Comprehensive DFTB Parametrization and Its Utilization as a Preoptimizer for Investigating Au-Nanostructures + H2O Systems
10.1021/acs.jpca.4c07923 2025-03
JOURNAL OF PHYSICAL CHEMISTRY A
Anionic and cationic doped TiO2 surfaces for phosgene oxime detection
10.1007/s40995-025-01803-3 2025-03
IRANIAN JOURNAL OF SCIENCE AND TECHNOLOGY
A density functional theory study evaluating the cooperative and synergic effects between (RuO2)4 and (Fe2O3)2 clusters in mixed (RuO2)4-(Fe2O3)2 system on the dissociation of water
2025-01
Journal of Physical Chemistry C
The effect of water molecule configurations on the type of core ionized site: O1s core ionization of ascorbic acid in water
10.1016/j.molliq.2024.126341 2024-12
JOURNAL OF MOLECULAR LIQUIDS
Mechanistic insight into the catalytic activities of metallic sites on nitrogen-doped graphene quantum dots for CO2 hydrogenation
10.1016/j.cartre.2024.100430 2024-12
Carbon Trends
The effect of metal centers on the electronic transitions of HOMO- and heteronuclear Ru(II) and Os(II) complexes with 2,3,5,6-tetrakis(2-pyridyl) pyrazine: A combined theoretical and experimental study
10.1016/j.ica.2024.122383 2024-09
INORGANICA CHIMICA ACTA
Mono-doped (X=S-2, Se-2, and Te-2) and co-doped (Zr4+-X)TiO2 monolayer nanosheet for water splitting: DFT modeling
2024-09
Journal of the Iranian Chemical Society JICS
Electrochemical synthesis of Mn-Ni-S on titania nanotubes as new dual-function electrodes for photo-assisted asymmetric supercapacitors
10.1016/j.ijhydene.2024.09.192 2024-09
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
Comprehensive Computational Investigation of the Porphyrin-Based COF as a Nanocarrier for Delivering Anti-Cancer Drugs: A Combined MD Simulation and DFT Calculation
10.1021/acs.langmuir.4c02154 2024-08
LANGMUIR
The Effect of Doping TiO2 Monolayer with Sn+4, Pb+4, and S-2 Ions on H2 Production by Photocatalytic Water Splitting: Periodic DFT Modeling
2024-07
Iranian Journal of Science
Intermolecular hydrogen bonding in DNA base pairs interacting with different numbers of bare and hydrated Li+: NBO, QTAIM, and computational spectroscopic studies
2024-06
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
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> Nanoclusters
10.1021/acs.jpca.4c00699 2024-04
JOURNAL OF PHYSICAL CHEMISTRY A
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 2024-03
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 2024-01
The adsorption of sulfur mustard chemical warfare agent on the Ga12N12 and Ga12O12 nanocages A systematic DFT study
# 2023-12
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 2023-12
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
# 2023-11
A curcumin-nicotinoyl derivative and its transition metal complexes: synthesis, characterization, and in silico and in vitro biological behaviors
10.1039/d3dt01351k 2023-10
Preparation of photo-rechargeable asymmetric supercapacitors using S,W-codoped titania: Experimental and theoretical insights
10.1016/j.jallcom.2023.170722 2023-10