Introduction Volatile organic compounds (VOCs) are a significant class of air pollutants that have widespread impacts on environmental pollution and human health. These organic chemicals have a high vapor pressure at room temperature, which means they can easily evaporate into Read more…

Various theoretical approaches based on capture collision theory have been developed to compute the rate coefficients of ion-molecule reactions in the gas phase. These theoretical methods require the electric dipole moment and polarizability of the neutral molecule as input parameters Read more…

These computed molecular parameters, including dipole moment, polarizability, proton affinity, and ionization energy of volatile organic compounds (VOCs), are crucial for the identification and quantification of VOCs in chemical ionization mass spectrometry. These parameters are determined using Density Functional Theory Read more…

Introduction Environmental monitoring is a critical aspect of modern environmental science, aimed at assessing the quality of air, water, and soil to ensure a safe and healthy environment. Gas sensing technology plays a pivotal role in this effort, providing essential Read more…

Introduction In the realm of computational chemistry and materials science, understanding the electronic structure of systems ranging from individual molecules to complex solids is crucial. Several quantum mechanical methods have been developed to address this challenge, with Density Functional Theory Read more…

Volatile Organic Compounds (VOCs) are a diverse group of organic chemicals that have a high vapor pressure at room temperature, leading to significant evaporation and release into the atmosphere. They are emitted from both natural sources, such as vegetation and Read more…