INTRODUCTION: METAL ORGANIC FRAMEWORKS (MOFS) ARE A CLASS OF HIGHLY CRYSTALLINE MATERIALS WITH METAL OXIDE CORES AND ORGANIC LINKER WHICH ATTRACTS MUCH OF INTEREST IN RECENT YEARS. IN ORDER TO DESIGN AND MODIFY MOFS TO MAXIMIZE HYDROGEN STORAGE, THERE ARE QUESTIONS SHOULD BE ANSWERED. WHERE THE HYDROGEN IS ADSORBED IN FRAMEWORK AND HOW THE ORGANIC LINKER AND METAL CLUSTER AFFECT THE HYDROGEN INTERACTIONS WITH SURFACE PORE? SO, IDENTIFYING THE GAS ADSORPTION SITES IN MOFS IS REALLY IMPORTANT TO FINE-TUNE THOSE SITES, STERICALLY AND ELECTRONICALLY, IN ORDER TO ACHIEVE THE MAXIMUM STORAGE CAPACITY. IN THIS WORK, WE TRY TO FIND FAVORABLE HYDROGEN ADSORPTION SITES IN ISORETICULAR METAL ORGANIC FRAMEWORKS (IRMOF) USING DENSITY FUNCTIONAL THEORY (DFT).

ON THE BASIS OF THE PHARMACOLOGICAL STUDIES OF THE COMPOUNDS CONTAINING CARBONYL AND THIOCARBONYL GROUPS SUCH AS UREA, THIOUREA AND THEIR RELATED ANALOGUES, IT IS PROPOSED THAT THE THIOUREA DERIVATIVES REPRESENT A WIDE DIVERSITY OF BIOLOGICAL FUNCTIONS INCLUDING ANTIBACTERIAL...

ELECTRONIC STRUCTURE CALCULATIONS ARE CARRIED OUT FOR THE GDM2 (M=FE, CO, NI) COMPOUNDS. THE TOTAL ENERGIES FOR FERROMAGNETIC AND FERROMAGNETIC PHASES OF THESE COMPOUNDS ARE CALCULATED AND BEING COMPARED TO EACH OTHER. IT IS SEEN THAT THE FERROMAGNETIC PHASE IS MORE STABLE THAN THE FERROMAGNETIC ONE. USING THE CALCULATED SPIN-DEPENDENT DENSITY OF STATES IT IS SHOWN THAT, DEPENDING ON WHICH TYPE OF TRANSITION METALS IS BEING USED, A FRACTION OF THE CONDUCTION ELECTRONS OF THE COMPOUND ELECTRONS OF THE COMPOUND GETS LOCALIZED ON THE TRANSITION METAL ION, RESULTING IN A REDUCTION OF THE MAGNETIC MOMENT OF THE TRANSITION METAL ION COMPARED TO ITS MAGNETIC MOMENT WHEN IT IS PURE; AND THIS AGREES WITH EXPERIMENT.

IN VIEW TO BETTER UNDERSTAND THE INTERACTIONS OF AMINOACIDS AND PEPTIDES WITH METALLIC CATIONS, IN THE ISOLATED STATE, THE MODEL SYSTEM SERINE-SERINE-ZN2+ HAS BEEN THEORETICALLY STUDIED...

SIX-MEMBERED HETEROCYCLIC COMPOUNDS ARE IMPORTANT CONSTITUENTS WHICH OFTEN EXIST IN BIOLOGICALLY ACTIVE NATURAL PRODUCTS AND ALSO IN SYNTHETIC COMPOUNDS OF MEDICINAL INTEREST. AMONG THEM, 1, 4-DIHYDROPYRIDINES (1, 4-DHPS) CORES ARE IMPORTANT CLASSES OF DRUGS [1]....

A MULTIWALLED CARBON NANOTUBE-MODIFIED CARBON PASTE ELECTRODE (MWCNT-PE) WAS USED FOR DETERMINATION OF TRIETHYLENEDIAMINE (TEDA). CYCLIC VOLTAMMETRY (CV) WAS USED TO INVESTIGATE THE REDOX POTENTHIAL OF TEDA AT THE SURFACE OF MODIFIED ELECTRODE. DENSITY FUNCTIONAL THEORY (DFT) METHOD AT B3LYP/6-311++G** LEVEL OF THEORY AND A CONDUCTORLIKE POLARIZABLE CONTINUUM MODEL (CPCM) WAS USED TO  CALCULATE THE EO' VALUES. THE RESULTS OF THEORETICAL CALCULATED WERE FOUND TO BE IN GOOD AGREEMENT WITH THE EXPERIMENTAL VALUE OF FORMAL REDOX POTENTIAL.   ...