نمایش نتایج جستجو برای
نام مجله: International Journal of Quantum Chemistry
موارد یافت شده: 17
1 - Li‐decorated black phosphorene: A promising platform for gas molecule adsorption (چکیده)2 - Molecular engineering of inorganic halide perovskites and HTMs for photovoltaic applications (چکیده)
3 - Substituent effects and mechanism studies in CO2 transformation to benzoxazinone derivatives as worthwhile N‐containing heterocycles: Insight from Density functional theory (چکیده)
4 - Insight into the semiconducting performance of tetraphenyldipyranylidene derivatives in organic field‐effect transistors (چکیده)
5 - Molecular engineering of triphenylamine-based metal-free organic dyes for dye-sensitized solar cells (چکیده)
6 - Theoretical designing and understanding of the performances of BH bridged organocatalysts by π‐conjugated molecules in CO2 hydroboration (چکیده)
7 - Insight into incident photon to current conversion efficiency in chlorophylls (چکیده)
8 - Molecular electrostatic potential at nuclear position as a new concept in evaluation of the substitution effects of intramolecular B/N frustrated Lewis pairs in H2 splitting and CO2 reduction (چکیده)
9 - P‐doped g‐C3N4 as an efficient photocatalyst for CO2 conversion into value‐added materials: a joint experimental and theoretical study (چکیده)
10 - Computational modeling of the kinetics and mechanism of tellurium‐based glutathione peroxidase mimic (چکیده)
11 - Photovoltaic properties of the flavonoid‐based photosensitizers: Molecular‐scale perspective on the natural dye solar cells (چکیده)
12 - Theoretical study on alkaloid encapsulating via cyclopentano‐cucurbit[n]uril (n = 8, 10)/graphene oxide heterojunction (چکیده)
13 - Theoretical study on ionic liquids based on DBUH+: Molecular engineering and hydrogen bond evaluation (چکیده)
14 - Understanding the role of noncovalent interactions on the rate of some Diels-Alder reactions in different solvents (چکیده)
15 - A comprehensive study of the solvent effects on the cycloaddition reaction of diethyl azodicarboxylate and ethyl vinyl ether: Efficient implementation of QM and TD-DFT study (چکیده)
16 - Quantum chemistry aspects of the solvent effects on the ene reaction of 1-Phenyl-1,3,4-triazolin-2,5-dione and 2-methyl-2-butene (چکیده)
17 - The influence of hydrophobic amino acid side groups on the acidity of the aromatic imidazole ring of histidine: A theoretical study (چکیده)
