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Browsing by Author Lourderaj, Upakarasamy

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Issue DateTitleAuthor(s)
2010-10-13Chemical Dynamics Simulations of CO2 in the Ground and First Excited Bend States Colliding with a Perfluorinated Self-Assembled MonolayerLourderaj, Upakarasamy
2023-07Classical and quantum dynamical study of the thermal denitrogenation of 1-pyrazolineM, Uday Sankar; Lourderaj, Upakarasamy
2025-07Computational investigation of diradical pathways of the transformation of trans-divinylcyclobutane to 4-vinylcyclohexene and 1,5-cyclooctadieneBanerjee, Swastika; Lourderaj, Upakarasamy
2025-11Computational investigation of mechanisms and dynamics of nucleophilic substitution reactionsDutta, Siddharth Sankar; Lourderaj, Upakarasamy
2022-04-12Computational studies of aromatic substitution and gas-surface reactionsSharma, Nishant; Lourderaj, Upakarasamy
2023-07Computational studies of isomerization and hydrolysis of N2O4Dhiman, Anshika; Lourderaj, Upakarasamy
2025-07Computational studies of nucleophilic substitution at nitrogen center : reaction of NH2Cl with C2H5O-Das, Shreya; Lourderaj, Upakarasamy
2022-11-30Computational studies of the mechanisms and dynamics of chemical reactionsYadav, Komal; Lourderaj, Upakarasamy
2018-06-05Computational study of proton transfer in diformyl dipyprromethanes and denitrogentation of 1-pyrazolinesPradhan, Renuka; Lourderaj, Upakarasamy
2025-07Gas phase formation of interstellar formamideU P, Huda Nisma; Lourderaj, Upakarasamy
2010-08-18Higher-accuracy schemes for approximating the Hessian from electronic structure calculations in chemical dynamics simulationsLourderaj, Upakarasamy
2014-03-06A Load-Balancing Force Decomposition Scheme for Parallel Simulation of Chemical Dynamics with Multiple Inter-atomic Force ModelsLourderaj, Upakarasamy
2022-06-20Machine learning for chemical dynamics simulationsBarethiya, Shrishti; Lourderaj, Upakarasamy
2023-08Machine learning representation of potential energy surfaces and energy transfer in gas-surface scatteringBiswas, Rupayan; Lourderaj, Upakarasamy
2025-07Machine learning studies on the thermal denitrogenation of 1-pyrazolineSahu, Prayag Ranjan; Lourderaj, Upakarasamy
2013-08-23Modeling the formaldehyde–graphene interaction using a formaldehyde–pyrene systemDoddaa, Leela S.; Lourderaj, Upakarasamy
2026-06Non-statistical dynamics in the thermal deazetization of 2,3-diazabicyclo[2.2.1]hept-2-ene, implementation of periodic boundary conditions in Venus and hydrolysis of N₂O₅ on ice surfaceOzasvita; Lourderaj, Upakarasamy
2023-07Non-statistical isomerization dynamics in guanidine and photodissociation dynamics of methanolSeal, Aniruddha; Lourderaj, Upakarasamy
2026-06Photodissociation dynamics of methanol and propanalMandal, Suman Kumar; Lourderaj, Upakarasamy
2025-07Photodissociation dynamics of methanol dication and ethanol dicationRaj, Ritu; Lourderaj, Upakarasamy
Showing results 1 to 20 of 23  next >