Titlebook: Computational Approaches for Chemistry Under Extreme Conditions; Nir Goldman Book 2019 Springer Nature Switzerland AG 2019 Chemical Reacti

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書目名稱Computational Approaches for Chemistry Under Extreme Conditions讀者反饋




書目名稱Computational Approaches for Chemistry Under Extreme Conditions讀者反饋學(xué)科排名

aqueduct

Computational Discovery of New High-Nitrogen Energetic Materials,ental conditions that are required for experimental synthesis of such high-N pentazolate energetic materials. To aid in experimental detection of newly synthesized compounds, XRD patterns and corresponding Raman spectra are calculated for several candidate structures. The ultimate success was achiev

Regurgitation

北京人起源

Force Matching Approaches to Extend Density Functional Theory to Large Time and Length Scales,h is easy to parametrize and yields a model that is orders of magnitude faster than DFT while largely retaining its accuracy. Overall, our methods have potential use for studying complex long time and length scale chemical reactivity at extreme conditions, where there is a significant need for compu

圍裙

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Essential

Shock-Induced Chemistry: Molecular Dynamics and Coarse Grain Modeling, the experimental results. We also describe coarse-grained simulations to study the possibility and effectiveness of shock-induced, endothermic, volume-collapsing reactions; these simulations quantify how the various characteristics of the chemical reactions attenuate the propagating shockwave and p

Gratulate

Data-Driven Methods for Building Reduced Kinetic Monte Carlo Models of Complex Chemistry from Molecy extrapolate the behavior of the chemical system by as much as an order of magnitude in time but can also be used to study the dynamics of entirely different chemical trajectories. We will also discuss a new and efficient data-driven algorithm for reducing our learned KMC models using L1-regulariza

Jocose

Computational Approaches for Chemistry Under Extreme Conditions