Computational approaches for chemistry under extreme conditions / Nir Goldman, editor.

Format:

Book

Contributor:

Goldman, Nir, editor.

Series:

Challenges and advances in computational chemistry and physics ; 28.

Challenges and advances in computational chemistry and physics ; volume 28

Language:

English

Subjects (All):

Chemistry--Computer simulation.

Chemistry.

Cheminformatics.

Chemistry--Mathematics.

Physical Description:

viii, 293 pages : illustrations (some color) ; 25 cm.

Place of Publication:

Cham, Switzerland : Springer, [2019]

Summary:

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.

Notes:

Includes bibliographical references and index.

ISBN:

303005599X

9783030055998

OCLC:

1065377156