Results 301 to 310 of about 258,611 (317)

Effect of CO adsorption on properties of transition metal doped porphyrin: A DFT and TD-DFT study

Heliyon, 2019
H Y Ammar, H M Badran
exaly  

DFT

2011
openaire   +1 more source

A DFT-based QSAR study of the toxicity of quaternary ammonium compounds on Chlorella vulgaris

Chemosphere, 2010
Fei Ge, Runliang Zhu, Xueye Wang
exaly  

Local Catalytic Ignition during CO Oxidation on Low‐Index Pt and Pd Surfaces: A Combined PEEM, MS, and DFT Study

Angewandte Chemie - International Edition, 2012
Yuri Suchorski, Adriana Trinchero, Robert Schlögl   +2 more
exaly  

DFT study of “all-metal” aromatic compounds

Coordination Chemistry Reviews, 2005
Constantinos A Tsipis
exaly  

DFT/TD-DFT calculations of the electronic and optical properties of bis-N,N-dimethylaniline-based dyes for use in dye-sensitized solar cells

Journal of Photochemistry and Photobiology A: Chemistry, 2018
Asmaâ B El-Meligy, Nobuaki Koga, Satoru Iuchi   +2 more
exaly  

The DFT

2008
openaire   +1 more source

DFT Studies on the Reactions of Boroles with Alkynes

Chemistry - A European Journal, 2018
Zheng Wang, Yu Zhou, Jing-Xuan Zhang
exaly  

Properties of the DFT

2023
openaire   +1 more source

Explicit demonstration of the equivalence between DFT+U and the Hartree-Fock limit of DFT+DMFT

Physical Review Research
Alberto Carta, Iurii Timrov, Peter Mlkvik   +2 more
exaly