C&EN

DFT-Based Mechanistic Exploration and Application in Photocatalytic Heterojunctions

Density functional theory (DFT) is one of the most widely used methods in the field of computational materials and has become an important research method for photocatalytic heterojunctions. Based on ...
IEEE

DFT-based molecular dynamics as a new tool for computational biology: First applications ...

Abstract: Static and molecular dynamics (MD) calculations based on density-functional theory (DFT) are emerging as a valuable means for simulations in the field of biology, especially when coupled ...
Frontiers

Editorial: Recent advances, new perspectives and applications of conceptual density ...

1 Laboratorio Virtual NANOCOSMOS, Departamento de Medio Ambiente y Energía, Centro de Investigación en Materiales Avanzados, Chihuahua, Chih, Mexico 2 Departament de Química, Universitat de Les Illes ...
note

はじめてのDFT計算：高校生からわかる、科学研究に役立つ理論ツール

化学者とは「分子のデザイナー」であるのと同時に、未知なる分子を追い求める「知の探求者」でもあります。それぞれの二面性によって現代科学は飛躍的に進歩し、一昔前と比べるとみなさんの生活もとても便利になりましたね。 特に今はITの進歩が ...
Nature

Dispersive Fourier transformation for fast continuous single-shot measurements

Dispersive Fourier transformation is an emerging measurement technique that overcomes the speed limitations of traditional optical instruments and enables fast continuous single-shot measurements in ...
IEEE

Applications of complex filters to realize three-dimensional combined DFT/LDE transfer ...

Abstract: The recently proposed method of combined discrete Fourier transform (DFT)/linear difference equation (LDE) filtering of three-dimensional (3-D) spatio-temporal signals employs LDEs with real ...