Contracted Gaussian basis sets of triple zeta valence (TZV) quality are presented for Li to Kr. The TZV bases are characterized by typically including a single contraction to describe inner shells and three basis functions for valence shells. All parameters—orbital exponents and contraction coefficients—have been determined by minimization of atomic self‐consistent field ground state energies. Advantages and necessary modifications of TZV basis sets are discussed for simple test calculations of molecular energies and nuclear magnetic resonance (NMR) chemical shieldings in treatments with and without inclusion of electron correlation.

Fully optimized contracted Gaussian basis sets of triple zeta valence quality for atoms Li to Kr

Li-ion battery materials: present and future

Photoinduced reactivity of titanium dioxide

Since the discovery of mechanically exfoliated graphene in 2004, research on ultrathin two-dimensional (2D) nanomaterials has grown exponentially in the fields of condensed matter physics, material science, chemistry, and nanotechnology. Highlighting their compelling physical, chemical, electronic, and optical properties, as well as their various potential applications, in this Review, we summarize the state-of-art progress on the ultrathin 2D nanomaterials with a particular emphasis on their recent advances. First, we introduce the unique advances on ultrathin 2D nanomaterials, followed by the description of their composition and crystal structures. The assortments of their synthetic methods are then summarized, including insights on their advantages and limitations, alongside some recommendations on suitable characterization techniques. We also discuss in detail the utilization of these ultrathin 2D nanomaterials for wide ranges of potential applications among the electronics/optoelectronics, electrocat...

Recent Advances in Ultrathin Two-Dimensional Nanomaterials

A potential function is presented that can be used to model both chemical reactions and intermolecular interactions in condensed-phase hydrocarbon systems such as liquids, graphite, and polymers. This potential is derived from a well-known dissociable hydrocarbon force field, the reactive empirical bond-order potential. The extensions include an adaptive treatment of the nonbonded and dihedral-angle interactions, which still allows for covalent bonding interactions. Torsional potentials are introduced via a novel interaction potential that does not require a fixed hybridization state. The resulting model is intended as a first step towards a transferable, empirical potential capable of simulating chemical reactions in a variety of environments. The current implementation has been validated against structural and energetic properties of both gaseous and liquid hydrocarbons, and is expected to prove useful in simulations of hydrocarbon liquids, thin films, and other saturated hydrocarbon systems.

https://www.usna.edu/Users/chemistry/jah/_files/Papers/AIREBO_JCPversion.pdf

A reactive potential for hydrocarbons with intermolecular interactions

Origin of the elements, isotopes and atomic weights Chemical periodicity and the periodic table Hydrogen Lithium, sodium, potassium, rubidium, caesium and francium Beryllium, magnesium, calcium, strontium, barium and radium Boron Aluminium, gallium, indium and thallium Carbon Silicon Germanium, tin and lead Nitrogen Phosphorus Arsenic, antimony and bismuth Oxygen Sulfur Selenium, tellurium and polonium The halogens: fluorine, chlorine, bromine, iodine and astatine The noble gases: helium, neon, argon, krypton, xenon, and radon Coordination and organometallic compounds Scandium, yttrium, lanthanum and actinium Titanium, zirconium and hafnium Vanadium, niobium and tantalum Chromium, molybdenum and tungsten Manganese, technetium and rhenium Iron, ruthenium and osmium Cobalt, rhodium and iridium Nickel, palladium, and platinum Copper, silver and gold Zinc, cadmium and mercury The lanthanide elements The actinideand transactinide elements (Z=90-112).

Norman Neill Greenwood

Papers

Chemistry of the elements

Ionic crystals, lattice defects and nonstoichiometry

Spectroscopic Properties of Inorganic and Organometallic Compounds