In order to test the reliability of plane-wave and Gaussian-orbital based DFT methods for calculating reaction energies and activation barriers, detailed calculations are performed for several reactions involving gas phase silanes and a simple model of H2 desorption from the Si~100!231 surface. This study is motivated in particular by apparent discrepancies between the results of cluster-model ...

Density Functional Theory (DFT) which is based on quantum mechanics theory has been broadly used to compute the energy and the structure of molecules and solids. However, the DFT method is limited when running calculations for a large system and only thousands of atoms can be solved. Alternatively, Molecular Dynamics (MD) simulation can be used to investigate the properties of the atomic system...

Motivated by our recent investigation of spin–orbit mixing in the simplest singlet carbene, HCF, we report Density Functional Theory (DFT) calculations of the isotropic and anisotropic hyperfine coupling constants (HFCCs) of HCF ð ~ a3A00 Þ and other important triplet carbenes and biradicals. We conducted extensive DFT calculations on the prototypical triplet carbene, CH2, and compare our resul...

The excellent results of dispersion-corrected density functional theory (DFT-D) calculations for static systems have been well established over the past decade. The introduction of dynamics into DFT-D calculations is a target, especially for the field of molecular NMR crystallography. Four (13) C ss-NMR calibration compounds are investigated by single-crystal X-ray diffraction, molecular dynami...

Electronic structure calculations are now indispensible for understanding chemical phenomena. Density functional theory (DFT), which is simple, conceptual, and applicable to large systems, has emerged as a powerful computational tool to tackle molecular electronic structures. DFT efficiently calculates electronic structure with high accuracy, and its algorithm is suitable for parallel computing...

Catalysis plays a fundamental role in the establishment of sustainable chemical technologies that are efficient terms energy and atoms [...]