Results 281 to 290 of about 1,180,755 (291)

Structures of cefradine dihydrate and cefaclor dihydrate from DFT-D calculations

Acta Crystallographica Section C: Crystal Structure Communications, 2013
Andrew Bond, Jacco van de Streek, Jukka Rantanen   +2 more
exaly  

Efficient lattice dynamics calculations for correlated materials with DFT+DMFT

Physical Review B, 2020
Kristján Haule, Bartomeu Monserrat, Can Kocer   +2 more
exaly  

A Pedestrian's Guide to DFT Calculations

2017
openaire   +1 more source

Mutual effects of copper and phosphate on their interaction with γ-Al2O3: Combined batch macroscopic experiments with DFT calculations

Journal of Hazardous Materials, 2012
Shitong Yang, Xiangke Wang, Xuemei Ren   +2 more
exaly  

Phase Behavior and DFT Calculations of Laterally Methyl Supramolecular Hydrogen-Bonding Complexes

Crystals, 2019
Mohamed Esam Hagar, Hoda A Ahmed, Omaima A Alhaddad   +2 more
exaly  

Very Strong Ferromagnetic Interaction in a New Binuclear μ-Methoxo-Bridged Mn(III) Complex: Synthesis, Crystal Structure, Magnetic Properties, and DFT Calculations

Journal of the American Chemical Society, 2006
Chahrazed Beghidja, Guillaume Rogez, Jens Kortus   +2 more
exaly  

DFT calculations of molecular magnetic properties of coordination compounds

Coordination Chemistry Reviews, 2003
Ilaria Ciofini, Claude A Daul
exaly  

A new trans-dioxorhenium(V) complex with 4-aminopyridine: synthesis, structure, electrochemical aspects, DFT, and TD-DFT calculations

Journal of Coordination Chemistry, 2014
Arnab Bhattacharya, Smita Majumder, Shubhamoy Chowdhury   +2 more
exaly  

DFT Calculations for Corrosion Inhibition of Ferrous Alloys by Pyrazolopyrimidine Derivatives

Open Journal of Physical Chemistry, 2014
exaly  

DFT calculations of thiosemicarbazide, arylisothiocynates, and 1-aryl-2,5-dithiohydrazodicarbonamides as corrosion inhibitors of copper in an aqueous chloride solution

Journal of Industrial and Engineering Chemistry, 2015
exaly