Density-functional theory - Open Access .click

Results 281 to 290 of about 10,862,879 (307)

Some of the next articles are maybe not open access.

Orbital-Free Density Functional Theory: An Attractive Electronic Structure Method for Large-Scale First-Principles Simulations

Chemical Reviews, 2023
Michele Pavanello, Samuel Trickey, Wenhui Mi +2 more
exaly

Challenges for Density Functional Theory

Chemical Reviews, 2011
Aron J, Cohen, Paula, Mori-Sánchez, Weitao, Yang +2 more
openaire +2 more sources

Density functional theory

2017
V tomto článku jsou zkoumány elektronické a optické vlastnosti parateluritu TeO2 (Alpha-TeO2) monokrystal pod tlakem do 9 GPa pomocí výpočtů prvních zásad v rámci teorie funkční hustoty ; In this communication, the electronic and optical properties of paratellurite TeO2 ( Alpha-TeO2) single crystal under pressure up to 9 GPa are investigated by means ...
Naseri, Mosayeb +2 more
openaire +2 more sources

Combining Wave Function Methods With Density Functional Theory for Excited States

Chemical Reviews, 2018
Christopher Cramer, Laura Gagliardi, Pragya Verma +2 more
exaly

Density functional theory

2007
openaire +1 more source

Computational Predictions of Energy Materials Using Density Functional Theory

Nature Reviews Materials, 2016
Anubhav Jain, Yongwoo Shin, Kristin A. Persson +2 more
exaly

Thirty Years of Density Functional Theory in Computational Chemistry: An Overview and Extensive Assessment of 200 Density Functionals

Molecular Physics, 2017
Narbe Mardirossian, Martin Head-Gordon
exaly

A Long-Range-Corrected Time-Dependent Density Functional Theory

Journal of Chemical Physics, 2004
Takao Tsuneda, Susumu Yanagisawa, Kimihiko Hirao +2 more
exaly

Perspective: Fifty Years of Density-Functional Theory in Chemical Physics

Journal of Chemical Physics, 2014
Axel D. Becke
exaly