The Inorganic Crystal Structure Database (ICSD) is the world's largest database of fully
evaluated and published crystal structure data, mostly obtained from experimental results …

With the growth of computational resources, the scope of electronic structure simulations has
increased greatly. Artificial intelligence and robust data analysis hold the promise to …

The B3LYP method augmented with a damped empirical dispersion term (− f (R) C6/R6) is
shown to yield structures and cohesive energies, for a representative set of molecular …

Single molecule reactions have been studied between nickel oxyhydroxide, urea, and the
hydroxide ion to understand the process of urea dissociation into ammonia, isocyanic acid …

Hybrid density functional theory (DFT) remains intractable for large periodic systems due to
the demanding computational cost of exact exchange. We apply the tensor hypercontraction …

The performance of eleven DFT functionals in describing the equilibrium structure and the
vibrational spectra at the Γ point of pyrope (Mg3Al2Si3O12), forsterite (α‐Mg2SiO4), α …

We describe an improved force field parameter set for the generalized AMBER force field
(GAFF) for urea. Quantum chemical computations were used to obtain geometrical and …

An ab initio quantum-mechanical theoretical framework is presented to compute the thermal
properties of molecular crystals. The present strategy combines dispersion-corrected density …

The structure, IR harmonic frequencies and intensities of normal vibrations of 20 molecular
crystals with the X–Cl··· Cl–X contacts of different types, where X= C, Cl, and F and the Cl …

Crystal structure prediction methods are prone to overestimate the number of potential
polymorphs of organic molecules. In this work, we aim to reduce the overprediction by …