Table 2 Topics within the DFT literature as defined by carefully selected index terms
From: Evolution of DFT studies in view of a scientometric perspective
Topic | Index terms |
|---|---|
Structure | Molecular structure; Bond length; Bond angle; Crystal structure; Surface; Aromaticity; Antiaromaticity; QSPR (quantitative structure–property relationship); Ring current (molecular); Transition state structure; Lattice parameters; Conformation; Structure–activity relationship; Protein conformation; Peptides; Molecular topology; Solvent polarity effect; Steric effects; Substituent effects; Tautomers; Dissociation; Crystal orientation |
Energy | Excited state; Ground state; Excited vibrational state; Molecular rotation; Vibrational energy; Vibrational frequency; Molecular vibration; Rotational transition; Adsorption; Binding energy; Energy level; Total energy; Zero point energy |
Spectroscopy | IR spectra; Fluorescence; Absorption; Chromophore; Photoelectron spectra; NMR; Nuclear magnetic resonance; Nuclear shielding; NICS; Nucleus-independent chemical shifts; Spin-rotation coupling; Spin–spin coupling; Hyperfine coupling; Hyperfine splitting; Microwave spectra |
Electronic properties | Electronic properties; Charge Transfer; Electric field gradient; Quadrupole coupling; Quadrupole moment; Dipole moment; Hyper polarizability; Hyperpolarizability; Polarizability; Optical hyperpolarizability; Third-order nonlinear optical properties; Electronic structure; Hardness (electronic structure); Softness (electronic structure) |
Thermodynamics | Heat capacity; Free energy function; Adsorption; Enthalpy; Entropy; Free energy |
Chemical bond | Bond; Noncovalent bond; Covalent bond; Ionic bond; Electron affinity; Bond order; Hydrogen bond |
Reactions | Reactions; Reaction mechanism; Reduction; Reduction catalysts; Addition reaction; Rearrangement; Isomerization; Reaction mechanism; Conformational transition; Hydrothermal reaction; Thermal decomposition; Substitution reaction; Potential energy surface; Tautomerization; Activation energy; Proton transfer; Potential barrier |
Relativity | Relativity; ZORA; Zeroth-order regular approximation; Spin–orbit coupling; Two-component; Four-component; Relativistic |
Magnetism | Antiferromagnetic exchange; Antiferromagnetic materials; Antiferromagnetic; Anti-ferromagnetic; Ferromagnetic; Magnetic susceptibility |