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)

Defect formation energy

Keywords: BAND, QE, Defect formation energy, Charged defects, Semiconductors

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

Solvation beyond continuum solvation models: 3D-RISM

Keywords: solvation, RISM