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Upakarasamy Lourderaj - Publications

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Theoretical and Computational Chemistry
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47 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2023 Mandal M, Pradhan R, Lourderaj U, Balamurugan R. Dodging the Conventional Reactivity of -Alkynylanilines under Gold Catalysis for Distal 7-- Cyclization. The Journal of Organic Chemistry. 88: 2260-2287. PMID 36744758 DOI: 10.1021/acs.joc.2c02668  0.318
2022 Nazish M, Legendre C, Graw N, Herbst-Irmer R, Stalke D, Dutta SS, Lourderaj U, Roesky HW. Coordination and stabilization of a lithium ion with a silylene. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 36534595 DOI: 10.1002/chem.202203528  0.41
2022 Bodi A, Burke MP, Butler AA, Douglas K, Eskola AJ, Green WH, Guo H, Heard DE, Heathcote D, Hochlaf M, Klippenstein SJ, Kuwata KT, Lawrence JE, Lester MI, Lourderaj U, et al. Impact of Lindemann and related theories: general discussion. Faraday Discussions. PMID 36226887 DOI: 10.1039/d2fd90051c  0.454
2022 Burke MP, Casavecchia P, Cavallotti C, Clary DC, Doner A, Green WH, Grinberg Dana A, Guo H, Heathcote D, Hochlaf M, Klippenstein SJ, Kuwata KT, Lawrence JE, Lourderaj U, Mebel AM, et al. The reaction step: general discussion. Faraday Discussions. PMID 36222439 DOI: 10.1039/d2fd90049a  0.511
2022 Rashmi R, Yadav PK, Seal A, Paranjothy M, Lourderaj U. E-Z Isomerization in Guanidine: Second-order Saddle Dynamics, Non-statisticality, and Time-frequency Analysis. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 36205532 DOI: 10.1002/cphc.202200640  0.651
2022 Yadav K, Pradhan R, Lourderaj U. Influence of second-order saddles on reaction mechanisms. Faraday Discussions. PMID 35786677 DOI: 10.1039/d2fd00026a  0.498
2022 Pati BV, Ghosh A, Yadav K, Banjare SK, Pandey S, Lourderaj U, Ravikumar PC. Palladium-catalyzed selective C-C bond cleavage and stereoselective alkenylation between cyclopropanol and 1,3-diyne: one-step synthesis of diverse conjugated enynes. Chemical Science. 13: 2692-2700. PMID 35340856 DOI: 10.1039/d1sc04780a  0.671
2022 Kumar A, Banerjee S, Sharma N, Nazish M, Graw N, Herbst-Irmer R, Stalke D, Lourderaj U, Roesky HW. Synthesis and computational aspects of Al(II)-Al(II) and Ga(II)-Ga(II) dihalides based on an amidinate scaffold. Dalton Transactions (Cambridge, England : 2003). 51: 4898-4902. PMID 35262157 DOI: 10.1039/d2dt00317a  0.356
2021 Yadav K, Lourderaj U, Priyakumar UD. Stereomutation in Tetracoordinate Centers via Stabilization of Planar Tetracoordinated Systems Atoms. 9: 79. DOI: 10.3390/atoms9040079  0.379
2021 Rashmi R, Yadav K, Lourderaj U, Paranjothy M. Second-order Saddle Dynamics in Isomerization Reaction Regular and Chaotic Dynamics. 26: 119-130. DOI: 10.1134/S1560354721020027  0.747
2021 Mitra S, Dutta SS, Sharma N, Lourderaj U. Mechanism and dynamics ofCH2NO2− + CCl4 halophilic reaction International Journal of Mass Spectrometry. 459: 116470. DOI: 10.1016/j.ijms.2020.116470  0.432
2020 Sharma N, Biswas R, Lourderaj U. Dynamics of a gas-phase SAr reaction: non-concerted mechanism despite the Meisenheimer complex being a transition state. Physical Chemistry Chemical Physics : Pccp. 22: 26562-26567. PMID 33200767 DOI: 10.1039/d0cp05567k  0.467
2020 Raghunathan S, Yadav K, Rojisha VC, Jaganade T, Prathyusha V, Bikkina S, Lourderaj U, Priyakumar UD. Transition between [R]- and [S]-stereoisomers without bond breaking. Physical Chemistry Chemical Physics : Pccp. PMID 32588839 DOI: 10.1039/D0Cp02918A  0.52
2020 Biswas R, Rashmi R, Lourderaj U. Machine Learning in Chemical Dynamics Resonance. 25: 59-75. DOI: 10.1007/s12045-019-0922-1  0.265
2019 Sindhu A, Pradhan R, Lourderaj U, Paranjothy M. Theoretical investigation of the isomerization pathways of diazenes: torsion vs. inversion. Physical Chemistry Chemical Physics : Pccp. PMID 31271157 DOI: 10.1039/C8Cp05953E  0.752
2019 Pradhan R, Lourderaj U. Can reactions follow non-traditional second-order saddle pathways avoiding transition states? Physical Chemistry Chemical Physics : Pccp. PMID 31166331 DOI: 10.1039/C9Cp02431J  0.551
2017 Pradhan R, Lourderaj U. Quantum chemical investigation of the thermal denitrogenation of 1-pyrazoline. Physical Chemistry Chemical Physics : Pccp. PMID 28975942 DOI: 10.1039/C7Cp05320G  0.482
2017 Krishnan Y, Sharma N, Lourderaj U, Paranjothy M. Classical Dynamics Simulations of Dissociation of Protonated Tryptophan in the Gas Phase. The Journal of Physical Chemistry. A. PMID 28537746 DOI: 10.1021/Acs.Jpca.7B01359  0.747
