Browsing Sociedad Chilena de Química by Subject "DFT"
Now showing items 1-9 of 9
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A COMPUTATIONAL STUDY OF STEVIOL AND ITS SUGGESTED ANTICANCER ACTIVITY. A DFT AND DOCKING STUDY.
Journal of the Chilean Chemical Society; Vol 66 No 3 (2021): Journal of the Chilean Chemical Society; 5291-5294. -
A THEORETICAL QUANTUM STUDY OF THE ELECTRONIC PROPERTIES OF MENTOXY DICHLORO PHOSPHOROUS (C10H19OPCl2)
Journal of the Chilean Chemical Society; Vol 63 No 1 (2018): Journal of the Chilean Chemical Society. -
ELECTROCHEMICAL, ESR, THEORETICAL STUDIES AND IN VITRO ANTI–T. CRUZI ACTIVITY OF 2-ORGANOMETALLIC-5-NITRO-BENZIMIDAZOLES
Journal of the Chilean Chemical Society; Vol 65 No 1 (2020): Journal of the Chilean Chemical Society; 4692-4696. -
KINETICS STUDIES ON THE TAUTOMERIC REACTION OF 4-AMINO-5-METHYL-2,4-DIHYDRO-3H-1,2,4- TRIAZOLE-3-THIONE IN THE GAS PHASE: DFT AND CBS-QB3 METHODS USING TRANSITION STATE THEORY
Journal of the Chilean Chemical Society; Vol 64 No 1 (2019): Journal of the Chilean Chemical Society. -
MECHANISTIC STUDY OF A RUTHENIUM HYDRIDE COMPLEX OF TYPE [RuH(CO)(N-N)(PR3)2]+ AS CATALYST PRECURSOR FOR THE HYDROFORMYLATION REACTION OF 1-HEXENE
Journal of the Chilean Chemical Society; Vol 61 No 4 (2016): Journal of the Chilean Chemical Society. -
NEW PHOSPHORUS COMPOUNDS K[PCL3(X)] (X= SCN, CN): PREPARATION AND DFT AND SPECTROSCOPIC STUDIES
Journal of the Chilean Chemical Society; Vol 61 No 1 (2016): Journal of the Chilean Chemical Society. -
QUANTUM CHEMICAL DESIGNING OF TRIPHENYLAMINE DYES WITH D-A-Π-A CONFIGURATION FOR DYE SENSITIZED SOLAR CELLS: MOLECULAR ENGINEERING THROUGH FIRST-PRINCIPLES CALCULATIONS
Journal of the Chilean Chemical Society; Vol 63 No 1 (2018): Journal of the Chilean Chemical Society. -
THEORETICAL INVESTIGATION OF THE MOLECULAR STRUCTURE AND MOLECULAR DOCKING OF ETORICOXIB
Journal of the Chilean Chemical Society; Vol 65 No 2 (2020): Journal of the Chilean Chemical Society; 4804-4806. -
TUNING THE ELECTRONIC, PHOTOPHYSICAL AND CHARGE TRANSFER PROPERTIES OF SMALL D-A MOLECULES BASED ON THIENOPYRAZINE-TERTHIENYLS BY CHANGING THE DONOR FRAGMENT: A DFT STUDY
Journal of the Chilean Chemical Society; Vol 62 No 3 (2017): Journal of the Chilean Chemical Society.