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, (2) interpretation of experimental spectra, (3) development of semi-empirical methods, (4) studies of reactivity indices, (5) computational electrochemistry, and (6) chemical informatics. The explosion
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. This computational approach, incorporating quantum mechanics, can help materials research by a) directly simulating and interpreting experiments, b) establishing relationships between material structure and properties
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will be complemented by computer model simulations using available capabilities based on methods such as density functional theory (DFT). [3] [1] J. Ilavsky, F. Zhang, R.N. Andrews, I. Kuzmenko, P.R
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breath. The surrogate will then be used to apply on-line PTR-MS to the detection of model drug compounds in a simulated field environment. Experiments could also explore the effects of variables like