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


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


Adsorption Site Study on Pt(111)

Keywords: ReaxFF, surface adsorption, binding sites


Oxidation of water on a Pt(111) surface

keywords: BAND, ADF, oxidation potential, electrochemistry


Nudged Elastic Band (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)


Machine Learning Thermochemistry

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


M3GNet: Universal ML Potential

Keywords: Machine learning potential, m3gnet, cohesive energy, D3 dispersion engine addon


QM/MM: Inorganic linker in organic framework

Keywords: QM/MM, QM/QM’, DFT/DFTB mechanical embedding, hybrid engine, covalent organic framework


Crystals and Surfaces

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