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portada Density Functional Theory Calculations
Type
Physical Book
Publisher
Author
Language
English
Pages
118
Format
Hardcover
Dimensions
24.4 x 17.0 x 0.8 cm
Weight
0.39 kg.
ISBN13
9781838810825
Categories

Density Functional Theory Calculations

Lazaro, Sergio Ricardo De ; Lacerda, Luis Henrique Da Silveira ; Ribeiro, Renan Augusto Pontes (Author) · Intechopen · Hardcover

Density Functional Theory Calculations - Lazaro, Sergio Ricardo de ; Lacerda, Luis Henrique Da Silveira ; Ribeiro, Renan Augusto Pontes

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Synopsis "Density Functional Theory Calculations"

This book is a contribution to the fast and broad Density Functional Theory (DFT) applications of the last few years. Since 2000, the DFT has grown exponentially in several computational areas because of its versatility and reliability to calculate energy from electronic density. The fast DFT's calculations show how scientists develop more codes focused to simulate molecular and material properties reaching better conclusions than with previous theories. More powerful computers and lower computational costs have certainly assisted the increased growth of interest in this theory. Each chapter presents a specific subject contributing to a vision of the great potential of the quantum/DFT simulations in high pressure, chemical reactivity, ionic liquid, chemoinformatic, molecular docking, and non-equilibrium state.

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The binding of this edition is Hardcover.

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