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Full-Text Articles in Chemistry
Verwiebe's "3-D" Ice Phase Diagram Reworked, Carl W. David
Verwiebe's "3-D" Ice Phase Diagram Reworked, Carl W. David
Chemistry Education Materials
The two dimensional phase diagrams of the various forms of ice are difficult to read and understand. A ``3D'' versions appearing ~80 years ago helps understanding of the phases and their inter-conversion into other phases.
Benchmarking Ab Initio Computational Methods For The Quantitative Prediction Of Sunlight-Driven Pollutant Degradation In Aquatic Environments, Kasidet Trerayapiwat
Benchmarking Ab Initio Computational Methods For The Quantitative Prediction Of Sunlight-Driven Pollutant Degradation In Aquatic Environments, Kasidet Trerayapiwat
Honors Projects
Understanding the changes in molecular electronic structure following the absorption of light is a fundamental challenge for the goal of predicting photochemical rates and mechanisms. Proposed here is a systematic benchmarking method to evaluate accuracy of a model to quantitatively predict photo-degradation of small organic molecules in aquatic environments. An overview of underlying com- putational theories relevant to understanding sunlight-driven electronic processes in organic pollutants is presented. To evaluate the optimum size of solvent sphere, molecular Dynamics and Time Dependent Density Functional Theory (MD-TD-DFT) calculations of an aniline molecule in di↵erent numbers of water molecules using CAM-B3LYP functional yielded excited …
Resolving The Hono Formation Mechanism In The Ionosphere Via Ab Initio Molecular Dynamic Simulations, Rongxing He, Lei Li, Jie Zhong, Chongqin Zhu, Joseph S. Francisco, Xiao Cheng Zeng
Resolving The Hono Formation Mechanism In The Ionosphere Via Ab Initio Molecular Dynamic Simulations, Rongxing He, Lei Li, Jie Zhong, Chongqin Zhu, Joseph S. Francisco, Xiao Cheng Zeng
Xiao Cheng Zeng Publications
Solar emission produces copious nitrosonium ions (NO+) in the D layer of the ionosphere, 60 to 90 km above the Earth’s surface. NO+ is believed to transfer its charge to water clusters in that region, leading to the formation of gaseous nitrous acid (HONO) and protonated water cluster. The dynamics of this reaction at the ionospheric temperature (200–220 K) and the associated mechanistic details are largely unknown. Using ab initio molecular dynamics (AIMD) simulations and transition-state search, key structures of the water hydrates—tetrahydrate NO+(H2O)4 and pentahydrate NO+(H2O)5 …