Systematic study of first-row transition-metal diatomic molecules: A self-consistent DFT plus U approach
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The [Cs(2 + x)][H3O(1 -x)]Tc2Br8 center dot 4.6H(2)O (x = 0.221) salt has been synthesized and characterized by single crystal XRD. Multi-configurational quantum chemical calculations on Tc2X8n- (X = Cl, Br; n = 2, 3) have been performed and indicate the p ...
Extracting reliable thermochemical parameters from molecular dynamics simulations of chemical reactions, although based on ab initio methods, is generally hampered by difficulties in reproducing the results and controlling the statistical errors. This is a ...
Quantum chemical methods are important tools for the predictions of electronic structure and energetics of molecules providing the interpretation of spectroscopic experiments and reaction mechanisms. In this thesis, density functional theory (DFT) and wave ...
Radicals play an important role in many areas of chemistry, such as atmospheric, aquatic, polymer, and biological, to name a few. Radicals are often highly reactive species which are short-lived and therefore harder to study by experimental techniques. In ...
Accurate modeling of non-covalent interactions involving sulfur today is ubiquitous, particularly with regards to the role played by sulfur-containing heterocycles in the field of organic electronics. The density functional tight binding (DFTB) method offe ...
Spin–orbit coupling (SOC) is an essential factor in photophysics of heavy transition metal com- plexes. By enabling efficient population of the lowest triplet state and its strong emission, it gives rise to a very interesting photophysical behavior and und ...
Dispersion-corrected atom-centered; potentials (DCACPs) for the element phosphorus were generated and tested for the BLYP, BP, and PBE generalized gradient approximations of the exchange-correlation functional. The accuracy and transferability of the DCACP ...
Hybrid density functional calculations are used to model substitutional lithium (LiZn) and interstitial lithium (Lii) defects in ZnO. The calculated transition levels and formation energies are compared to those obtained using a semilocal density functiona ...
We introduce an improvement to the Hubbard U augmented density functional approach known as DFT+U that incorporates variations in the value of self-consistently calculated, linear-response U with changes in geometry. This approach overcomes the one major s ...