| no |
title |
author |
magazine |
year |
volume |
issue |
page(s) |
type |
| 1 |
A theoretical study of the ESIPT mechanism for the 2-butyl-4-hydroxyisoindoline-1, 3-dione probe
|
Xu, Honghong
|
|
|
1224 |
C |
p.
|
article
|
| 2 |
Atomic site occupations, electronic structures, magnetic properties and martensitic transformations in all-d-metal heusler alloys Cd2MnY (Y = Fe, Ru, Os, Co, Rh, Ir, Ni, Pd, Pt)
|
Xu, HeJu
|
|
|
1224 |
C |
p.
|
article
|
| 3 |
Computational approach to establish molecularly imprinted polymers interaction of functional monomer methacrylic acid and template norfloxacin
|
Tarannum, Nazia
|
|
|
1224 |
C |
p.
|
article
|
| 4 |
Computational assessments of sensing functions of an oxygen-decorated silicon carbide nanocage for the adsorption of mesalazine drug
|
Saadh, M.J.
|
|
|
1224 |
C |
p.
|
article
|
| 5 |
Computational studies of toxicity and properties of β-diketones through topological indices and M/NM-polynomials
|
Huilgol, Medha Itagi
|
|
|
1224 |
C |
p.
|
article
|
| 6 |
CO oxidation mechanism on surfaces of B-site doped SrFeO3- δ -based perovskite materials for thermochemical water splitting
|
Chen, Sha
|
|
|
1224 |
C |
p.
|
article
|
| 7 |
Editorial Board
|
|
|
|
1224 |
C |
p.
|
article
|
| 8 |
Evolution mechanism of SO2 adsorption on palygorskite (100) surface modified by APTES: Effect of different grafting modification
|
Su, Qiong
|
|
|
1224 |
C |
p.
|
article
|
| 9 |
First-principles calculations to investigate Structural, Electronic, optical and mechanical properties of Cu-based fluoroperovskite XCuF3 (X = K, Ru)
|
Usman, Muhammad
|
|
|
1224 |
C |
p.
|
article
|
| 10 |
Molecular modeling and solubility of olopatadine hydrochloride polymorphs
|
Santos, Juliane R.
|
|
|
1224 |
C |
p.
|
article
|
| 11 |
Newly designed triazatruxene-based dye-sensitized solar cells containing different benzothiazine π-linkers: Geometric, optoelectronic, charge transfer properties, and cyanoacrylic acid versus benzoic acid
|
Abdelaaziz, Alioui
|
|
|
1224 |
C |
p.
|
article
|
| 12 |
Non-fullerene based photovoltaic materials for solar cell applications: DFT-based analysis and interpretation
|
Hassan, Talha
|
|
|
1224 |
C |
p.
|
article
|
| 13 |
Quasiclassical study of a termolecular reaction: A more detailed description of the HO2 collisional stabilization process
|
Mogo, César
|
|
|
1224 |
C |
p.
|
article
|
| 14 |
Robust magnetism of the cluster assembled (Fe@In6)Ba2 crystal
|
Liu, Xin
|
|
|
1224 |
C |
p.
|
article
|
| 15 |
Stereoselective glycosylation reactions with 2-deoxyglucose: A computational study of some catalysts
|
Haisha, Spencer
|
|
|
1224 |
C |
p.
|
article
|
| 16 |
Structural, electronic, nonlinear optical properties and spectroscopic study of noble metals doped C60 fullerene using M06-2X
|
Basma Remougui, Chaima
|
|
|
1224 |
C |
p.
|
article
|
| 17 |
Sulfur doping concentration effect on the electronic and structural properties of ZnO nanoparticles: Insights from DFTB calculations
|
Kurban, Mustafa
|
|
|
1224 |
C |
p.
|
article
|
| 18 |
T-BN nanosheets as High-capacity anode for Li- and Na-Ion Batteries: An ab initio study
|
Nazneen, Farzana
|
|
|
1224 |
C |
p.
|
article
|
| 19 |
Theoretical study into effects of different substituents on the structure and properties of Keto-RDX compounds
|
Xu, Jiani
|
|
|
1224 |
C |
p.
|
article
|
| 20 |
Therapeutic efficiency of B3O3 quantum dot as a targeted drug delivery system toward Foscarnet anti-HIV drug
|
Nauman Zahid, Muhammad
|
|
|
1224 |
C |
p.
|
article
|
| 21 |
Vertical π-extension of dibenzopentalene: A combined experimental and computational study of a phenanthreno-benzopentalene derivative
|
Mayer, Péter J.
|
|
|
1224 |
C |
p.
|
article
|
Journal description