2023
Molecular modeling and simulation of transition metal-doped molybdenum disulfide biomarkers in exhaled gases for early detection of lung cancer
2021
Defective GaAs nanoribbon-based biosensor for lung cancer biomarkers: a DFT study
2018
Computational investigation of the molecular conformation-dependent binding mode of (E)-beta-farnesene analogs with a heterocycle to aphid odorant-binding proteins
Estimation of the thermal and photochemical stabilities of pheromones
2016
Computer-aided rational design of novel EBF analogues with an aromatic ring
Quantum chemical study on the stability of honeybee queen pheromone against atmospheric factors
2014
Modeling the selectivity of indoor pollution gases over N2 on covalent organic frameworks
2013
Theoretical studies of the interaction between enflurane and water
2012
"UV-spectroscopy, electronic structure and ozonolytic reactivity of sesquiterpenes: a theoretical study"
2007
Influence of different transition metals in phthalocyanines on their interaction energies with volatile organic compounds: an experimental and computational study