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1.
An Efficient Way to Model Complex Iron Carbides: A Benchmark Study of DFTB2 against DFT.
J Phys Chem A
; 127(9): 2071-2080, 2023 Mar 09.
Article
in English
| MEDLINE | ID: mdl-36849363
2.
Probing the mechanism of the conversion of methyl levulinate into γ-valerolactone catalyzed by Al(OiPr)3 in an alcohol solvent: a DFT study.
RSC Adv
; 12(5): 2788-2797, 2022 Jan 18.
Article
in English
| MEDLINE | ID: mdl-35425337
3.
Theoretical Mechanism on the Cellulose Regeneration from a Cellulose/EmimOAc Mixture in Anti-Solvents.
Materials (Basel)
; 15(3)2022 Feb 02.
Article
in English
| MEDLINE | ID: mdl-35161102
4.
Enhanced hydrogen generation by reverse spillover effects over bicomponent catalysts.
Nat Commun
; 13(1): 118, 2022 Jan 10.
Article
in English
| MEDLINE | ID: mdl-35013274
5.
A combined DFTB nanoreactor and reaction network generator approach for the mechanism of hydrocarbon combustion.
Chem Commun (Camb)
; 57(88): 11633-11636, 2021 Nov 04.
Article
in English
| MEDLINE | ID: mdl-34697614
6.
Insights into Coke Formation and Removal under Operating Conditions with a Quantum Nanoreactor Approach.
J Phys Chem Lett
; 12(39): 9413-9421, 2021 Oct 07.
Article
in English
| MEDLINE | ID: mdl-34553945
7.
Mechanism of Graphene Formation via Detonation Synthesis: A DFTB Nanoreactor Approach.
J Chem Theory Comput
; 15(6): 3654-3665, 2019 Jun 11.
Article
in English
| MEDLINE | ID: mdl-31117479
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