this study concerns about quantum chemical modeling behavior of 02 on cr (100)surface by using density functional theory (dft) by lanl2dz and 6 — 31g* basissets, we presented the results of our first principles electronic structure calculationson the 02 molecules and their interface with cr (100) surface. the chromium metalhas the body-centered cubic structure, and chromium cluster has five cr ...

Molecular dynamics (MD) simulation and Density functional theory (DFT) methods were applied to the two thiocarbohydrazides derivatives (T1 and T2) as corrosion inhibitors for carbon steel in aqueous phase. Experimental results have shown that the corrosion rate follows the below order: T1>T2. Quantum chemical parameters such as hardness (η), electrophilicity (ω),polarizability (α), dipole momen...

I set out the 2PI formalism for quantum fields in a Friedmann-Robertson-Walker Universe. I show how one can solve self-consistently for the quantum field evolution and the evolution of the cosmological scale factor, using a renormalised semi-classical Friedmann equation. In a 2PI coupling expansion truncated at O(λ), I perform sample calculations demonstrating kinetic and chemical equilibration...

We present a comprehensive benchmark study of the adsorption energy of a single water molecule on the (001) LiH surface using periodic coupled cluster and quantum Monte Carlo theories. We benchmark and compare different implementations of quantum chemical wave function based theories in order to verify the reliability of the predicted adsorption energies and the employed approximations. Further...

Theoreticians and experimentalists should work together more closely to establish reliable rankings and benchmarks for quantum chemical methods. Comparison to carefully designed experimental benchmark data should be a priority. Guidelines to improve the situation for experiments and calculations are proposed.

Theoretical investigations of ionic liquids are reviewed. Three main cate-gories are discussed, i.e., static quantum chemical calculations (electronic structure methods), traditional molecular dynamics simulations and first-principles molecular dynamics simulations. Simple models are reviewed in brief.

Decakis(phenylthio)corannulene has been prepared from decachlorocorannulene by direct nucleophilic substitution; electronic structure properties and the X-ray crystal structure were determined and compared to predictions made by ab initio quantum chemical calculations.

We report a class of ligands that are candidates to construct metal-organic frameworks with long-range magnetic order between transition metal centres. Direct quantum chemical calculations predict Néel temperatures exceeding 100 K for the case of Mn.

New diamine coordination compounds with phenyllithium and allyllithium are presented. One of them is the first diamine complex containing two different, simple organolithium reagents. The formation of this unexpected compound is explained using quantum chemical calculations.