OUTLINES OF THEORETICAL CHEMISTRY

By ANTHONY LEE

Contents 1. GRASP: The Future? 1 2. LFDFT—A Practical Tool for Coordination Chemistry 18 3. Analysis of Influencing Factors in Quantum Chemistry Simulation Based on VQE Algorithm 29 4. Theoretical Study of the Effects of Different Coordination Atoms (O/S/N) on Crystal Structure, Stability, and Protein/DNA Binding of Ni(II) Complexes with Pyridoxal- Semi, Thiosemi, and Isothiosemicarbazone Ligand Systems 44 5. Geometric Structure of Genomes Across the Tree of Life: Toward a Geometric Theory of Sequence Structu re 62 6. Methane Production fromH2 + CO2 Reaction: An OpenMolecular Science Case for Computational and Experimental Studies 103