemistry, Concordia University, 7141 Sherbrooke Street West, Montréal, Québec, Canada H4B 1R6.

Description:

High-level ab initio calculations employing the CCSD and CCSD(T) coupled cluster methods with a series of systematically convergent correlation-consistent basis sets have been performed to obtain accurate molecular geometry and energetic properties of the simplest S-nitrosothiol (RSNO), HSNO. The properties of the S-N bond, which are central to the physiological role of RSNOs in the storage and transport of nitric oxide, are highlighted. Following corrections for quadruple excitations,...