Bibliography 104 Sample Clauses

Bibliography 104. Chapter 5: In silico prediction and thermodynamic study of novel mono-nuclear water oxidation catalysts 107 5.1 Introduction 109 5.2 Methodology and computational details 113 5.3 Results and discussion 118 5.3.1. Influence of the aromatic ligand 120 5.3.2. Influence of the metallic center 123 5.4 Conclusions 126 5.5 Bibliography 129 Chapter 6: General Discussion and Outlook 133 Summaries 137 Curriculum Vitae 153 List of Publications 155 Nawoord 157 ADF Amsterdam Density Functional program AIMD Ab-initio molecular dynamics B3LYP Becke 3-Parameter, ▇▇▇-▇▇▇▇-▇▇▇▇ exchange-correlation functional ▇▇▇▇ ▇▇▇▇▇-▇▇▇-▇▇▇▇-▇▇▇▇ exchange-correlation functional BOMD Born-▇▇▇▇▇▇▇▇▇▇▇ Molecular Dynamics CHARMM Chemistry at HARvard Molecular Mechanics force field CMD Constrained molecular dynamics Cp Cyclopentadienyl Cp* Pentamethylcyclopentadienyl CP2K Open Source Molecular Dynamics software package CPMD Car-▇▇▇▇▇▇▇▇▇▇ Molecular Dynamics CV Collective Variable DFT Density functional theory DZVP Double Zeta Valence Plus basis set with one set of Polarization functions EXAFS Extended X-ray absorption fine structure FES Free-energy surface GGA Generalized Gradient Approximation GPW Gaussian and plane waves method GTH ▇▇▇▇▇▇▇▇▇-▇▇▇▇▇-▇▇▇▇▇▇ pseudopotential GTO Gaussian type orbitals KS ▇▇▇▇-Sham LDA Local Density Approximation MD Molecular Dynamics MM Molecular Mechanics MTD Metadynamics OEC Oxygen evolving complex OPBE ▇▇▇▇▇▇-▇▇▇▇▇-Ernzerhof exchange-correlation functional PBC Periodic Boundary Conditions PCET Proton-Coupled Electron Transfer PSII Photosystem II PWs Plane Waves QM Quantum Mechanics QM/MM Quantum Mechanics/Molecular Mechanics QS QuickStep TZP Triple-Zeta basis set with one set of Polarization functions TZVP Triple Zeta Valence Plus basis set with one set of Polarization functions WOR Water oxidation reaction  Operator A χ , χs Response function χμ Basis set function χp Primitive basis function Δ Laplacian ∇ Nabla ε0 Permittivity of vacuum Exc Exchange-correlation funcional Ĥ Hamiltonian Ψ Wavefunction of a system φ ▇▇▇▇-Sham orbital ρ Electron density ri Position of electron i rij Distance between electrons i and j RI Position of nucleus I RIJ Distance between nuclei I and J • ••