CHEMICAL PHYSICS

Novel Ag2CrO4/Bi2O2CO3 heterojunction: Simple preparation, wide visible-light absorption band and excellent photocatalytic activity

Two names of stability: Spherical aromatic or superatomic intermetalloid cluster [Pd3Sn8Bi6]4−

Molecular dynamics on laccase from Trametes versicolor to examine thermal stability induced by salt bridges

Fluorescent detection of ascorbic acid using glutathione stabilized Au nanoclusters

Conversion mechanism and isomeric preferences of the cis and trans isomers of anti-cancer medicine carmustine; A double hybrid DFT calculation

Structural, optical and magnetic properties of cobalt doped hematite nanoparticles

The Al, Ga and Sc dopants effect on the adsorption performance of B12N12 nanocluster toward pnictogen hydrides

High-resolution spectral analysis of hybrid A/B-type band of 1,3-butadiene at 6.2 μm using an EC-QCL coupled with cavity ring-down spectroscopy

Fate of protected HBT based chemodosimeters after undergoing deprotection: Restoration of ESIPT or generation of emissive phenoxide?

Preparation and properties of TiO2/illite composites synthesized at different hydrothermal pH values

Theoretical investigation of storage capacity of hydrocarbon gas in sH hydrate

Understanding of structures, dynamics, and hydrogen bonds of imidazolium-based ionic liquid mixture from molecular dynamics simulation

Effect of novel anchoring groups on the electronic and optical properties of water-splitting metal-free dye molecules: A first-principles investigation

Accurate potential surfaces for the first three lowest states of reaction O(3P) + C2(a3Πu) → CO(X1Σ) + C(1D)

Multi-spectroscopic approaches combined with theoretical calculation to explore the intermolecular interaction of telmisartan with bovine serum albumin

A DFT approach for theoretical and experimental study of structure, electronic, Hirshfeld surface and spectroscopic properties of 12-(4-bromophenyl)-2-(prop-2-ynyloxy)-9,10-dihydro-8H-benzo[a]xanthen-11(12H)-on single crystal

Effects of phosphate on drug solubility behavior of mixture ibuprofen and lidocaine

Calculation of cross second virial coefficients using ab initio intermolecular potential energy surfaces for dimer H2-N2

Anharmonic effect of the reactions related to cyano radical as reactant in fuel combustion mechanism

Force induced removal of an encapsulated semi-flexible polymer from single walled carbon nanotube

Uniformity ansatz for inverse dielectric function of spatially restricted nonlocal polar medium as a novel approach for calculation of electric characteristics of ion–solvent system

Effect of addition of cerium (III) nitrate hexahydrate on gamma ray interaction properties in acetone at various gamma energies obtained by Compton scattering technique

Colloidal stability of silica and graphite in aqueous suspensions

Spin – Orbit interaction in Yb3+ – Ground level and nephelauxetic effect in crystals

Theoretical model in cylindrical coordinates to describe dynamic interfacial tension determination with spinning drop tensiometry

Theoretical study of the conditional non-monotonic off rate dependence of catalytic reaction rates in single enzymes in the presence of conformational fluctuations

Visualising the role of non-perturbative environment dynamics in the dissipative generation of coherent electronic motion

Self-assembly of doxorubicin and a drug-binding peptide studied by molecular dynamics

Aldehyde-Derivatized Indoles as Fluorescent Probes for Hydration Environments

Tuning the electronic properties of GaS monolayer by strain engineering and electric field

Thermal stability of Al-Cu-Fe-Cr-Ni high entropy alloy bulk and nanoparticle structure: A molecular dynamics perspective

Synthesis, characterization and spectroscopic studies of surfactant loaded antiulcer drug into Chitosan nanoparticles for interaction with bovine serum albumin

Weldability modification of conductive silver adhesion for piezoelectric composite material by co-doping of metal material and oxide material

Size effect and identified superior functional units enhancing second harmonic generation responses on the II-IV-V2 type nonlinear optical crystals

Effect of magnetic field on specific heat and magnetic susceptibility of biased bilayer graphene: A full band approach

Transverse electric field dependence of charge mobility in end-on oriented polymer structures

Exploring the opto-electronic and charge transfer nature of F-BODIPY derivatives at molecular level: A theoretical perspective

A spin density functional calculations in electronic structures and magnetic properties of transition metal doped GaP

Correlations of computational ionization energy with experimental oxidation potential and with antioxidant efficiencies in catechins

Effects of surface rates for the series reaction A→ B→ C on successive separated spherical sites

Isotopic evidences of the preferential coordination between 12CO2 and urease enzyme

Nonadiabatic conical nodes are near but not at an elliptical conical intersection

Another physical expression of the entropy for an ideal photon gas

Interactions of promazine with selected biomolecules: Photophysical and computational investigation

Hydride transfer tunneling-ready-state structure as a function of donor-acceptor distance: A full gating coordinate for the vibrational tunneling-ready-state

Superatomic Anion Al6O2- and the Prospect for Cluster Assembled Crystals

Electrolyte in heterogeneous water-glucose mixtures: A view from experiment and molecular modeling