Vibrational spectroscopy has continued use as a powerful tool to characterize ionic liquids
since the literature on room temperature molten salts experienced the rapid increase in …

Metal ions play significant roles in numerous fields including chemistry, geochemistry,
biochemistry, and materials science. With computational tools increasingly becoming …

The Molecular Mechanics/Poisson− Boltzmann Surface Area (MM/PBSA) and the Molecular
Mechanics/Generalized Born Surface Area (MM/GBSA) methods calculate binding free …

We investigate the influence of zeolite pore size and shape selectivity on the conversion of
glucose to aromatics. Zeolites having a variety of pore size and shape (small pore ZK-5 …

We present a new local density functional, called M06-L, for main-group and transition
element thermochemistry, thermochemical kinetics, and noncovalent interactions. The …

The electronic Ligand Builder and Optimization Workbench (eLBOW) is a program module
of the PHENIX suite of computational crystallographic software. It is designed to be a flexible …

The density functional theory method (M05-2X/6-31G (d)) was used to investigate reaction
mechanisms for deoxygenation of graphene oxides (GOs) with hydrazine or heat treatment …

Color tuning and switching of the solid-state luminescence of organic materials are attractive
subjects for both the fundamental research and practical applications such as optical …

The Gaussian-4 theory (G4 theory) for the calculation of energies of compounds containing
first-(Li–F), second-(Na–Cl), and third-row main group (K, Ca, and Ga–Kr) atoms is …

National user facilities such as the NIST Center for Neutron Research (NCNR) require a
significant base of software to treat the data produced by their specialized measurement …