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Computational Materials Chemistry

2004-05-26 Science
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Release : 2004-05-26
Genre : Science
Kind : eBook
Book Rating : 674/5 ( reviews)

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Book Synopsis Computational Materials Chemistry by : L.A. Curtiss

Download or read book Computational Materials Chemistry written by L.A. Curtiss. This book was released on 2004-05-26. Available in PDF, EPUB and Kindle. Book excerpt: This volume illustrates the contributions that modern techniques in simulation and modeling can make to materials chemistry research and the level of accuracy achievable. While new developments in simulation and modeling are discussed to some extent, the major emphasis is on applications to materials chemistry including in areas of surface chemistry, solid state chemistry, polymer chemistry and nanoscience. The phenomenal improvement in both theoretical methods and computer technology have made it possible for computational chemistry to achieve a new level of chemical accuracy that is providing significant insight into the effect of chemical reactivity on the behavior of materials and helping to design new materials. Audience: Researchers, teachers, and students in chemistry and physics.

Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile

2021-01-25 Technology & Engineering
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Release : 2021-01-25
Genre : Technology & Engineering
Kind : eBook
Book Rating : 780/5 ( reviews)

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Book Synopsis Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile by : Sadasivan Shankar

Download or read book Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile written by Sadasivan Shankar. This book was released on 2021-01-25. Available in PDF, EPUB and Kindle. Book excerpt: 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 work and its lasting impacts, which can be seen in today’s cutting-edge chemistry, materials science, and biology techniques. Each section of the book closes with an outline of the prospects for future developments. In the course of a career spanning more than 50 years, Goddard’s seminal work has led to dramatic advances in a diverse range of science and engineering fields. Presenting scientific essays and reflections by students, postdoctoral associates, collaborators and colleagues, the book describes the contributions of one of the world’s greatest materials and molecular scientists in the context of theory, experimentation, and applications, and examines his legacy in each area, from conceptualization (the first mile) to developments and extensions aimed at applications, and lastly to de novo design (the last mile). Goddard’s passion for science, his insights, and his ability to actively engage with his collaborators in bold initiatives is a model for us all. As he enters his second half-century of scientific research and education, this book inspires future generations of students and researchers to employ and extend these powerful techniques and insights to tackle today’s critical problems in biology, chemistry, and materials. Examples highlighted in the book include new materials for photocatalysts to convert water and CO2 into fuels, novel catalysts for the highly selective and active catalysis of alkanes to valuable organics, simulating the chemistry in film growth to develop two-dimensional functional films, and predicting ligand–protein binding and activation to enable the design of targeted drugs with minimal side effects.

Computational Chemistry of Solid State Materials

2008-01-08 Science
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Release : 2008-01-08
Genre : Science
Kind : eBook
Book Rating : 297/5 ( reviews)

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Book Synopsis Computational Chemistry of Solid State Materials by : Richard Dronskowski

Download or read book Computational Chemistry of Solid State Materials written by Richard Dronskowski. This book was released on 2008-01-08. Available in PDF, EPUB and Kindle. Book excerpt: This is the first book to present both classical and quantum-chemical approaches to computational methods, incorporating the many new developments in this field from the last few years. Written especially for "non"-theoretical readers in a readily comprehensible and implemental style, it includes numerous practical examples of varying degrees of difficulty. Similarly, the use of mathematical equations is reduced to a minimum, focusing only on those important for experimentalists. Backed by many extensive tables containing detailed data for direct use in the calculations, this is the ideal companion for all those wishing to improve their work in solid state research.

Computational Materials Science

2016-11-25 Science
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Release : 2016-11-25
Genre : Science
Kind : eBook
Book Rating : 232/5 ( reviews)

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Book Synopsis Computational Materials Science by : June Gunn Lee

Download or read book Computational Materials Science written by June Gunn Lee. This book was released on 2016-11-25. Available in PDF, EPUB and Kindle. Book excerpt: This book covers the essentials of Computational Science and gives tools and techniques to solve materials science problems using molecular dynamics (MD) and first-principles methods. The new edition expands upon the density functional theory (DFT) and how the original DFT has advanced to a more accurate level by GGA+U and hybrid-functional methods. It offers 14 new worked examples in the LAMMPS, Quantum Espresso, VASP and MedeA-VASP programs, including computation of stress-strain behavior of Si-CNT composite, mean-squared displacement (MSD) of ZrO2-Y2O3, band structure and phonon spectra of silicon, and Mo-S battery system. It discusses methods once considered too expensive but that are now cost-effective. New examples also include various post-processed results using VESTA, VMD, VTST, and MedeA.

Computational Materials Discovery

2018-10-30 Science
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Release : 2018-10-30
Genre : Science
Kind : eBook
Book Rating : 610/5 ( reviews)

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Book Synopsis Computational Materials Discovery by : Artem Oganov

Download or read book Computational Materials Discovery written by Artem Oganov. This book was released on 2018-10-30. Available in PDF, EPUB and Kindle. Book excerpt: A unique and timely book providing an overview of both the methodologies and applications of computational materials design.

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