Since the advent of the first computers, chemists have been at the forefront of using
computers to understand and solve complex chemical problems. As the hardware and …

Specialized computational chemistry packages have permanently reshaped the landscape
of chemical and materials science by providing tools to support and guide experimental …

The hydroxypyridinone ligand 3, 4, 3-LI (1, 2-HOPO) is a promising agent for biological
decorporation of radionuclides, and allows spectroscopic detection of many lanthanide (Ln) …

Here we describe a simple method to estimate the inner-sphere hydration state of the Mn (II)
ion in coordination complexes and metalloproteins. The line width of bulk H217O is …

We present a theory for ion pair dissociation and association, motivated by the concepts of
Marcus theory of electron transfer. Despite the extensive research on ion-pairing in many …

We present a study of a dilute solution (1 M) of NaCl in water, carried out using ab initio
molecular dynamics with semilocal and hybrid functionals. We showed that the structural …

Individual lanthanide elements have physical/electronic/magnetic properties that make each
useful for specific applications. Several of the lanthanides cations (Ln3+) naturally occur …

A synergic approach combining molecular dynamics (MD) simulations and X-ray absorption
spectroscopy (XAS) has been used to investigate diluted (0.1 M) aqueous solutions of two …

A detailed description of modern plane-wave density functional theory (DFT) methods and
software (contained in the NWChem package) is described that allows for both geometry …

Car–Parrinello molecular dynamics (CPMD) simulations have been used to examine the
hydration structures, coordination energetics, and the first hydrolysis constants of Pu3+ …