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Book
Density Functional Theory Calculations
Authors: --- ---
ISBN: 1838810838 183881082X Year: 2021 Publisher: London, England : IntechOpen,

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Book
Density functional theory : recent advances, new perspectives and applications
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ISBN: 1839698462 1839698454 Year: 2022 Publisher: London, United Kingdom : IntechOpen,

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Book
Density functional calculations : recent progresses of theory and application
Authors: ---
ISBN: 1789231337 1789231329 1838813276 Year: 2018 Publisher: IntechOpen

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Density functional theory (DFT) ranks as the most widely used quantum mechanical method and plays an increasingly larger role in a number of disciplines such as chemistry, physics, material, biology, and pharmacy. DFT has long been used to complement experimental investigations, while now it is also regarded as an indispensable and powerful tool for researchers of different fields. This book is divided into five sections that include original chapters written by experts in their fields: ""Method Development and Validation,"" ""Spectra and Thermodynamics,"" ""Catalysis and Mechanism,"" ""Material and Molecular Design,"" and ""Multidisciplinary Integration."" I would like to express my sincere gratitude to all contributors and recommend this book to both beginners and experienced researchers.


Book
Density functional theory : principles, applications and analysis
Authors: ---
ISBN: 162417955X 9781624179556 9781624179549 1624179541 Year: 2013 Publisher: Hauppauge, NY : Nova Science Publishers, Inc.,


Book
Theoretical and computational developments in modern density functional theory
Author:
ISBN: 9781619427785 1619427788 9781619427792 1619427796 Year: 2012 Publisher: New York : Nova Science Publishers,


Book
Density functional methods in physics
Authors: --- ---
ISBN: 0306419262 1475708203 1475708181 Year: 1985 Volume: vol 123 Publisher: New York (N.Y.) : Plenum press,

Density functional theory and its application to materials, Antwerp, Belgium 8-10 June 2000
Authors: --- ---
ISBN: 0735400164 Year: 2001 Volume: 577 Publisher: Melville American Institute of physics


Book
Recent advances in density functional methods.
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ISBN: 9812778160 9789812778161 Year: 2002 Publisher: River Edge, NJ World Scientific

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In the last few years, much attention has been given by theoretical chemists to the development of more accurate model functionals and faster computational techniques including excited electronic states. The 8th International Conference on the Applications of Density Functional Theory to Chemistry and Physics, held in Rome, Italy, on 6-10 September 1999, gathered chemists and physicists to present and discuss state-of-the-art methodological developments and applications of density functional theory (DFT) to increasingly complex systems. The scientists shared their knowledge and experience in


Book
Recent advances in density functional methods
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ISBN: 9812819460 9789812819468 9810231504 9789810231507 Year: 1997 Publisher: Singapore ; River Edge, NJ : World Scientific,

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Of all the different areas in computational chemistry, density functional theory (DFT) enjoys the most rapid development. Even at the level of the local density approximation (LDA), which is computationally less demanding, DFT can usually provide better answers than Hartree-Fock formalism for large systems such as clusters and solids. For atoms and molecules, the results from DFT often rival those obtained by ab initio quantum chemistry, partly because larger basis sets can be used. Such encouraging results have in turn stimulated workers to further investigate the formal theory as well as the

Surface area and porosity determinations by physisorption : measurements and theory
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ISBN: 9780444519641 0444519645 9780080481265 0080481264 9786611051020 1281051020 Year: 2006 Publisher: Amsterdam ; Boston : Elsevier,

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Surface Area and Porosity Determinations by Physisorption is a practical guide for industry or academics to the measurement of surface area and pore size using the tool of physical adsorption. Starting with a brief description of what physical adsorption is and the raw data that is obtained. The instrumentation for measuring this isotherm is described in some details. Recommendations are presented as to what instrumentation would be most appropriate for a particular application. An appendix of current commercial instruments is included. The mathematics required for the simpl

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