Ching Yeh Lin

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This article discusses and compares various methods for defining and measuring radical stability, including the familiar radical stabilization energy (RSE), along with some lesser-known alternatives based on corrected carbon-carbon bond energies, and more direct measures of the extent of radical delocalisation. As part of this work, a large set of R-H,(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)
Single-trait and multitrait (2-, 3-, 4-, and 5-trait) restricted maximum likelihood methods were applied to the same set of data with complete information on all traits. Results suggest that parameter estimates from a data set vary depending upon the type of analysis (single- or multitrait model) and upon the other traits included in multitrait analysis.(More)
Competitive kinetic experiments utilising free radical carbonylation chemistry provide a first estimate for the rate constant for 6-endo cyclization of the 6-aza-7-ethyl-5-hexenoyl radical of (4.8 +/- 2.4) x 10(6) s(-1) at 90 degrees C in benzene, in good agreement with ONIOM-G3(MP2)-CC+COSMO-RS calculations (6.8 x 10(6) s(-1)).
The eigenvectors of the additive genetic random regression covariance (K) matrix contribute differentially to different parts of the lactation curve in response to genetic selection. It is, therefore, important to examine the genetic response patterns from the individual eigenvectors of the matrix K for the modification of the shape of the lactation curve.(More)
The purpose of this study was to investigate the relationships of the eigenvectors of the additive genetic random regression coefficient matrix (K) to selection responses and to determine how many eigenvectors are necessary in the breeding goal to explain the variation. The construction of various eigenvector indexes was based on the K matrix estimated from(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)
Accurate G3(MP2)-RAD calculations are used to predict 264 R-H, R-CH3, R-Cl and R-R bond dissociation energies for a wide-ranging test set of carbon and non-carbon centred R˙ radicals. The data are used to calculate a set of inherent and transferrable radical stabilization energies, denoted RSEEt, which ranks the inherent stability of the 66 radicals studied(More)
Standard reduction potentials, SRPs, of the halogen atoms have been calculated in water on the basis of an appropriate thermochemical cycle. Using the best up-to-date thermodynamic data available in the literature, we have calculated E(o)(X•/X-) values of 3.66, 2.59, 2.04, and 1.37 V vs SHE for F•, Cl•, Br•, and I•, respectively. Additionally, we have(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)