Titlebook: Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile; In Honor of William Sadasivan Shankar,Richar

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Pictures are Crucial: Intuition, Electronic Structure, and Reactions in Materials Chemistryistry research programs I have participated in. I learned these ideas from Bill Goddard early on in my scientific education, and they have been constant intellectual companions. An intuition about how electronic structures change as atoms move is a great boon to a synthesis chemist when designing an

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Prediction of Heats of Formation of Polycyclic Saturated Hydrocarbons Using the XYG3 Double Hybrid Flthough important in evaluating their performance as hydrocarbon propellants, remain a great challenge in computational chemistry. In this study, we have examined the reliability of the XYG3 type of doubly hybrid functionals for such a purpose. In comparison with the results from B3LYP, MP2 and the

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Quantum-Based Molecular Dynamics Simulations with Applications to Industrial Problemsular dynamics simulations. This particular combination of methods provides a very powerful and unified framework to next-generation quantum molecular dynamics simulations that can be applied to problems of industrial interest.

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How Computational Chemistry Has Launched Me Hypersonically Towards Microgravity Researchuring, to water oil extraction and personalized medicine on Earth and in space. It then expands into previously uncharted areas such as hypersonic reentry, thermal protection materials and space manufacturing to transform the engineering status quo and connect these disciplines into an innovation pi

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The Use of Piracy in Malayan Waters, dynamic simulations. The method calculates the entropy based on the vibrational density of state (DOS), which is considered to be the superposition of contributions from a gas-like and a solid-like component. A fluidicity parameter is used to determine the fraction of the gas-like component, which

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