Modeling properties of chemical species and chemical reactions requires usually the
quantum-mechanical level of description. Approximated methods to solve the electronic …

Subsystem density‐functional theory (subsystem DFT) has developed into a powerful
alternative to Kohn–Sham DFT for quantum chemical calculations of complex systems. It …

Current challenge for researchers worldwide is to construct a reliable, efficient, and
affordable medium that can store hydrogen reversibly at ambient temperature and pressure …

In order for fuel cells to become a practical means of supplying power for road vehicles it will
be necessary for a viable method of on-board hydrogen storage to be identified and …

Many methods have been proposed for efficient storage of molecular hydrogen for fuel cell
applications. However, despite intense research efforts, the twin US Department of Energy …

The performance of density functional theory (DFT)(VWN-LDA, PBE-GGA, and B3LYP hybrid
functionals), density-functional-based tight binding (DFTB), and ab initio methods [HF, MP2 …

We report the results of quantum chemistry calculations on H 2 binding by the metal-organic
framework-5 (MOF)-5. Density functional theory calculations were used to calculate the …

The discovery in 2004 that graphene can be produced by micromechanical exfoliation
brought forth a plethora of unique electronic, mechanical, thermal and optical properties of …

Ab initio molecular dynamics in the generalized gradient approximation to density functional
theory and ground-state relaxations are used to study the interaction between molecular …

Handbook of Nanophysics: Functional Nanomaterials illustrates the importance of tailoring
nanomaterials to achieve desired functions in applications. Each peer-reviewed chapter …