M.Sc., Ph.D., Postdoc from USA, Saudi Arabia & IIUCNN
Assistant Professor- Chemistry (UGC)
Area of Interest:
Theoretical & Computational Chemistry
Mobile:
+91-8281915276
E-mail:
psajujoseph@gmail.com
M.Sc. (Chemistry): School of Chemical Sciences Mahatma Gandhi University, India Ph.D. Theoretical and Computational Chemistry: University of Coimbra, Portugal Post-Doc : Center for Photochemical Sciences, BGSU, OHIO, United States of America Post-Doc : KAUST Solar Center, KAUST, KSA Post-Doc : IIUCNN, Mahatma Gandhi University, India
My research focuses on theoretical and computational studies of molecular systems, covering both energetic and dynamic aspects. I use state-of-the-art electronic structure methods (Ab initio, DFT, Configuration Interaction, Coupled-Cluster and Møller-Plesset perturbation theories) in combination with a wide variety of techniques from quantum mechanics to molecular dynamics, to solve relevant problems in chemistry, physics, molecular biology, nanotechnology, and materials science.
Selected Publications
Joseph, S.; Varandas, A. J. C., ” Ab initio based DMBE potential energysurface for the ground electronic state of the C2H molecule”, J. Phys. Chem. A 2010, 114, 2655-2664.
Joseph, S.; Ravva, M. K.; Bredas, J.-L., “Charge-transfer dynamics in the lowest excited state of a pentacene-fullerenecomplex: Implications for organic solar cells.”, J. Phys. Chem. Lett. 2017, 8(20), 5171-5176
Joseph, S.; Ravva, M. K.; Davis, B. A.; Thomas, S.; Kalarikkal, N., “Theoretical study on un derstanding the effects of core structure and energy level tuning on efficiency of nonfullerene acceptors in organic solar cells.”, Adv. Theory Simul. 2021, 4, 2100019
Joseph, S.; Thomas, S.; Mohan, J.; Kumar, A. S.; Jayasree, S. T.; Thomas, S.; Kalarikkal, N., “Theoretical study on tuning band gap and electronic properties of atomically thin nanos tructured MoS2/metal cluster heterostructures.”, ACS Omega 2021, 6, 6623-6628
Joseph, S.; Varandas, A. J. C., “Accurate double many-body expansion potential energy surface for the lowest singlet state of methylene. “, J. Phys. Chem. A 2009, 113(16), 4175-4183.
Joseph, S.; Caridade, P. J. S. B.; Varandas, A. J. C., “Quasiclassical trajectory study of the C(1D)+H2 reaction and isotopomeric variants: Kinetic isotope effect and CD/CH branching ratio”, J. Phys. Chem. A 2011, 115(27), 7882-7890
Joseph, S.; Varandas, A. J. C., ” Accurate MRCI and CC study of the most relevant stationary points and other topographical attributes for the ground-state C2H2 potential energy surface “, J. Phys. Chem. A 2010, 114(50), 13277-13287.
Joseph, S.; Mohan, J.; Lakshmy, S.; Thomas, S.; Chakraborty, B.; Thomas, S.; Kalarikkal, N., “A review of the synthesis, properties, and applications of 2D transition metal dichalco genides and their heterostructures”, Mater. Chem. Phys. 2023, 297, 127332
Academic Achievements
15 years of research experience in theoretical and computational modeling of functional materials
In depth knowledge of Ab initio electronic structure and Molecular Dynamics simulations
Experience in LINUX, Parallel programing, and High Performance Computing
