Lourderaj Research Group

PUBLICATIONS

  1. Inelastic Scattering of Formaldehyde on Au (111) Surface
    R. Biswas and U. Lourderaj, J. Chem. Phys., 160, 014702 (2024)
  2. Computed Rotational Collision Rate Coefficients for Recently Detected Anionic Cyanopolyynes
    L. González-Sánchez, A. Veselinova, A. Martín Santa Daría, E. Yurtsever, R. Biswas, K. Giri, N. Sathyamurthy, U. Lourderaj, R. Wester, F. A. Gianturco, ApJ, 960, 40 (2024)
  3. An Improved Artificial Neural Network Fit of the Ab Initio Potential Energy Surface Points for HeH+ + H2 and its Ensuing Rigid Rotors Quantum Dynamics
    R. Biswas, F. A. Gianturco, K. Giri, L. González-Sánchez, U. Lourderaj, N. Sathyamurthy, E. Yurtsever, AIChemistry, 1, 100017 (2023)
  4. Butterfly Wing Type New Push–pull A–π–D–π–A Organic Fluorophore: Synthesis, Photophysical, DFT and Nonlinear Optical Property Studies
    A. Alagumalai, S. S. Sahu, U. Lourderaj, S. M. Vijayasayee, A. Krishnamoorthy, S. A. G. Thangavelu, New J. Chem., 47, 17951 (2023)
  5. Rotational State-changes in C5N- by Collisions with He and H2
    R. Biswas, K. Giri, L. González-Sánchez, F. A. Gianturco, U. Lourderaj, N. Sathyamurthy, A. Veselinova, E. Yurtsever, and R. Wester, MNRAS, 522, 5775 (2023)
  6. [2+4] Cycloaddition Product of an Amidinate Substituted Dialumene with Toluene
    A. Kumar, K. Yadav, N. Graw, M. K. Pandey, R. Herbst‐Irmer, U. Lourderaj, D. Stalke, and H. W. Roesky, Chem. Eur. J., e202300546 (2023)
  7. Artificial Neural Networks and their Utility in Fitting Potential Energy Curves and Surfaces and Related Problems
    R. Biswas, U. Lourderaj, N. Sathyamurthy, J. Chem. Sci., 135, 22 (2023) - Invited article
  8. Dodging the Conventional Reactivity of o-Alkynylanilines under Gold Catalysis for Distal 7-endo-dig Cyclization
    M. Mandal, R. Pradhan, U. Lourderaj, and R. Balamurugan, J. Org. Chem., 88, 2260 (2023)
  9. Coordination and Stabilization of a Lithium Ion with a Silylene
    M. Nazish, C. M. Legendre, N. Graw, R. Herbst‐Irmer, D. Stalke, S. S. Dutta, U. Lourderaj, and H. W. Roesky, Chem. Eur. J., 29, e202203528 (2023)
  10. E-Z Isomerization in Guanidine: Second-order Saddle Dynamics, Non-statisticality, and Time-frequency Analysis
    R. Rashmi, P. Yadav, A. Seal, M. Paranjothy, and U. Lourderaj, ChemPhysChem, 24, e202200640 (2023)
  11. Impact of Lindeman and Related Theories: General Discussion
    Bodi et al, Faraday Discuss., 238, 700 (2022)
  12. The Reaction Step: General Discussion
    Burke et al, Faraday Discuss., 238, 320 (2022)
  13. Palladium-catalyzed Selective C–C Bond Cleavage and Stereoselective Alkenylation Between Cyclopropanol and 1, 3-diyne: One-Step Synthesis of Diverse Conjugated Enynes
    B. V. Pati, A. Ghosh, K. Yadav, S. K. Banjare, S. Pandey, U. Lourderaj, and P. C. Ravikumar, Chem. Sci., 13, 2692 (2022)
  14. Influence of Second-order Saddles on Reaction Mechanisms
    K. Yadav, R. Pradhan, and U. Lourderaj, Faraday Discuss., 238, 183 (2022)
  15. HeH+ Collisions with H2: Rotationally Inelastic Cross Sections and Rate Coefficients from Quantum Dynamics at Interstellar Temperatures
    K. Giri, L. González-Sánchez, R. Biswas, E. Yurtsever, F. Gianturco, N. Sathyamurthy, U. Lourderaj, and R. Wester, J. Phys. Chem. A, 126, 2244 (2022)
  16. Synthesis and Computational Aspects of Al(II)-Al(II) and Ga(II)-Ga(II) Dihalides based on an Amidinate Scaffold
    A. Kumar, S. Banerjee, N. Sharma, M. Nazish, N. Graw, R. Herbst-Irmer, D. Stalke, U. Lourderaj, and H. W. Roesky, Dalton Trans., 51, 4898 (2022)
  17. Stereomutation in Tetracoordinate Centers via Stabilization of Planar Tetracoordinated Systems
    K. Yadav, U. Lourderaj, and U. Deva Priyakumar, Atoms, 9, 79 (2021) Special Issue: Planar Tetracoordinate Carbon - Fifty Years and Beyond
  18. Second-order Saddle Dynamics in Isomerization Reaction
    R. Rashmi, K. Yadav, U. Lourderaj, and M. Paranjothy, Regul. Chaotic Dyn., 26, 26 (2021) Special Issue (Eds. G. Ezra and S. Wiggins)
  19. Mechanism and Dynamics of CH2NO2- + CCl4 Halophilic Reaction
    S. Mitra, S. S. Dutta, N. Sharma, and U. Lourderaj, Int. J. Mass Spectrom., 459, 116470 (2021)
