TSchinke V,Ziegler T.Gradient correction to the Hartree-Fock-Slater exchange and their influence on bond-energy calculations. Theor Chom Acta . 1991Gradient corrections to the Hartree-Fock-Slater exchange and their influence on bond energy calculations[J] . Vincenzo Tschinke,Tom Ziegler.Theoretica ...
89 (2006)2262 for a series of fixed values of the X···H···X angle, with all other geometric parameters being optimized (UB3-LYP/6-31G(d)), followed by single-point G3(MP2)-RAD energy calculations. The calculated geometries are displayed in Fig. 3, while the varia- tions in...
Z.L. acknowledges support for the RCF experiments, TEA and LCA calculations from the National Natural Science Foundation of China (grant no. 52206236), the Natural Science Foundation of Jiangsu Province (grant no. BK20220837) and the Fundamental Research Funds for the Central Universities (...
Ab Initio Calculations of the Relative Resonance Stabilization Energies of Allyl and Benzyl Radicals David A. Hrovat and Weston Thatcher Borden The Journal of Physical Chemistry1994,98(41), 10460-10464 DOI:1021/j100092a014 The stabilization energy of a vinyl group (in the allyl radical) and a ...
orbital calculationspotential energy functionswater/ chemical bond modelingenergy-driven orbital localizationThis article concerns the embedding in covalent materials problem in general and the construction of one-electron pseudoatoms to substitute the parts of a molecule connected with a chemical bond in ...
The theoretical calculations are very interesting, but calculated BDEs are not included in this book. 1.3 Why we need reliable BDEs The BDE measurements of organic compounds started in the 1930s. Szwarc first summa- rized many experimental BDEs in organic compounds (1950SZW). The earlier ...
’s lab partly under his supervision. S.T. and J.J.G. conducted the NMR experiments and analysed the data. Q.S. helped to prepare the NMR samples. S.K. and W.A.G. planned the AIMD calculations. N.M. and S.A.L. performed the DFT calculations and contributed to the writing of ...
Based on density functional theory (DFT) calculations, they have shown that the most stable conformers of the tetrabenzo[7]circulene are two enantiomers with C2 symmetry with a twisted-saddle shape close to the C2 symmetry. Download: Download high-res image (153KB) Download: Download full-...
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. Rev. B 54, 11169–11186 (1996). CAS Google Scholar Kresse, G. & Furthmüller, J. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis...
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comput. Mater. Sci. 6, 15–50 (1996). CAS Google Scholar Kresse, G. & Hafner, J. Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in ...