… Ab initio quantum-chemical calculations with inclusion of electron correlation significantly
contributed to our understanding of molecular interactions of DNA and RNA bases. Some of …

… on this topic, giving a flavor of current research. Attempting to fill this void, the … quantum
chemical studies on molecular clusters. Given the vast amount of available literature on molecular …

Quantum chemical studies of molecules incorporating a … Quantum chemical studies of molecules
incorporating a Cu 2 … have been presented in the chemical literature, for the purpose of …

… electronic and spintronic properties of π-molecular systems that are important for controlling
… molecular interactions, the inability of DFT to accurately represent dispersion interactions …

… of chemical phenomena in many ways. Perhaps it is within the field of intermolecular
interactions that quantum chemical … governing the behavior of molecular systems. Two different …

… Spurred on by the recent detection of complex organic molecules and by the search for …
can support experimental studies using oxirane as a test case. Starting from molecular structure, …

… ” to visualize molecular shape and quantify steric demands. Quantum chemical calculations,
once a mere novelty, continue to play an ever increasing role in chemical research and …

… At present there may be a limited number of experimental techniques available to provide
information on molecular interaction occurring in the interfacial environment, which means a …

… of them, in the last 10 years quantum chemical methods have shown to be an extremely
powerful … Here, we review the current state of the art of quantum chemical approaches for the …

… In this study, molecular simulation studies were performed to … interactions between these
molecules and iron surface. In essence molecular mechanics has been coupled with molecular …