Exploring the Role of Functional Groups in Modulating NO and CO Adsorption and Diffusion in 2D (Zn)MOF-470: A Multiscale Computational Study

Protonation of gabapentin: Ion mobility spectrometry and computational study

The atmospheric relevance of primary alcohols and imidogen reactions

New Platinum Bimetallic Surfaces, M/Pt(111) and Pt/M/Pt(111) (M = Mo, Zn, and Co), for Furfural Adsorption

Full Solution Process of a Near-Infrared Light-Emitting Electrochemical Cell Based on Novel Emissive Ruthenium Complexes of 1,10-Phenanthroline-Derived Ligands and a Eutectic Alloy as the Top Electrode

Multi-scale computational investigation of Ag-doped two-dimensional Zn-based MOFs for storage and release of small NO and CO bioactive molecules†

Impact of a single water molecule on the atmospheric oxidation of thiophene by hydroperoxyl radical

A theoretical investigation of the possible mechanisms for detection the copper ions by a retinal-base sensor

Mathematical model evaluating for degradation of azo dye in contaminated water by UV/persulfate process

Quantum chemical design of near-infrared retinal-based pigments and evaluating their vibronic/electronic properties

Exploring and modeling the ion mobility spectrometry of perindopril: Example of protonation-dissociation reactions in large molecules

A computer‑aided method for controlling chemical resistance of drugs using RRKM theory in the liquid phase

Atmospheric reaction of hydrazine plus hydroxyl radical

Chemical insights into the atmospheric oxidation of thiophene by hydroperoxyl radical

Atmospheric reaction of methyl mercaptan with hydroxyl radical as an acid rain primary agent

Complete degradation of glyoxal by NO radicals through two steps: The first at high-temperatures and the second at low-temperatures

Computational Study on the Kinetics and Mechanisms of Unimolecular Reactions of (Z)-(Z)-N-(λ5-phosphanylidene) Formohydrazonic Formic Anhydride: Intramolecular aza-Wittig Reaction in Competition with Mumm Rearrangement

Ground state potential energy surface of methanimine plus 3NH reaction: Rates of atmospheric reactions and validated mechanisms

A computational study on multiple formaldehyde complexes and their possible chemical reactions as well as the catalytic effect in the gas phase

Theoretical prediction of proton and electron affinities, gas phase basicities, and ionization energies of sulfinamides

Kinetics and oxidation mechanism of pyrene initiated by hydroxyl radical. A theoretical investigation

Atmospheric reaction pathways of methanimine and nitroxyl: a theoretical study

Atmospheric reactions of glyoxal with NO2 and NH2 radicals: Hydrogen abstraction mechanism and natural bond orbital analysis

Separation of Formic Acid from Aqueous Solutions by Liquid Extraction Technique at Different Temperatures

Structural Investigation, Proton and Electron Affinities, Gas Phase Basicities, and Ionization Energies of Captopril

Kinetic and mechanisms of methanimine reactions with singlet and triplet molecular oxygen: Substituent and catalyst effects

Comparison of atmospheric reactions of NH3 and NH2 with hydroxyl radical on the singlet, doublet and triplet potential energy surfaces, kinetic and mechanistic study

Facile synthesis and characterization of Sc2O3 nanoparticles for electrocatalytic oxidation of ethanol: Cyclic voltammetry and chronoamperometry studies

Investigation of Structural and Optoelectronic Properties of Sc2O3 Nanoclusters: A DFT Study

Investigation of unimolecular reaction for C–H and N–H bonds fission in aniline by calculation Arrhenius parameters with RRKM method and analysis of NBO and HOMO, LUMO orbitals

Mechanistic investigation of the atmospheric reaction of NH2 with NO2 and study of the catalytic efects of water molecule on kinetic path

Calculation of Arrhenius parameters by the RRKM method for the carbon–hydrogen bond fission reaction of fluorobenzene

New trace of secondary organic aerosol from oxidation of acetonitrile

Theoretical study on the mechanism of the N2H4 plus O2 reaction on the singlet and triplet potential energy surfaces

What is the copper thin film thickness effect on thermal properties of NiTi/Cu bi-layer?

