One of the major focuses of solid-state chemistry is properties-structure relation. Geometrical frustration is an intriguing structural property which can lead to various quantum phenomena. On one hand, geometrical frustration suppresses long-range magnetic ordering in systems with localized magnetic moments and leads to exotic quantum states, such as quantum spin liquid.

Structurally complex charge-balanced polar intermetallic compounds, such as Zintl pnictides (i.e., those containing Group 15 elements) and heteroanionic pnictide oxides, are promising candidates for advancing thermoelectric technology.

Local pair natural orbital coupled-cluster methods have seen much success recently, allowing for the application of “chemically accurate” approaches such as CCSD(T) to significantly larger systems. Notably, the DLPNO-CCSD(T) approach of Professor Frank Neese and coworkers has been utilized to run computations on whole proteins such as crambin (636 atoms) and insulin (789 atoms). At the CCSD(T) level of theory, local approximations have errors which are controllable to within 0.25 kcal/mol through tight parameters.

Precision bioconjugation techniques are essential for constructing well-defined protein-based therapeutics such as antibody-drug conjugates (ADCs). Among native amino acids, cysteine is particularly attractive for site-selective modification due to its high nucleophilicity and low natural abundance. However, most proteins contain multiple free cysteines, making it challenging to target specific residues without affecting protein structure or function.