Repositorios 7

Quantum chemistry Molecular dynamics 20 Molecules 18 Quantum chemical calculations 18 Quantum theory 18 Hydrogen bonds 16 Chemical bonds 12 Dynamics 12 Hydrogen 12 Solvents 12 Configuration interactions 10 Density functional theory 10 Ground state 10 Ions 10 Molecular dynamics simulations 10 article 10 Crystal structure 8 Electronic structure 8 Models, Molecular 8 Numerical methods 8 Potential energy 8 Wave functions 8 X ray diffraction 8 chemical structure 8 Calculations 6 Computational costs 6 Conformations 6 Excited states 6 Heat transfer 6 Ionization of liquids 6