Metal borides are a type of high-performance materials with various stoichiometries that are known for their properties such as high thermal and oxidative stability, mechanical strength and notably high melting points (above 2000 °C). These unique features, however, are also what make the borides challenging to process for industrial applications where often thin films for coatings are required.

Abstract: Monte Carlo methods have been used in quantum chemistry for decades to obtain high-accuracy solutions to the electronic Schrodinger equation. These stochastic methods are useful due to their arbitrary accuracy and ease of implementation compared to deterministic methods. The recently-developed full configuration interaction quantum Monte Carlo (FCIQMC) method [Nature, 2013, 493 (7432), 365–370] is perhaps the most promising of these methods to date due to its ability to avoid the pitfalls inherent in its predecessors.

Since their development in the 1960s, lasers have been used in a myriad of ways to study and influence chemical reactions. In this talk, three topics will be addressed: photodissociation, metallized polymers, and large-cluster reactivity. The role of the laser in probing and altering reaction timescales will be examined.

Currently, energy generation is one of the major global concerns for sustainable development.

Abstract: Fragment embedding divides the description of a system into smaller and more cost-friendly pieces for computation. For systems with strong correlation, the challenge is to properly describe the entanglement effect of the environment on the embedded fragment. The recently developed Bootstrap Embedding [JCTC, 15, 4497 (2019)] uses overlapping fragments to improve fragment description at the edges,  and will be reviewed in this talk. 

Automatic Differentiation (AD) is a general method for obtaining derivatives of arbitrarily complex functions in computer programs. Naturally, such a tool would seem invaluable to computational chemistry applications. Some current developments and limitations of applying AD to quantum chemistry techniques presented in the literature are discussed. 

Atmospheric aerosols absorb and scatter solar radiation, thereby altering the flux of solar energy reaching Earth. Quantifying the aerosol-radiation interaction is difficult and the effect of aerosols on the propagation of sunlight through the atmosphere is poorly characterized. Accurate, precise observations of aerosol absorption and scattering are necessary to improve radiative transfer models.

Urea is an essential substance in biological species and the environment. It acts as an direction indicator for abnormal conditions of body and participates in the environmental system as a fertilizer which can penetrate into soil1. A molecularly imprinted polymer (MIP) electrochemical sensor was developed for the detection of urea with a high linear sensitivity, lower detection limit, and good selectivity2. Electrochemical, such as cyclic voltammetry (CV), were utilized to calibrate and improve the sensor.