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QUANTUM CHEMICAL DESIGNING OF TRIPHENYLAMINE DYES WITH D-A-Π-A CONFIGURATION FOR DYE SENSITIZED SOLAR CELLS: MOLECULAR ENGINEERING THROUGH FIRST-PRINCIPLES CALCULATIONS
SYNTHESIS, CHARACTERIZATION, THEORETICAL AND BIOLOGICAL STUDIES OF A NEW MACROCYCLE SCHIFF BASE WHITH Co(II), Ni(II), Cu(II) AND Zn(II) COMPLEXES
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
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
EXPERIMENTAL AND THEORETICAL ANALYSIS OF N,N’-(ETHANE-1,2-DIYLBIS(4,1-PHENYLENE)) BIS(1-(THIOPHEN-2-YL)METHANIMINE) AND N,N’-(ETHANE-1,2-DIYLBIS(4,1-PHENYLENE))BIS(1-(4- METHYLTHIOPHEN-2-YL)METHANIMINE) SCHIFF BASE LIGANDS
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
CHIRAL CHROMATOGRAPHIC ANALYSIS AND ABSOLUTE STEREOCHEMISTRY OF RACEMIC CHLORPHENERAMINE USING CHIRAL HPLC-CD-OR AND TD-DFT CALCULATIONS
NEW PHOSPHORUS COMPOUNDS K[PCL3(X)] (X= SCN, CN): PREPARATION AND DFT AND SPECTROSCOPIC STUDIES
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