Articles

Title DOI Year Month type
Intermolecular hydrogen bonding in DNA base pairs interacting with different numbers of bare and hydrated Li+: NBO, QTAIM, and computational spectroscopic studies NULL 1403 03 Journal
Theoretical Spectroscopic Study of Normal Raman and Charge Transfer Surface-Enhanced Raman Scattering (SERS) Spectra of the Adsorbed <scp>l</scp>- and <scp>d</scp>-Cysteine on the Chiral Au<sub>34</sub> and Ag<sub>4</sub>@Au<sub>30</sub> Nanocluster… 10.1021/acs.jpca.4c00699 1403 01 Journal
Fabrication and photo/electrochemical properties of cobalt-manganese binary metal sulfides deposited on titania nanotubes: Efficient and stable photoelectrodes for photo-assisted charging supercapacitors 10.1016/j.est.2023.109666 1402 12 Journal
Investigation of the effect of polarization between a solvated biomolecule and solvent on the biomolecule ionization energy using the SAC-CI method in the ONIOM scheme: Ascorbic acid in water 10.1016/j.jphotochem.2023.115153 1402 10 Journal
The adsorption of sulfur mustard chemical warfare agent on the Ga12N12 and Ga12O12 nanocages A systematic DFT study NULL 1402 09 Journal
Ionization of ascorbic acid in the presence of the first coordination shell of water: The effects of the conformational change, hydrogen bonding, and electrostatic interaction on the ionization energy 10.1016/j.molliq.2023.123341 1402 09 Journal
Theoretical study of the electronic structure of the complexes of gold, silver, and copper mono- and bimetallic nanoclusters decorated on graphitic carbon nitride (g-C3N4): DFT and TD-DFT studies of photocatalytic activity NULL 1402 08 Journal
Preparation of photo-rechargeable asymmetric supercapacitors using S,W-codoped titania: Experimental and theoretical insights 10.1016/j.jallcom.2023.170722 1402 07 Journal
A curcumin-nicotinoyl derivative and its transition metal complexes: synthesis, characterization, and in silico and in vitro biological behaviors 10.1039/d3dt01351k 1402 07 Journal
Preparation of Iron and Chromium Co-Doped TiO2 Nanotubes and Study of Their Photoelectrochemical Properties 10.1007/s11664-023-10596-3 1402 05 Journal
Electrocatalytic and photocatalytic activity of a nickel (II) quinacridone complex 10.1016/j.matchemphys.2023.127823 1402 04 Journal
Charge Transfer Surface-Enhanced Raman and Absorption Spectra of the Zwitterionic Form of Cysteine Adsorbed on M@Au12 (M = Au, Ag, Pt, and Pd) Nanoclusters NULL 1402 01 Journal
A combined experimental and theoretical study of RuO<sub>2</sub>/TiO<sub>2</sub> heterostructures as a photoelectrocatalyst for hydrogen evolution 10.1039/d2dt04123e 1401 11 Journal
Simultaneous Immunomodulation and Tissue Protection on the Rheumatoid Arthritis Models Using a Tragacanth Frankincense-Based Core-Shell Nanostructure 10.1021/acsanm.2c05135 1401 11 Journal
Substrate-Assisted Laser Desorption/Ionization Time-of-Flight Mass Spectrometry of Some Small Biomolecules Using TiO2?Nanotubes: The Effect of Nanotube Diameter and Salt Addition NULL 1401 10 Journal
Interaction between the Human OX2 Orexin Receptor and Suvorexant and Some of Its Analogues: SAPT (DFT) Interaction Energy Decomposition Analysis NULL 1401 06 Journal
Be2C monolayer as an efficient adsorbent of toxic voletaile organic compound. theoretical investigation NULL 1401 06 Journal
Theoretical study of the mechanism of Te (g)?+3F<sub>2</sub> (g)?TeF<sub>6</sub> (g) 10.1080/00268976.2022.2059411 1401 02 Journal
Imine-Linked Covalent Organic Framework with a Naphthalene Moiety as a Sensitive Phosphate Ion Sensing 10.1021/acsami.1c24555 1401 02 Journal
Novel octanuclear copper(I) clusters [Cu8{(N)-(?4-S)}4(?3-I)2I2(PPh3)2] produced via reductive S-S bond cleavage of disulfide Schiff base ligands and their use as efficient heterogeneous catalysts in CuAAC click reaction NULL 1401 01 Journal