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

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書目名稱Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile影響因子(影響力)




書目名稱Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile影響因子(影響力)學(xué)科排名




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書目名稱Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile網(wǎng)絡(luò)公開度學(xué)科排名




書目名稱Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile被引頻次




書目名稱Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile被引頻次學(xué)科排名




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書目名稱Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile讀者反饋




書目名稱Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile讀者反饋學(xué)科排名

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Quantum Mechanical Simulation of Electron Dynamics on Surfaces of Materials, including both theoretical and practical aspects. The practicality and accuracy of TDDFT-OS method are demonstrated with two numerical examples: the time-dependent electron transport through a series of quasi-one-dimensional atomic chains and the real-time electronic dynamics on a two-dimensional graphene surface.

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Accelerated Molecular Dynamics Methods for Long-Time Simulations in?Materialsapproximates what would result from an extremely long molecular dynamics simulation, and the most accurate of the methods can do this to arbitrary accuracy. We present some examples of applications of these methods and discuss the greatest ongoing challenge for the methods.

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Prediction of Heats of Formation of Polycyclic Saturated Hydrocarbons Using the XYG3 Double Hybrid FFs in good agreement with those from experiments or the G4 theory. The present success holds the promise for the future study on other larger potentially important hydrocarbons as candidates of high performance fuels.

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0933-033X leading researchers on the impacts of Goddard’s work in che.This book provides a broad and nuanced overview of the achievements and legacy of Professor William (“Bill”) Goddard in the field of computational materials and molecular science. Leading researchers from around the globe discuss Goddard’s