| Re-evaluation of the century-old Langmuir isotherm for modeling adsorption phenomena in solution |
36 |
| Adsorption of molecules on C3N nanosheet: A first-principles calculations |
22 |
| Tuning the electronic structure of 2D materials by strain and external electric field: Case of GeI2 monolayer |
21 |
| Synthesis, characterization, optical and magnetic properties of pure and Mn, Fe and Zn doped NiO nanoparticles |
18 |
| Molecular dynamics simulation of Couette and Poiseuille Water-Copper nanofluid flows in rough and smooth nanochannels with different roughness configurations |
17 |
| DFT prediction of band gap in organic-inorganic metal halide perovskites: An exchange-correlation functional benchmark study |
17 |
| Coherent dynamics in cavity femtochemistry: Application of the multi-configuration time-dependent Hartree method |
16 |
| Enhancement of monolayer SnSe light absorption by strain engineering: A DFT calculation |
15 |
| Mesoporous activated carbon from corn stalk core for lithium ion batteries |
13 |
| A study of gamma attenuation property of UHMWPE/Bi2O3 nanocomposites |
13 |
| Ternary NiCoP urchin like 3D nanostructure supported on nickel foam as a catalyst for hydrogen generation of alkaline NaBH4 |
12 |
| High surface area TiO2/SBA-15 nanocomposites: Synthesis, microstructure and adsorption-enhanced photocatalysis |
11 |
| Electronic properties of WS2 and WSe2 monolayers with biaxial strain: A first-principles study |
11 |
| Selective enhancement of single-order and two-order harmonics from He atom via two-color and three-color laser fields |
11 |
| Exact analytical calculations of thermodynamic functions of gaseous substances |
11 |
| Investigation on new equiatomic quaternary Heusler compound CoCrIrSi via FP-LAPW calculations |
11 |
| The interaction between chitosan and tannic acid calculated based on the density functional theory |
10 |
| Gas sensing behavior of metal-phthalocyanines: Effects of electronic structure on sensitivity |
10 |
| Relativistic spinless energies and thermodynamic properties of sodium dimer molecule |
9 |
| Electronic band structure, thermodynamics and optical characteristics of BeO(1-x)A(x)= S, Se, Te) alloys: Insights from ab initio study |
9 |
| Tuning thermoelectric transport in phosphorene through a perpendicular magnetic field |
9 |
| Copper (II) Schiff base-graphene oxide composite as an efficient catalyst for Suzuki-Miyaura reaction |
9 |
| Formation of TiO2 hollow spheres through nanoscale Kirkendall effect and their lithium storage and photocatalytic properties |
9 |
| Confinement synthesis of hierarchical ordered macro-/mesoporous TiO2 nanostructures with high crystallization for photodegradation |
9 |
| A nonvolatile organic resistive switching memory based on lotus leaves |
9 |
| Titanium dioxide-molybdenum disulfide for photocatalytic degradation of methylene blue |
8 |
| Dynamics and vibrational coupling of methyl acetate dissolved in ethanol |
8 |
| Thermodynamic study of interactions between 1-alkanol and butanone |
8 |
| Two names of stability: Spherical aromatic or superatomic intermetalloid cluster [Pd3Sn8Bi6](4-) |
8 |
| Hydrogen storage property of alkali and alkaline-earth metal atoms decorated C-24 fullerene: A DFT study |
8 |
| Dipole and quadrupole polarizabilities and oscillator strengths of spherical quantum dot |
8 |
| On a chlorophyll-caroteinoid coupling in LHCII |
7 |
| Linear absorption spectra of solvated thiouracils resolved at the hybrid RASPT2/MM level |
7 |
| A beyond Born-Oppenheimer treatment of five state molecular system NO3 and the photodetachment spectra of its anion |
7 |
| Dependence of chlorophyll fluorescence quenching on the lipid-to-protein ratio in reconstituted light-harvesting complex II membranes containing lipid labels |
7 |
| Studying the spectral diffusion dynamics of chlorophyll a and chlorophyll b using two-dimensional electronic spectroscopy |
7 |
| Novel Ag2CrO4/Bi2O2CO3 heterojunction: Simple preparation, wide visible-light absorption band and excellent photocatalytic activity |
7 |
| Molecular analysis of selective gas adsorption within composites of ionic polyimides and ionic liquids as gas separation membranes |
7 |
| Zeolitic imidazolate framework-7: Novel ammonia atmosphere-assisted synthesis, thermal and chemical durability, phase reversibility and potential as highly efficient nanophotocatalyst |
7 |
| Molecular dynamics study of the thermal conductivity in nanofluids |
6 |
| Modulation of electronic properties of monolayer InSe through strain and external electric field |
6 |
| Machine learning of two-dimensional spectroscopic data |
6 |
| Structural, optical and photocatalytic studies of Zn doped MoO3 nanobelts |
6 |
| Superior photocatalytic activity of Cu doped NiWO4 for efficient degradation of benzene in air even under visible radiation |
6 |
| Graphene role in improved solar photocatalytic performance of TiO2-RGO nanocomposite |
6 |
| A multilayer multiconfiguration time-dependent Hartree study of the nonequilibrium Anderson impurity model at zero temperature |
6 |
| Perspective on sum frequency generation spectroscopy of ice surfaces and interfaces |
6 |
| Environmental effects on the dynamics in the light-harvesting complexes LH2 and LH3 based on molecular simulations |
6 |
| Phase-space wavepacket dynamics of internal conversion via conical intersection: Multi-state quantum Fokker-Planck equation approach |
6 |
| First-principles investigation on the mechanism of photocatalytic properties for cubic and orthorhombic KNbO3 |
6 |
