Abbreviations: CYA: czapek yeast extract agar DEPT: distortionless enhancement by polarization transfer DMF: dimethylformamide EIMS: electron-ionization mass spectrometry EtOAc: ethylacetate G25N: 25% glycerol nitrate agar HMBC: heteronuclear multiple bond correlation HMQC: heteronuclear multiple quantum coherence MEA: malt extract agar MIC: minimum inhibitory concentration NMR: nuclear magneti...

In this study, the substituent effect on the electronic, spectroscopic properties and thermodynamic parameters of neutral and oxidized states of ferrocylidene acetophenone complexes was investigated by adopting the hybrid meta exchange-correlation functional of M06-2X. The frontier orbitals and the highest occupied molecular orbitals–lowest unoccupied molecular orbitals gaps of the substituted ...

A prerequisite to characterize magnetic materials is the capability describe systems containing unpaired electrons. In this study, we benchmark one-shot GW (G0W0) on top of different unrestricted mean-field solutions for open-shell molecules using Dunning's correlation-consistent basis sets expanded in terms Gaussian functions. We find that G0W0 correction hybrid functionals provides reasonably...

We propose a simple and accurate model for the electron static structure factors ~and corresponding paircorrelation functions! of the three-dimensional unpolarized homogeneous electron gas. Our spin-resolved paircorrelation function is built up with a combination of analytic constraints and fitting procedures to quantum Monte Carlo data, and, in comparison to previous attempts, ~i! fulfills mor...

We propose a nonadiabatic time-dependent spin-density functional theory (TDSDFT) approach for studying single-electron excited states and the ultrafast response of systems with strong electron correlations. The correlation part of the nonadiabatic exchange-correlation (XC) kernel is constructed by using exact results for the Hubbard model of strongly correlated electrons. We demonstrate that th...

The crystal structure, electronic and optical properties of lead-free mixed halide inorganic perovskites, CsSnI3–xBrx (x = 0, 1, 2, 3), were studied within the framework density functional theory. effective electron-electron exchange correlation and, modified Becke–Johnson potential, used for calculations properties. calculated parameters states indicate that system has a property favorable app...

There has been considerable recent interest in density functionals incorporating random phase approximation (RPA) ground-state correlation. By virtue of its full nonlocality, RPA correlation is compatible with exact Hartree-Fock-type exchange and describes van der Waals interactions exceptionally well [B. G. Janesko et al., J. Chem. Phys. 130, 081105 (2009); J. Chem. Phys. 131, 034110 (2009)]. ...

In this century, the main concerns of theoretical chemistry obviously make the transition from accurate investigations of small molecules to the designs of complicated large molecular systems; e.g. proteins, nano-materials, environmental catalyses, and so forth. What is necessary for approaching these systems is an accurate theory of low computational order. Density Functional Theory (DFT),, is...

WIGNER HIGH-ELECTRON-CORRELATION REGIME OF NON-UNIFORM DENSITY SYSTEMS: A QUANTAL-DENSITY-FUNCTIONAL-THEORY STUDY by DOUGLAS M. ACHAN Advisor: Prof. Lou Massa The Wigner regime of a system of electrons in an external field is characterized by a low electron density and a high electron-interaction energy relative to the kinetic energy. The low correlation regime is in turn described by a high el...