Ergebnisse für: First Principles Calculation
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The book presents the author's development of two first-principles methods to calculate dielectric properties of materials based on anharmonic phonon and machine learning, and demonstrates an in-depth analysis of anharmonic crystals and molecular liquids. The anharmonic phonon method, combined with ...
This book discusses recent advances in theoretical–computational studies on the biosynthesis of melanin pigment (melanogenesis). These advances are being driven by the development of high-performance computers, new experimental findings, and extensive work on medical applications involving the con...
The book presents the author's development of two first-principles methods to calculate dielectric properties of materials based on anharmonic phonon and machine learning, and demonstrates an in-depth analysis of anharmonic crystals and molecular liquids. The anharmonic phonon method, combined with ...
A New-Generation Density Functional: Towards Chemical Accuracy for Chemistry of Main Group Elements covers the most recent progress in the development of a new generation of density functional theory (DFT) for accurate descriptions of thermochemistry, thermochemical kinetics, and nonbonded interacti...
Mechanism of charge transport in organic solids has been an issue of intensive interests and debates for over 50 years, not only because of the applications in printing electronics, but also because of the great challenges in understanding the electronic processes in complex systems. With the fast d...
Mechanism of charge transport in organic solids has been an issue of intensive interests and debates for over 50 years, not only because of the applications in printing electronics, but also because of the great challenges in understanding the electronic processes in complex systems. With the fast d...
A New-Generation Density Functional: Towards Chemical Accuracy for Chemistry of Main Group Elements covers the most recent progress in the development of a new generation of density functional theory (DFT) for accurate descriptions of thermochemistry, thermochemical kinetics, and nonbonded interacti...
This book discusses recent advances in theoretical–computational studies on the biosynthesis of melanin pigment (melanogenesis). These advances are being driven by the development of high-performance computers, new experimental findings, and extensive work on medical applications involving the con...
Due to their unique size-dependent physicochemical properties, nanostructured thin films are used in a wide range of applications from smart coating and drug delivery to electrocatalysis and highly-sensitive sensors. Depending on the targeted application and the deposition technique, these materials...
This book discusses recent advances in theoretical–computational studies on the biosynthesis of melanin pigment (melanogenesis). These advances are being driven by the development of high-performance computers, new experimental findings, and extensive work on medical applications involving the con...
As we all know, electrons carry both charge and spin. The processing of information in conventional electronic devices is based only on the charge of electrons. Spin electronics, or spintronics, uses the spin of electrons, as well as their charge, to process information. Metals, semiconductors, and ...
Following a standing tradition that began in 1987 in Germany, The International Workshop on Positron Studies of Defects (PSD-24) was held in the Sala Bianca of the Teatro Sociale di Como, Italy, from September 1 to 6, 2024.The workshop aimed to provide a platform for the exchange of the latest scien...
Following a standing tradition that began in 1987 in Germany, The International Workshop on Positron Studies of Defects (PSD-24) was held in the Sala Bianca of the Teatro Sociale di Como, Italy, from September 1 to 6, 2024.The workshop aimed to provide a platform for the exchange of the latest scien...