Structure and Reactivity

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Transition state search and characterization of a Ziegler Natta Catalyst

Keywords: DFTB, ADF, MOPAC, Transition State Search, Potential Energy Surface Scan (PES scan), Geometry optimization, initial Hessian, Kinetics, Statistical Thermal Analysis, Free Energy

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Diamond Lattice Optimization and Phonons

Keywords: DFTB, periodic systems, lattice optimization, band structure, phonon dispersion, thermodynamics

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Automated reaction pathway discovery for hydrohalogenation

Keywords: DFTB, reaction pathway discovery, Transition State, Potential Energy Surface (PES)

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Cluster Growth: Cobalt Clusters

Keywords: ReaxFF, cluster growth, binding sites

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PES Exploration: Water dissociation on an oxide surface

Keywords: ReaxFF, basin hopping, process search, transition states, barriers, adsorption

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Reaction path and TS search using NEB

Keywords: DFTB, climbing-image Nudged Elastic Band (NEB), Transition State, reaction barrier, python scripting (PLAMS)

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Proton affinities with DFTB3

Keywords: DFTB, proton affinity, geometry optimization, acetate,

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Basis set superposition error (BSSE)

Keywords: ADF, Basis set, Ghost atoms, atomic fragments, molecular fragments, double hybrids, regions, counterpoise correction

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Tips and Tricks for Transition State Searches for Click Reactions

Keywords: Transition State Search, Nudged Elastic Band (NEB)

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ANI-1ccx Thermochemistry

Keywords: Machine learning potential, neural network ensemble, reaction energy

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Microkinetics: Calculating CO Oxidation

Keywords: Microkinetics, MKMCXX, reaction rates, selectivity, reaction orders, apparent activation energies, rate control, homogeneous and heterogeneous reactions, temperature programmed desorption, isotopic switches

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Crystals and Surfaces

Keywords: k-space sampling, lattice optimization, surface energy, adsorption, adsorbate, substrate