往期文章
Electronic band structure from first-principles Green“s function approach: theory and implementations
Calculations of ionization energies and electron affinities for atoms and molecules: A comparative study with different methods
Computational study of topological effects on intramolecular electron transfer in mixed-valence compounds
Theoretical study on the hydration of hydrogen peroxide in terms of ab initio method and atom-bond electronegativity equalization method fused into molecular mechanics
A study of chemical reactions in coarse-grained simulations
Self-consistent field theory and its applications in polymer systems
Preparation of polymer nanoparticles, and the effect of nanoconfinement on glass transition, structural relaxation and crystallization
Surface-enhanced Raman scattering (SERS) based on surface plasmon resonance coupling techniques
ZnO nanorod arrays:Dependence of morphology upon ammonia
Molecular structure and vibrational spectra of phenobaraitone by density functional theory and ab initio hartree-Fock calculations
