Ching Yeh Lin

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Advances in theory and algorithms for electronic structure calculations must be incorporated into program packages to enable them to become routinely used by the broader chemical community. This work reviews advances made over the past five years or so that constitute the major improvements contained in a new release of the Q-Chem quantum chemistry package,(More)
Internet of things (IoT) is driving the big data revolution in smart cities. In order to make informed, accurate and real-time decisions, smart cities have to invest in powerful computing infrastructure with the minimal total cost of ownership. Smart city infrastructure will need to process data from various scientific and engineering domains like weather(More)
We present a new systematic algorithm, energy-directed tree search (EDTS), for exploring the conformational space of molecules. The algorithm has been designed to reliably locate the global minimum (or, in the worst case, a structure within 4 kJ mol(-1) of this species) at a fraction of the cost of a full conformational search, and in this way extend the(More)
Advances in theory and algorithms for electronic structure calculations must be incorporated into program packages to enable them to become routinely used by the broader chemical community. This work reviews advances made over the past five years or so that constitute the major improvements contained in a new release of the Q-Chem quantum chemistry package,(More)
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