Coralloid-Pt nanodendrites decorated nanoporous gold films with exceptional ORR performance and ab initio DFT studies

2022 ◽  
Vol 578 ◽  
pp. 152117
Author(s):  
Conghui Si ◽  
Xuejiao Yan ◽  
Qifang Lu ◽  
Enyan Guo ◽  
Jing Luo ◽  
...  
Keyword(s):  
Ab Initio ◽  
Nanoporous Gold ◽  
Gold Films ◽  
Dft Studies ◽  
Ab Initio Dft

Epoxidation of cyclohexene catalyzed by manganese porphyrins: Ab initio DFT studies

2004 ◽  
Vol 91-92 ◽  
pp. 137-141 ◽  
Author(s):  
D Rutkowska-Zbik ◽  
M Witko ◽  
E.M Serwicka
Keyword(s):  
Ab Initio ◽  
Dft Studies ◽  
Manganese Porphyrins ◽  
Epoxidation Of Cyclohexene ◽  
Ab Initio Dft

Toward an Alkene Hydroamination Catalyst:  Static and Dynamic ab Initio DFT Studies

2000 ◽  
Vol 122 (17) ◽  
pp. 4098-4107 ◽  
Author(s):  
Hans Martin Senn ◽  
Peter E. Blöchl ◽  
Antonio Togni
Keyword(s):  
Ab Initio ◽  
Dft Studies ◽  
Ab Initio Dft

Infrared matrix isolation and ab initio/DFT studies on carbon monoxide (CO) and hydrazine (N2H4) complexes

2004 ◽  
Vol 298 (1-3) ◽  
pp. 241-250 ◽  
Author(s):  
F Duvernay ◽  
T Chiavassa ◽  
F Borget ◽  
J.P Aycard
Keyword(s):  
Carbon Monoxide ◽  
Ab Initio ◽  
Matrix Isolation ◽  
Dft Studies ◽  
Ab Initio Dft

Ab initio DFT studies of oxygen K edge NEXAFS spectra for the V2O3(0001) surface

2005 ◽  
Vol 114 (1-3) ◽  
pp. 60-67 ◽  
Author(s):  
C. Kolczewski ◽  
K. Hermann
Keyword(s):  
Ab Initio ◽  
Dft Studies ◽  
Ab Initio Dft

Re-evaluation of the conformational structure of sulfadiazine species using NMR and ab initio DFT studies and its implication on sorption and degradation

Chemosphere ◽  
2008 ◽  
Vol 72 (10) ◽  
pp. 1448-1454 ◽  
Author(s):  
Gerd Huschek ◽  
Dirk Hollmann ◽  
Nadine Kurowski ◽  
Martin Kaupenjohann ◽  
Harry Vereecken
Keyword(s):  
Ab Initio ◽  
Conformational Structure ◽  
Dft Studies ◽  
Ab Initio Dft

scholarly journals Synthesis and Ab Initio/DFT Studies on 2-(4-methoxyphenyl)benzo[d]thiazole

2007 ◽  
Vol 8 (8) ◽  
pp. 760-776 ◽  
Author(s):  
Hakan Arslan ◽  
Öztekin Algül
Keyword(s):  
Ab Initio ◽  
Dft Studies ◽  
Ab Initio Dft

From activation of dioxygen to formation of high-valent oxo species: Ab initio DFT studies

2007 ◽  
Vol 275 (1-2) ◽  
pp. 113-120 ◽  
Author(s):  
Dorota Rutkowska-Zbik ◽  
Malgorzata Witko
Keyword(s):  
Ab Initio ◽  
Dft Studies ◽  
High Valent ◽  
Ab Initio Dft

Core structure of screw dislocations in hcp Ti: an ab initio DFT study

2009 ◽  
Vol 100 (3) ◽  
pp. 329-332 ◽  
Author(s):  
Nathalie Tarrat ◽  
Magali Benoit ◽  
Joseph Morillo
Keyword(s):  
Ab Initio ◽  
Core Structure ◽  
Dft Study ◽  
Screw Dislocations ◽  
Ab Initio Dft
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