@article{dsouza_vashaee_2023, title={Cooperative Pseudo Jahn Teller distortion derives phase transitions in bismuth oxide}, volume={299}, ISSN={["1879-3312"]}, DOI={10.1016/j.matchemphys.2023.127534}, abstractNote={Bismuth oxide exhibits a complex array of structures with a broad range of properties of various technological importance. We derive the phase transition pathway using the in-situ heating X-ray diffraction data, evidencing four polymorphs of α, β, δ, and γ. We prove that the observed phase transitions are due to the cooperative pseudo-Jahn-Teller distortion in the crystal originating from mixing the ground state Bi6s and excited Bi6p states. Using the electron localization function and crystal orbital theory, we explore the role of the Bi3+ lone pair in the second-order phase transition. It is found that the O2p states have a critical role in stabilizing the lone pair activity, which leads to a pseudo-Jahn Teller distortion cooperatively inducing the phase transition.}, journal={MATERIALS CHEMISTRY AND PHYSICS}, author={Dsouza, Kelvin and Vashaee, Daryoosh}, year={2023}, month={Apr} }
 @article{dsouza_vashaee_2022, title={EMReact: a tool for modelling electromagnetic field induced effects in chemical reactions by solving the discrete stochastic master equation}, ISSN={["1362-3028"]}, DOI={10.1080/00268976.2022.2152744}, abstractNote={The effects of electromagnetic fields (EMF) have been widely debated concerning their role in chemical reactions. Reactions, usually took hours or days to complete, have been shown to happen a thousand times faster using EMF radiations. This work develops a formalism and a computer program to evaluate and quantify the EMF effects in chemical reactions. The master equation employed in this program solves the internal energy of the reaction under EMFs while including collisional effects. Multiphoton absorption and emission are made possible with the transitioning energy close to the EMF and are influenced by the dielectric properties of the system. Dimethyl Sulfoxide and Benzyl Chloride are simulated under different EMF intensities. The results show that EMF absorption is closely related to the collisional redistribution of energy in molecules. The EMF effect can be interpreted as a shift of the thermodynamic equilibrium. Under such nonequilibrium energy distribution, the ‘temperature’ is not a reliable quantity for defining the state of the system. GRAPHICAL ABSTRACT}, journal={MOLECULAR PHYSICS}, author={Dsouza, Kelvin and Vashaee, Daryoosh}, year={2022}, month={Dec} }
 @misc{nozariasbmarz_collins_dsouza_polash_hosseini_hyland_liu_malhotra_ortiz_mohaddes_et al._2020, title={Review of wearable thermoelectric energy harvesting: From body temperature to electronic systems}, volume={258}, ISSN={["1872-9118"]}, url={https://publons.com/publon/30967440/}, DOI={10.1016/j.apenergy.2019.114069}, abstractNote={Global demand for battery-free metrics and health monitoring devices has urged leading research agencies and their subordinate centers to set human energy harvesting and self-powered wearable technologies as one of their primary research objectives. After an overview of wearables market trends, different active and passive methods of body energy harvesting for powering low-consumption electronic devices are introduced, and challenges of device fabrication are discussed. The discussion continues with the primary emphasis on thermoelectric generators for body heat harvesting. The physiological aspects of the human body involved in heat generation are elaborated. System requirements and the influence of different parameters on the performance of thermoelectric generators are studied at the material, device, and system levels. Finally, the advancements in the development of rigid and flexible thermoelectric generators for wearable and textile integration are presented.}, journal={APPLIED ENERGY}, author={Nozariasbmarz, Amin and Collins, Henry and Dsouza, Kelvin and Polash, Mobarak Hossain and Hosseini, Mahshid and Hyland, Melissa and Liu, Jie and Malhotra, Abhishek and Ortiz, Francisco Matos and Mohaddes, Farzad and et al.}, year={2020}, month={Jan} }
 @article{nozariasbmarz_dsouza_vashaee_2018, title={Field induced decrystallization of silicon: Evidence of a microwave non-thermal effect}, volume={112}, ISSN={0003-6951 1077-3118}, url={http://dx.doi.org/10.1063/1.5020192}, DOI={10.1063/1.5020192}, abstractNote={It is rather strange and not fully understood that some materials decrystallize when exposed to microwave radiation, and it is still debatable if such a transformation is a thermal or non-thermal effect. We hereby report experimental evidences that weight the latter effect. First, a single crystal silicon wafer exposed to microwaves showed strong decrystallization at high temperature. Second, when some areas of the wafer were masked with metal coating, only the exposed areas underwent decrystallization. Transmission electron microscopy analysis, x-ray diffraction data, and thermal conductivity measurements all indicated strong decrystallization, which occurred in the bulk of the material and was not a surface effect. These observations favor the existence of a non-thermal microwave effect.}, number={9}, journal={Applied Physics Letters}, publisher={AIP Publishing}, author={Nozariasbmarz, Amin and Dsouza, Kelvin and Vashaee, Daryoosh}, year={2018}, month={Feb}, pages={093103} }