  20. Dynamics of a Gas phase SNAr Reaction: Non-concerted Mechanism Despite the Meisenheimer Complex being a Transition State
    N. Sharma, R. Biswas, and U. Lourderaj, Phys. Chem. Chem. Phys., 22, 26562 (2020)
  21. Transition between [R]- and [S]-Stereoisomers without Bond Breaking
    S. Ragunathan, K. Yadav, V. C. Rojisha, T. Jaganade, V. Prathyusha, S. Bikkina, U. Lourderaj, and U. D. Priyakumar, Phys. Chem. Chem. Phys., 22, 14983 (2020)
  22. Machine Learning in Chemical Dynamics
    R. Biswas, R. Rashmi and U. Lourderaj, Resonance, 25, 59-75 (2020)
  23. Computational Studies on the Excited-State Intramolecular Proton Transfer in Five-Membered-Ring Hydrogen-Bonded Systems
    R. Pradhan and U. Lourderaj in Hydrogen-Bonding Research in Photochemistry, Photobiology, and Optoelectronic Materials Edited by Keli Han and Guangjiu Zhao, Chapter 7, 155-178 (2019)
  24. Theoretical Investigation of the Isomerization Pathways of Diazenes: Torsion vs. Inversion
    A. Sindhu, R. Pradhan, U. Lourderaj, and M. Paranjothy, Phys. Chem. Chem. Phys., 21, 15678 (2019)
  25. Can Reactions Follow Non-traditional Second-order Saddle Pathways avoiding Transition States?
    R. Pradhan and U. Lourderaj, Phys. Chem. Chem. Phys., 21, 12837 (2019) - 2019 PCCP HOT Articles
  26. Quantum Chemical Investigation of the Thermal Denitrogenation of 1-Pyrazoline
    R. Pradhan, and U. Lourderaj, Phys. Chem. Chem. Phys., 12, 27468 (2017)
  27. Isolation and Characterization of Regioisomers of Pyrazole-Based Palladacycles and Their Use in α-Alkylation of Ketones Using Alcohols
    R. Mamidala, S. Samser, N. Sharma, U. Lourderaj, and K. Venkatasubbaiah, Organometallics, 36, 3343 (2017)
  28. Classical Dynamics Simulations of Dissociation of Protonated Tryptophan in the Gas Phase
    Y. Krishnan, N. Sharma, U. Lourderaj, and M. Paranjothy, J. Phys. Chem. A, 121, 4389 (2017)
  29. Time-Dependent Density Functional Theoretical Investigation of Photoinduced Excited-State Intramolecular Dual Proton Transfer in Diformyl Dipyrromethanes
    R. Pradhan, A. K. Harshan, G. S. K. Chandrika, A. Srinivasan, and U. Lourderaj, J. Phys. Chem. A, 120, 9894 (2016)
  30. 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)
  31. 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)
  32. 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)
  33. Modeling the Formaldehyde-Graphene Interaction Using a Formaldehyde-Pyrene System
    L. S. Dodda and U. Lourderaj, Phys. Chem. Chem. Phys. 15, 17479 (2013)
  34. 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, 14308 (2013)
  35. 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)
  36. 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)
  37. 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)
  38. 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)
  39. 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
  40. 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)
  41. 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)
  42. 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)
  43. Classical Trajectory Simulations of Post-Transition State Dynamics
    U. Lourderaj, K. Park, and W. L. Hase, Int. Rev. Phys. Chem., 27, 361 (2008)
  44. 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)
  45. 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)
  46. 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)
  47. 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)
  48. 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)
  49. 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)
  50. 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)
  51. Determination of Stability and Degradation in Polysilanes by an EElectronic Mechanism
    A. Sharma, U. Lourderaj, Deepak, and N. Sathyamurthy, J. Phys. Chem. B, 110, 15860 (2005)
  52. Ab initio Potential Energy Surface of HeF2 in its Ground Electronic State
    U. Lourderaj and N. Sathyamurthy, Chem. Phys., 308, 277 (2005)
  53. Stability in Polysilanes for Light Emitting Diodes
    A. Sharma, U. Lourderaj, Deepak, N. Sathyamurthy, and M. Katiyar, Comp. Mat. Sci., 33, 206 (2005)
  54. 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)
  55. 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)