Structure and Reactivity
************************

* Transition state search and characterization of a Ziegler Natta
  Catalyst

* Lattice Optimization and Phonons

* Automated reaction pathway discovery for hydrohalogenation

* Cluster Growth: Cobalt Clusters

* PES Exploration: Water dissociation on an oxide surface

* Adsorption Site Study on Pt(111)

* Oxidation of water on a Pt(111) surface

* Nudged Elastic Band (NEB)

* Defect formation energy

* Proton affinities with DFTB3

* Accurate XC functionals

* Basis set superposition error (BSSE)

* Tips and Tricks for Transition State Searches for Click Reactions

* Machine Learning Thermochemistry

* M3GNet: Universal ML Potential

* QM/MM: Inorganic linker in organic framework

* Crystals and Surfaces

* Solvation beyond continuum solvation models: 3D-RISM

* Gibbs Free Energy in Heterogeneous Catalysis

Transition state search and characterization of a Ziegler Natta
Catalyst[image]

**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[image]

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

Automated reaction pathway discovery for hydrohalogenation[image]

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

Cluster Growth: Cobalt Clusters[image]

**Keywords:** ReaxFF, cluster growth, binding sites

PES Exploration: Water dissociation on an oxide surface[image]

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

Adsorption Site Study on Pt(111)[image]

**Keywords:** ReaxFF, surface adsorption, binding sites

Oxidation of water on a Pt(111) surface[image]

**Keywords:** BAND, ADF, oxidation potential, electrochemistry

Nudged Elastic Band (NEB)[image]

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

Defect formation energy[image]

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

Proton affinities with DFTB3[image]

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

Accurate XC functionals[image]

**Keywords:** ADF, XC functionals, r2SCAN-3c, sigma-functional, double
hybrids, basis set, reaction barrier

Basis set superposition error (BSSE)[image]

**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[image]

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

Machine Learning Thermochemistry[image]

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

M3GNet: Universal ML Potential[image]

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

QM/MM: Inorganic linker in organic framework[image]

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

Crystals and Surfaces[image]

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

Solvation beyond continuum solvation models: 3D-RISM[image]

**Keywords:** solvation, RISM

Gibbs Free Energy in Heterogeneous Catalysis[image]

**Keywords:** ReaxFF, Adsorbates, Surface Science, Phonons,
Thermodynamics
