Structure and Reactivity¶

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

Diamond Lattice Optimization and Phonons

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

Automated reaction pathway discovery for hydrohalogenation

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

Cluster Growth: Cobalt Clusters

Keywords: ReaxFF, cluster growth, binding sites

PES Exploration: Water dissociation on an oxide surface

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

Reaction path and TS search using NEB

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

Proton affinities with DFTB3

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

Basis set superposition error (BSSE)

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

Tips and Tricks for Transition State Searches for Click Reactions

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

ANI-1ccx Thermochemistry

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

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

Crystals and Surfaces

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