Global ETD Search
Search theses and dissertations gathered from participating repositories worldwide. Every result links back to the library that holds it. No account is needed.
Results
Showing 1 to 3 of 3 for “"pm7"”.
-
Quantum Chemical Studies for the Engineering of Metal Organic Materials
… quantum mechanical calculations with the PM7 Hamiltonian and, Density Functional Theory (DFT) to predict the geometry and electronic structure of the ground state, and Time Dependent DFT (TD-DFT) to predict the excited states and the optical properties. The molecular absorption capacity of …
-
INTEGRATION OF QUANTUM-MECHANICAL AND MOLECULAR DOCKING APPROACHES IN GLOBAL METHODS FOR METABOLISM PREDICTION OF XENOBIOTICS
… descriptors calculated with MOPAC (PM7 Hamiltonian). Here, as a ligand-based approach, both methods have been extended using stereo-electronic descriptors calculated with density functional theory (DFT) to assess whether the use of features at a higher level of theory improves the …
-
Diffusion of light adsorbates on transition metal surfaces
… jump rate has an activation energy $E_{A}=292\pm7\,$meV in the temperature range $550\,\textrm{K}\leq T \leq 1300\,$K. Oxygen diffusion is significantly slower. By comparison of literature data with the new HeSE results, the activation energy for oxygen diffusion at low coverage is estimated as …