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

PES scan, transition state search and Intrinsic Reaction Coordinate

Keywords: DFTB, tautomerization reaction, Transition State, Intrinsic Reaction Coordinate (IRC), Potential Energy Surface (PES), frequencies

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

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