Comparison of the mechanical properties of NiTi/Cu bilayer by nanoindentation and tensile

Organic and Total Mercury Concentration in Fish Muscle and Thermodynamic Study of Organic Mercury Extraction in Fish Protein

Computational Study of the Mechanism, Reaction Rate and Thermochemistry of Atmospheric Oxidation of Methylamine with Singlet Oxygen

Mechanistic and energetic study of the atmospheric reaction of hydrosulfinyl and mercapto radicals

Synthesis, characterization and electrical properties of SnO2/CuO nanocomposite

Kinetic study on degradation of tylosin in aqueous media using potassium peroxydisulfate in the presence of immobilized nanosilver

A theoretical DFT study on the stability of imidazopyridine and its derivatives considering the solvent effects and NBO analysis

Removal of tylosin from aqueous solution by UV/nano Ag/S2O8 2− process : Influence of operational parameters and kinetic study

The Kinetic and Thermodynamic Study for Decolorization of Congo red from Aqueous Solution Using Electrocoagulation Process N.

Mechanism and rate constants for ammonia photochemical oxidation with O2 on the singlet and triplet potential energy surfaces

Theoretical study on the mechanism of CH 3 NH 2 and O 3 atmospheric reaction

Computational mechanistic study of the gas phase oxidation of methanol with ozone

Computational mechanistic investigation of the gas phase C2H4 + CO reaction on the singlet and triplet potential

Theoretical study on the mechanism and thermodynamic of methanethiol and ozone reaction

Computational study on the mechanism and thermodynamic of atmospheric oxidation of HCN with ozone

Theoretical study on the gas phase reaction mechanism of acetylene with nitrous oxide

Mechanism and Thermodynamics of multichannel 1:1 ammonia and ozone tropospheric oxidation reaction

Theoretical study on the mechanism and kinetics of acetaldehyde and hydroperoxyl radical: An important atmospheric reaction

Computational mechanistic study of methanol and molecular oxygen reaction on the triplet and singlet potential energy surfaces

prediction of mechanism and thermodynamic properties of H2S+O3 atmospheric reaction

Chemical Ionization of Thiosemicarbazide; Ion Mobility Spectrometry and Theoretical Calculations

Experimental and Theoretical Investigation of 5-aminoindole Chemical Ionization

The atmospheric reaction of HS + HOCl: mechanistic and thermodynamic viewpoints

The reaction of CH2OH + NH2 in the gas phase

The gas phase reaction of CH2CH2OH + NH2: A computational study

Theoretical study on the gas phase rate constants of NO+ HO2 reaction

Mechanistic and kinetic study on the reaction of hydrazine with hydroxyl radical

Formation of NxO(x=1,2) in the gas phase. Theoretical study of methylenimine and Nitroxyl reaction

Theoretical study of substituent effects on the barrier energy of CH2NH + NO reaction in gas phase

Theoretical Study On The Reaction Mechanism Of NH And HO3

Theoretical study on the mechanism of the glyoxal plus O atom reaction on the singlet potential energy surfaces

Atomic determinants for inducing β conformation in protein structure

Theoretical investigation on gas-phase reaction of C2H6 with HO2

Theoretical study on the atmospheric reaction of Hydroxycyclohexadienyl with acetylene using DFT calculations

Synthesis of SnO2/CuO nanocomposite and evaluation of its antibacterial activity against human pathogens

Effect of copper content on tensile mechanical properties of ternary NiTiCu alloy nanowire: Molecular dynamics simulation

CH3NH2 – O3 1:1 complexes: An ab initio Study

NH2-OH 1:1 Complexes: An ab Initio Study

Theoretical Investigation of furfuryl alcohol fuel and oxygen oxidizer efficiency as propellant