Research

Research Interests

• Time dependent quantum wave packet (TDQWP) dynamics studies: I am interested in characterizing bound and quasi-bound states of molecular ions (eg: [HO2]+ ) of astrophysical importance. For this work, ground electronic state is used and calculations should be done within the framework of TDQWP method using ground state potential energy surfaces (PESs). The interest of such a study arose due to the detection of bound ions in the interstellar media. Artificial neural networks can also be incorporated to construct the PESs.

• Ion-molecule scattering dynamics /  Molecular dynamics studies: Im also interested in theoretical studies on nonadiabatic dynamics of ion-molecule collisions of triatomic system of astrophysical and atmospheric importance. An accurate wavefunction based electronic structure calculations is carried out first to construct multi-dimensional potential energy surfaces. First few low-lying electronic states are computed as the dynamics of the system usually proceeds through the break-down of Born - Oppenheimer approximation. The nuclear dynamical studies are then performed using vibronic model Hamiltonian whose potential is derived from an appropriate diabatization (quasidiabatization) procedure. These quasidiabatic electronic PESs can then be used to compute the dynamical attributes. The result can be used to make direct comparisons with experimental results.

• Molecular Docking studies: Another area of my research interest is to carry out molecular modeling studies to get an insight into ligand–protein interactions that are responsible for the drug activities (eg: antimalarial activities). Machine learning tools can also be incorporated for this studies in later stages.       

Research Publications

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S. Shurooque Kanneth, V. C. Saheer and Lakshmi Chakkumkumarath, "1,4-Dihydropyridine-based FA1 site-specific fluorescent probes for the selective detection and quantification of HSA levels in biofluids",Analyst (Royal Society of Chemistry Journal), 2024, DOI: 10.1039/d4an00881b

Jais Kurian, Anvesh Ashtam, Akila Kesavan, Saheer V C, Dulal Panda, Muraleedharan K M, Hybridization of the Pharmacophoric Features of Discoipyrrole C and Combretastatin A-4 Towards New Anticancer Leads, ChemMedChem, 2023. DOI: 10.1002/cmdc.202300081

Marko Gacesa, B Murali Krishnan, Saheer V C and Mariam Alraie, Scattering cross sections for O(3P), C(3P), and H colliding with a CO2 molecule for planetary aeronomy, EGU General Assembly 2023, Vienna DOI: 10.5194/egusphere-egu23-13860

T K Jithinraj, V C Saheer and Lakshmi C,"Chiral 8-amino BODIPY-based fluorescent probes with site selectivity for the quantitative detection of HSA in biological samples", Analyst, 2023, DOI: 10.1039/D2AN01525K 

Muraleedharan K M, Ramshad K, V C Saheer, Varsha Kumari, Mohammad Anas, Ashan Manhas, Niti Kumar "Adenine-modification at C-7 as a viable strategy to potentiate the antimalarial activity of quinolones", ChemMedChem, Volume 16, November 2021, Pages 1-12, 10.1002/cmdc.202100472

K.K. Thasneema, Mohamed Shahin Thayyil, Tancia Rosalin, K.K. Elyas, T. Dipin, Pramod K. Sahu, N.S. Krishna Kumar, V.C. Saheer, Mouslim Messali, Taibi Ben Hadda, "Thermal and spectroscopic investigations on three phosphonium based ionic liquids for industrial and biological applications", Journal of Molecular Liquids, Volume 307, 112960, 2020. DOI: 10.1016/j.molliq.2020.112960 

V C Saheer and Sanjay Kumar, "H++ O2 system revisited: four-state quasidiabatic potential energy surfaces and coupling potentials", J. Chem. Sci,  DOI:10.1007/s12039-018-1531-3, 2018

Thasneema K. K., M. Shahin Thayyil, Krishna Kumar N. S., Govindaraj G., and V. C. Saheer "Conductivity relaxation and charge transport of trihexyl tetradecyl phosphonium dicyanamide ionic liquid by broadband dielectric spectroscopy" AIP Conference Proceedings 1942, 070031 (2018); DOI:10.1063/1.5028829

Thasneema K K, Shabeeba P, Mohamed Shahin T, Pillai Mahadevan P, Krishna Kumar N, Sreekala Govindaraj G, V C Saheer,  Nighil Nath MP: "Dielectric relaxation and electrochemical studies on trihexyl tetradecyl phosphonium chloride [P14,6,6,6][Cl] ionic liquid", Journal of Molecular Liquids, Volume 252,  2018, Pages 488-494. DOI:10.1016/j.molliq.2017.12.146 

Divya T T, Ramshad K,  V C Saheer,  C Lakshmi :  "Self-reversible mechanochromism and aggregation induced emission in neutral triarylmethanes and their application in water sensing" New J. Chem., 2018, 42, 20227-20238. DOI:10.1039/C8NJ04479A 

V C Saheer and Sanjay Kumar "Ab initio adiabatic and quasidiabatic potential energy surfaces of H++ CO system: A study of the ground and the first three excited electronic states",  The Journal of chemical physics 144 (2), 2016, DOI:10.1063/1.4939674

V C Saheer and Sanjay Kumar  "Nonadiabatic dynamics of H++O2 system using coupled potential energy surfaces" (Manuscript under preparation)

V C Saheer and Sanjay Kumar, "Time-dependent quantum wave-packet dynamics studies for the characterization of bound and quasibound states of [HO2]+ ions"  (Manuscript under preparation)

V C Saheer and Sanjay Kumar, "Quantum dynamics of H+ + CO system using three coupled potential energy surfaces" (Manuscript under preparation)