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Reproducibility in density functional theory calculations of solids

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Reproducibility in density functional theory calculations of solids

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The Charge Transfer Problem in Density Functional Theory Calculations of Aqueously Solvated Molecules

Integrated computational approaches for spectroscopic studies of molecular systems in the gas phase and in solution: pyrimidine as a test case

Structure and dynamics of liquid water from ab initio molecular dynamics - Comparison of BLYP, PBE and revPBE density functionals with and without van der Waals corrections

Electrochemical Windows of Room-Temperature Ionic Liquids from Molecular Dynamics and Density Functional Theory Calculations

Dispersion-Corrected Energy Decomposition Analysis for Intermolecular Interactions Based on the BLW and dDXDM Methods

Koopmans' condition for density-functional theory

Multicenter density functionals: revised expression of the standard approximations of exchange-correlation functional

Development of a non-adiabatic ab initio molecular dynamics method and its application to photodynamical processes

Structural and electronic properties of an abrupt 4H-SiC(0001)/SiO2 interface model: Classical molecular dynamics simulations and density functional calculations

First-principles codes for computational crystallography in the Quantum-ESPRESSO package