CHEMICAL PHYSICS LETTERS

Information entropy and complexity measure in generalized Kratzer potential

Effect of fluorination on bandgap, first and second order hyperpolarizabilities in lithium substituted adamantane: A time dependent density functional theory

First detection of a key intermediate in the oxidation of fuel + NO systems: HONO

Quantum chemical modeling of iron oxide magnetic nanoparticles functionalized with cytarabine

Improved photocatalytic activity of MWCNT/BiOBr composite synthesized via interfacial covalent bonding linkage

Tuning electronic and optical properties of CsPbI3 by applying strain: A first-principles theoretical study

Design of Gold nanorods Janus membrane for efficient and high-sensitive surface-enhanced Raman scattering and tunable surface plasmon resonance

Niobium pentoxide produced by a novel method microwave assisted combustion synthesis

New perovskite compound La0.885Pb0.005Ca0.11FeO2.95 for gas sensing application

Nitrided TiO2 nanoparticles/nanotube arrays for better electrochemical properties

Penta-BeP2 monolayer: A new 2D beryllium phosphate with a narrow band gap

Tailoring the electronic properties of graphyne/blue phosphorene heterostructure via external electric field and vertical strain

Optical properties of zig-zag and armchair ZnO colloidal nanoribbons

Domain-based local pair natural orbital CCSD(T) calculations of six different S1 structures of oxygen evolving complex of photosystem II. Proposal of multi-intermediate models for the S1 state

Synthesis and characterization of nitrogen-containing hydrothermal carbon with ordered mesostructure

Effect of graphitization degree of electrospinning carbon fiber on catalytic oxidation of styrene and electrochemical properties

Experimental and molecular dynamics study of the ionic conductivity in aqueous LiCl electrolytes

Theoretical study on organic dyes with tunable π-spacers for dye-sensitized solar cells: Inspired by the organic polymer photovoltaics

Exploration of photophysical and photochemical properties of Zinc phthalocyanine-loaded SDC/TPGS mixed micelles

Conjugation of biomolecules onto antimonene surface for biomedical prospects: A DFT study

Two-dimensional methane hydrate: Plum-pudding structure and sandwich structure

Unimolecular dissociation of C6H6-C6F6 complex in N2 bath and comparison with gas phase dynamics

Physical properties and stepwise dissociation of Halon 2402 under external electric field

Study the effect of crystal structure on radiative vacancy transfer probabilities from L3 to Mi, Ni and Oi subshells

Quantum chemical exploration of new π-electron systems: Capsule-formed dimers of polycyclic aromatic hydrocarbons

Thermally activated delayed fluorescence in dibenzothiophene sulfone derivatives: Theory and experiment

Three-dimensional simulation study on the aggregation behavior and shear properties of magnetorheological fluid

Geometry and bonding of small binary boron-aluminum clusters BnAln (n = 1–7): Electron donation and interlocking aromaticity

Gold nanorod and its impacting on latent membrane protein LMP1: A molecular dynamics approach

Probing role of shell thickness in the optical response of core-shell nanorods

The presence of two different central atoms increases the strength of Lewis-Brønsted superacids

The Ability of a Tetrel Bond to Transition a Neutral Amino Acid into a Zwitterion

Cation spectra of p-chloroanisole and the heavy atom effect on ionization energy

A theoretical investigation of sugar and phosphate contributions to the activation barriers of guanine methylation by carcinogenic methane diazonium ion

Synthesis and enhanced photocatalytic activity of {1 01¯0} faceted hexagonal YBO3

Lineshape analysis of perchlorate anions on manganese(III) porphyrin and observing nanoscopic water environments

Tunable WLED with UV chip based on all-inorganic perovskite quantum dots

Understanding the Raman spectroscopic quantification and dissolving behaviors of CO2 for the CO2–H2O system from water structure

Voltage-assisted SILAR deposition of CdSe quantum dots into mesoporous TiO2 film for quantum dot-sensitized solar cells

Unexpected change in NOE with increasing temperature: Crosstalk between chemical exchange and cross relaxation in a NiN2S2 complex

Surface and structural studies in a PbCrO4 Liesegang pattern with revert spacing

Response of the DFT study to the calculations of selected microdissociation constants of anthranilic acid and its derivatives

Formation of carbon dioxide clathrate hydrate from amorphous ice with warming

Exploring indole channeling in tryptophan synthase using steered molecular dynamics simulation

Implementation of state-averaged MCSCF method to RISM- and 3D-RISM-SCF schemes

Unraveling the intrinsic magnetic property of triangular zigzag edge bilayer graphene nanoflakes: A first-principles theoretical study

Enhancement of photostability and fluorescence quantum yield of DXP in solid state by using mixed solvent