Main profile

Upakarasamy Lourderaj

School: 

Chemical Sciences

Designation: 

Associate Professor

Education: 

PhD in 2004 from Indian Institute of Technology, Kanpur, India

Postdoctoral Research Associate at Texas Tech University (2004 - 2008)

Specialisation: 

Theoretical and Computational Chemistry

Publications: 

26. Mechanisms and dynamics of protonation and lithiation of ferrocene
N. Sharma, J. K. Ajay, K. Venkatasubbaiah, and U. Lourderaj, Phys. Chem. Chem. Phys. 17, 22204 (2015)

25. Photoenolization via excited state double proton transfer induces "turn on" fluorescence in diformyl diaryl dipyrromethane
K. C. G. Sreedevi, A. P. Thomas, K. H. Aparna, R. Pradhan, M. L. P. Reddy, U. Lourderaj, and A. Srinivasan, Chem. Comm. 50, 8667 (2014)

24. The VENUS/NWChem software package. Tight coupling between chemical dynamics simulations and electronic structure theory
U. Lourderaj, R. Sun, S. C. Kohale, G. L. Barnes, W. A. de Jong, T. L. Windus, and W. L. Hase, Comp. Phys. Comm. 185, 1074 (2014)

23. Modeling the Formaldehyde-Graphene Interaction Using a Formaldehyde-Pyrene System
L. S. Dodda and U. Lourderaj, Phys. Chem. Chem. Phys. 15, 17479 (2013)

22. Simulation Studies of the Cl − + CH3I SN2 Nucleophilic Substitution Reaction: Comparison with Ion Imaging Experiments
J. Zhang, U. Lourderaj, R. Sun, J. Mikosch, R. Wester, and W. L. Hase, J. Chem. Phys. 138, 114308 (2013)

21. Chemical Dynamics Simulations of CO2 in the Ground and First Excited Bend States Colliding with a Perfluorinated Self-Assembled Monolayer
J. J. Nogueira, S. A. Vazquez, U. Lourderaj, W. L. Hase, and E. Martinez-Nunez, J. Phys. Chem. C. 114, 184455 (2010)

20. Higher-accuracy Schemes for Approximating the Hessian from Electronic Structure Calculations in Chemical Dynamics Simulations
H. Wu, M. Rahman, J. Wang, U. Lourderaj, W. L. Hase, and Y. Zhuang, J. Chem. Phys. 133, 074101 (2010)

19. Cyclohexane Isomerization. Unimolecular Dynamics of the Twist Boat Intermediate
K. Kakhiani, U. Lourderaj, W. Hu, D. Birney, and W. L. Hase, J. Phys. Chem. A 113, 4570 (2009)

18. A Ubiquitous Tool for Education in Chemical Dynamics Simulations
Y. Zhuang, W. L. Hase, P. Khadka, U. Lourderaj, and S. Baidya, Ubiquitous Learning: An International Journal 1, 57 (2009)

17. Theoretical and Computational Studies of Non-RRKM Unimolecular Dynamics
U. Lourderaj and W. L. Hase, J. Phys. Chem. A 113, 2236 (2009). Centennial Feature Article

16. Quantum Chemical Calculations of the Cl− + CH3I Potential Energy Surface
J. X. Zhang, U. Lourderaj, S. V. Addepalli, W. A. deJong, and W. L. Hase, J. Phys. Chem. A 113, 1976 (2009)

15. Potential Energy Surface and Unimolecular Dynamics of Stretched n-Butane
U. Lourderaj, J. L. McAfee, and W. L. Hase, J. Chem. Phys. 129, 094701 (2008)
This paper was selected for the September 15, 2008 issue of the Virtual Journal of Biological Physics Research. The Virtual Journal is an edited compilation of links to articles from participating publishers, covering a focused area of frontier research.

