Predictive Quantum-based Simulations of Shock-induced Chemistry
Title | Predictive Quantum-based Simulations of Shock-induced Chemistry PDF eBook |
Author | |
Publisher | |
Pages | |
Release | 2012 |
Genre | |
ISBN |
Quantum-based Molecular Dynamics Simulations of Shock-induced Reactions with Time-resolved Raman Spectra
Title | Quantum-based Molecular Dynamics Simulations of Shock-induced Reactions with Time-resolved Raman Spectra PDF eBook |
Author | |
Publisher | |
Pages | |
Release | 2012 |
Genre | |
ISBN |
Shock-Induced Chemistry
Title | Shock-Induced Chemistry PDF eBook |
Author | Toshimori Sekine |
Publisher | Springer Nature |
Pages | 136 |
Release | |
Genre | |
ISBN | 981973729X |
Multiscale Molecular Methods in Applied Chemistry
Title | Multiscale Molecular Methods in Applied Chemistry PDF eBook |
Author | Barbara Kirchner |
Publisher | Springer Science & Business Media |
Pages | 333 |
Release | 2012-01-25 |
Genre | Science |
ISBN | 3642249671 |
First-Principles-Based Multiscale, Multiparadigm Molecular Mechanics and Dynamics Methods for Describing Complex Chemical Processes, by A. Jaramillo-Botero, R. Nielsen, R. Abrol, J. Su, T. Pascal, J. Mueller and W. A. Goddard.- Dynamic QM/MM: A Hybrid Approach to Simulating Gas–Liquid Interactions, by S. Yockel and G. C. Schatz.- Multiscale Modelling in Computational Heterogeneous Catalysis, by F. J. Keil.- Real-World Predictions from Ab Initio Molecular Dynamics Simulations, by B. Kirchner, P. J. di Dio and J. Hutter.- Nanoscale Wetting Under Electric Field from Molecular Simulations, by C. D. Daub, D. Bratko and A. Luzar.- Molecular Simulations of Retention in Chromatographic Systems: Use of Biased Monte Carlo Techniques to Access Multiple Time and Length Scales, by J. L. Rafferty, J. I. Siepmann, M. R. Schure.- Thermodynamic Properties for Applications in Chemical Industry via Classical Force Fields, by G. Guevara-Carrion, H. Hasse and J. Vrabec.- Multiscale Approaches and Perspectives to Modeling Aqueous Electrolytes and Polyelectrolytes, by L. Delle Site, C. Holm and N. F. A. van der Vegt.- Coarse-Grained Modeling for Macromolecular Chemistry, by H. A. Karimi-Varzaneh and F. Müller-Plathe.-
Computational Approaches for Chemistry Under Extreme Conditions
Title | Computational Approaches for Chemistry Under Extreme Conditions PDF eBook |
Author | Nir Goldman |
Publisher | Springer |
Pages | 294 |
Release | 2019-04-05 |
Genre | Science |
ISBN | 9783030055998 |
This book presents recently developed computational approaches for the study of reactive materials under extreme physical and thermodynamic conditions. It delves into cutting edge developments in simulation methods for reactive materials, including quantum calculations spanning nanometer length scales and picosecond timescales, to reactive force fields, coarse-grained approaches, and machine learning methods spanning microns and nanoseconds and beyond. These methods are discussed in the context of a broad range of fields, including prebiotic chemistry in impacting comets, studies of planetary interiors, high pressure synthesis of new compounds, and detonations of energetic materials. The book presents a pedagogical approach for these state-of-the-art approaches, compiled into a single source for the first time. Ultimately, the volume aims to make valuable research tools accessible to experimentalists and theoreticians alike for any number of scientific efforts, spanning many different types of compounds and reactive conditions.
Scientific and Technical Aerospace Reports
Title | Scientific and Technical Aerospace Reports PDF eBook |
Author | |
Publisher | |
Pages | 994 |
Release | 1995 |
Genre | Aeronautics |
ISBN |
Computational Approaches for Chemistry Under Extreme Conditions
Title | Computational Approaches for Chemistry Under Extreme Conditions PDF eBook |
Author | Nir Goldman |
Publisher | Springer |
Pages | 297 |
Release | 2019-02-18 |
Genre | Science |
ISBN | 3030056007 |
This book presents recently developed computational approaches for the study of reactive materials under extreme physical and thermodynamic conditions. It delves into cutting edge developments in simulation methods for reactive materials, including quantum calculations spanning nanometer length scales and picosecond timescales, to reactive force fields, coarse-grained approaches, and machine learning methods spanning microns and nanoseconds and beyond. These methods are discussed in the context of a broad range of fields, including prebiotic chemistry in impacting comets, studies of planetary interiors, high pressure synthesis of new compounds, and detonations of energetic materials. The book presents a pedagogical approach for these state-of-the-art approaches, compiled into a single source for the first time. Ultimately, the volume aims to make valuable research tools accessible to experimentalists and theoreticians alike for any number of scientific efforts, spanning many different types of compounds and reactive conditions.