Transition state search algorithms, such as the nudged elastic band can fail, if a good initial guess of the transition state structure cannot be provided. The growing string method (GSM) [J. Chem. Phys. 120, 7877 (2004)] eliminates the need for an initial guess of the transition state. While this method only requires knowledge of the reactant and product geometries, it is computationally inten...

Quinones are a class of compounds which have widespread importance in chemistry, biology and medicine. Because of their appropriate performance in electron transferring rate, quinones are among the most applicable mediators in biosensors. Recently, the effects of different non-metal substitutions on redox potential of quinone have been investigated to design suitable mediators for different ele...

Adsorption of CO molecule on the Vanadium surface has been studied by using of the DFT method with LANL2DZ,6-31G* and 6-31G** basis sets by GGA approximation of theory. Using periodic first principles simulations we investigate the interaction of oxygen molecule with regular V (100) surface. The limitation of this approach is the use of thin metallic slabs with a limited range for their coverag...

In this research, the ability of transition metals (TM)-doped graphene nanosheets to adsorb toxic gas CO has been investigated. The Langmuir adsorption model was used, with a three-layered ONIOM, using CAM-B3LYP functional accompanying LANL2DZ and 6-31+G (d,p) basis sets, Gaussian 16 revision C.01 program, on complexes adsorbed (Fe, Ni, Zn)-doped nanosheets. order changes charge density for Fe-...

To obtain a state-of-the-art benchmark potential energy surface (PES) for the archetypal oxidative addition of the methane C-H bond to the palladium atom, we have explored this PES using a hierarchical series of ab initio methods (Hartree-Fock, second-order Møller-Plesset perturbation theory, fourth-order Møller-Plesset perturbation theory with single, double and quadruple excitations, coupled ...

Isoreticular metal organic frameworks (IRMOFs) have shown high uptake capabilities for storage of H₂ (11.5 wt % at 77 K and 170 bar). A significant literature has employed fragment models and a single adsorbed H₂ to identify adsorption sites within IRMOFs, as well as the necessary adsorbate-adsorbent interactions needed to reach sufficient adsorption enthalpy for practical usage, however at hig...

The equilibrium geometries, thermochemistry, and vibrational frequencies of the homoleptic binuclear rhenium carbonyls Re2(CO)n (n = 10, 9, 8, 7) were determined using the MPW1PW91 and BP86 methods from density functional theory (DFT) with the effective core potential basis sets LANL2DZ and SDD. In all cases triplet structures for Re2(CO)n were found to be unfavorable energetically relative to ...

This study reports the synthesis and characterization of novel ruthenium (II) complexes with the polydentate dipeptide, L-carnosine (2-[(3-aminopropanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid). Mixed-ligand complexes with the general composition [ML(p)(Cl)(q)(H₂O)(r)]·xH₂O (M = Ru(II); L = L-carnosine; p = 3 - q; r = 0-1; and x = 1-3) were prepared by refluxing aqueous solutions of the liga...