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The Laboratory has made substantial efforts to build up independent new research methodologies and systems in experimental and theoretical studies in the areas of catalysis electrochemistry, theorectional chemistry, and structural chemistry. The Laboratory has made the following important achievements during recent years. These achievements include:

(1) Bifucntional catalysts for the conversion of syngas to gasoline, diesel and lower olefins with outstanding selectivities that break the Anderson-Schulz-Flory distribution have been developed with the reaction coupling concept. Highly efficient Cu-based catalysts have been designed and fabricated for hydrogenation of dimethyl oxlate to ethylene glycol. Deep insights into the mechanisms of syngas and lower alkane conversions on catalyst surfaces have been gained through model catalyst and in situ characterization studies. New catalytic systems for selective oxidation or oxdative dehydrogenation of lower alkanes have been developed. New catalytic systems for direct transformations of cellulose and related platform molecules into important oxygenates such as lactic acid and adipic acid have been developed.

(2) Shell-isolated nanoparticle-enhanced Raman spectroscopy has been developed, which stimulates surface Raman spectroscopy into a general surface analytical tool. Fishing-mode and electrochemical tip-enhanced Raman spectroscopies have been developed to provide molecular level information for electrochemistry and molecular electronics with a nanometer resolution. Electrochemcial methods have been developed to fabricate metal nanocrystal with controlled surface structures, and high-index facet exposed nanocrystal catalysts with significantly improved catalytic activity have been fabricated.

(3) The methods for shape-controllable synthesis through smaller molecules have been developed to modulate the surface structures and performances of various nanocrystals. To regulate the surface structures of nanocrystals with high-index facets of high surface energy, a supersaturation-dependent strategy has been proposed as well. A fused-pentagons-involving family of novel fullerenes and aromatic complexes incorporating transition metals have been synthesized. A number of nanoclusters of noble metals, rare-earth metals and their alloys have been synthesized, affording precise structural models for understanding chemical modification as well as relationship between structures and activities on surfaces/interfaces.

(4) In theoretical chemistry, a prototype and marketable ab initio valence bond program, XMVB, has been developed; this is one of the two most widely utilized valence bond calculation packages. A new excited-state electronic structure theory based on TDDFT has been developed and it has been numerally performed in popular Q-Chem software. By developing innovative quantum dynamics methods together with QM/MM techniques and closely collaborating with experiments, challenge problems have been investigated, such as, excited state properties, carrier dynamics in materials and mechanisms of catalytic reactions.