14. A Grid-Based Cyber Infrastructure for High Performance Chemical Dynamics Simulations
K. Prashant, Y. Zhuang, U. Lourderaj, and W. L. Hase, Journal of Systemics, Cybernetics and Informatics 6, 10 (2008)

13. Classical Trajectory Simulations of Post-Transition State Dynamics
U. Lourderaj, K. Park, and W. L. Hase, Int. Rev. Phys. Chem. 27, 361 (2008)

12. Chemical Dynamics Simulations of Energy Transfer in Collisions of Protonated Peptide-Ions with Perfluorinated Alkylthiol Self-Assembled Monolayer Surfaces
L. Yang, O. A. Mazyar, U. Lourderaj, J. Wang, M. T. Rodgers, E. Martinez-Nunez, S. V. Addepalli, and W. L. Hase, J. Phys. Chem. C 112, 9377 (2008)

11. Imaging Nucleophilic Substitution Dynamics
J. Mikosch, S. Trippel, C. Eichhorn, R. Otto, U. Lourderaj, J. X. Zhang, W. L. Hase, M. Weidemuller, and R. Wester, Science 319, 183 (2008)
This paper was selected for "Year in Review" issue in Chemical and Engineering News that was published on December 22, 2008. This issue highlights the most significant research in chemical sciences during the year 2008.

10. Representing and Selecting Vibrational Angular Momentum States for Quasiclassical Trajectory Chemical Dynamics Simulations
U. Lourderaj, E. Martinez-Nunez, and W. L. Hase, J. Phys. Chem. A 111, 10292 (2007)

9. A Direct Dynamics Trajectory Study of F− + CH3OOH Reactive Collisions Reveals a Major Non-IRC Reaction Path
J. G. Lopez, G. Vayner, U. Lourderaj, S. V. Addepalli, S. Kato, W. A. deJong, T. L. Windus, and W. L. Hase, J. Am. Chem. Soc. 129, 9976 (2007)

8. Direct dynamics simulations using Hessian-based predictor-corrector integration algorithms
U. Lourderaj, K. Song, T. L. Windus, Y. Zhuang, and W. L. Hase, J. Chem. Phys. 126, 044105 (2007)

7. Ab initio quantum chemical investigation of the ground and excited states of salicylic acid dimer
S. Maheshwary, U. Lourderaj, and N. Sathyamurthy, J. Phys. Chem. A 110, 12662 (2006)

6. Ground and excited states of the monomer and dimer of certain carboxylic acids
U. Lourderaj, K. Giri, and and N. Sathyamurthy, J. Phys. Chem. A 110, 2709 (2006)

5. Determination of stability and degradation in polysilanes by an electronic mechanism
A. Sharma, U. Lourderaj, Deepak, and N. Sathyamurthy, J. Phys. Chem. B 110, 15860 (2005)

4. Ab initio potential energy surface of HeF2 in its ground electronic state
U. Lourderaj and N. Sathyamurthy, Chem. Phys. 308, 277 (2005)

3. Stability in polysilanes for light emitting diodes
A. Sharma, U. Lourderaj, Deepak, N. Sathyamurthy and M. Katiyar. Comp. Mat. Sci. 33, 206 (2005)

2. Conformational Control and Photoenolization of Pyridine-3-carboxaldehydes in the Solid State: Stabilization of Photoenols via Hydrogen Bonding and Electronic Control
P. Mal, U. Lourderaj, Parveen, P. Venugopalan, J. N. Moorthy, and N. Sathyamurthy, J. Org. Chem. 68, 3446 (2003)

1. Time-dependent density functional theoretical study of low lying excited states of F2
U. Lourderaj, Manoj K. Harbola and N. Sathyamurthy, Chem. Phys. Lett. 88, 366 (2002)

Research: 

Computational studies of the dynamics study of chemical reactions, Electronic structure properties of molecules.

Contacts: 

Phone (O) : +91-674-2304055

E-mail : u.lourderaj [at] niser [dot] ac [dot] in

Office :  Room No. 501

Lab :  Room No. 503

Phone No.: 

+91-674-249-4103/55

Extension: 

2103/2155

Room No.: 

403 (SCS Building)

Personal Page: 

Lourderaj Research Group Page