2017 Mamidala R, Samser S, Sharma N, Lourderaj U, Venkatasubbaiah K. Isolation and Characterization of Regioisomers of Pyrazole-Based Palladacycles and Their Use in α-Alkylation of Ketones Using Alcohols Organometallics. 36: 3343-3351. DOI: 10.1021/Acs.Organomet.7B00478  0.438
2016 Pradhan R, Harshan AK, Krishnavilasam Chandrika GS, Srinivasan A, Lourderaj U. Time-Dependent Density Functional Theoretical Investigation of Photoinduced Excited-State Intramolecular Dual Proton Transfer in Diformyl Dipyrromethanes. The Journal of Physical Chemistry. A. PMID 27959546 DOI: 10.1021/Acs.Jpca.6B08463  0.468
2015 Sharma N, Ajay JK, Venkatasubbaiah K, Lourderaj U. Mechanisms and dynamics of protonation and lithiation of ferrocene. Physical Chemistry Chemical Physics : Pccp. 17: 22204-9. PMID 26243643 DOI: 10.1039/C5Cp03735B  0.492
2014 Sreedevi KC, Thomas AP, Aparna KH, Pradhan R, Reddy ML, Lourderaj U, Srinivasan A. Photoenolization via excited state double proton transfer induces "turn on" fluorescence in diformyl diaryl dipyrromethane. Chemical Communications (Cambridge, England). 50: 8667-9. PMID 24958598 DOI: 10.1039/C4Cc03668A  0.386
2014 Lourderaj U, Sun R, Kohale SC, Barnes GL, De Jong WA, Windus TL, Hase WL. The VENUS/NWChem software package. Tight coupling between chemical dynamics simulations and electronic structure theory Computer Physics Communications. 185: 1074-1080. DOI: 10.1016/J.Cpc.2013.11.011  0.746
2013 Dodda LS, Lourderaj U. Modeling the formaldehyde-graphene interaction using a formaldehyde-pyrene system. Physical Chemistry Chemical Physics : Pccp. 15: 17479-86. PMID 24026337 DOI: 10.1039/C3Cp52388H  0.396
2013 Zhang J, Lourderaj U, Sun R, Mikosch J, Wester R, Hase WL. Simulation studies of the Cl- + CH3I SN2 nucleophilic substitution reaction: comparison with ion imaging experiments. The Journal of Chemical Physics. 138: 114309. PMID 23534641 DOI: 10.1063/1.4795495  0.674
2013 Zhuang Y, Rajagopalan R, Hase WL, Lourderaj U. A load-balancing force decomposition scheme for parallel simulation of chemical dynamics with multiple inter-atomic force models Proceedings - 16th Ieee International Conference On Computational Science and Engineering, Cse 2013. 15-19. DOI: 10.1109/CSE.2013.13  0.502
2010 Nogueira JJ, Vázquez SA, Lourderaj U, Hase WL, Martínez-Núñez E. Chemical dynamics simulations of CO2 in the ground and first excited bend states colliding with a perfluorinated self-assembled monolayer Journal of Physical Chemistry C. 114: 18455-18464. DOI: 10.1021/Jp103511G  0.579
2009 Yang L, Shroll RM, Zhang J, Lourderaj U, Hase WL. Theoretical investigation of mechanisms for the gas-phase unimolecular decomposition of DMMP. The Journal of Physical Chemistry. A. 113: 13762-71. PMID 19902938 DOI: 10.1021/Jp904232N  0.548
2009 Kakhiani K, Lourderaj U, Hu W, Birney D, Hase WL. Cyclohexane isomerization. Unimolecular dynamics of the twist-boat intermediate. The Journal of Physical Chemistry. A. 113: 4570-80. PMID 19290605 DOI: 10.1021/Jp811208G  0.715
2009 Lourderaj U, Hase WL. Theoretical and computational studies of non-RRKM unimolecular dynamics. The Journal of Physical Chemistry. A. 113: 2236-53. PMID 19243125 DOI: 10.1021/Jp806659F  0.661
2009 Zhang J, Lourderaj U, Addepalli SV, de Jong WA, Hase WL. Quantum chemical calculations of the Cl- + CH3I --> CH3Cl + I- potential energy surface. The Journal of Physical Chemistry. A. 113: 1976-84. PMID 19115824 DOI: 10.1021/Jp808146C  0.609
2009 Trippel S, Stei M, Otto R, Hlavenka P, Mikosch J, Eichhorn C, Lourderaj U, Zhang JX, Hase WL, Weidemüller M, Wester R. Kinematically complete chemical reaction dynamics Journal of Physics: Conference Series. 194. DOI: 10.1088/1742-6596/194/1/012046  0.589
2009 Zhuang Y, Hase WL, Khadka P, Lourderaj U, Baidya S. A ubiquitous tool for education in chemical dynamics simulations Ubiquitous Learning. 1: 57-62.  0.515
2008 Lourderaj U, McAfee JL, Hase WL. Potential energy surface and unimolecular dynamics of stretched n-butane. The Journal of Chemical Physics. 129: 094701. PMID 19044880 DOI: 10.1063/1.2969898  0.569
2008 Mikosch J, Trippel S, Eichhorn C, Otto R, Lourderaj U, Zhang JX, Hase WL, Weidemüller M, Wester R. Imaging nucleophilic substitution dynamics. Science (New York, N.Y.). 319: 183-6. PMID 18187650 DOI: 10.1126/Science.1150238  0.657
2008 Lourderaj U, Park K, Hase WL. Classical trajectory simulations of post-transition state dynamics International Reviews in Physical Chemistry. 27: 361-403. DOI: 10.1080/01442350802045446  0.688
2008 Yang L, Mazyar OA, Lourderaj U, Wang J, Rodgers MT, Martínez-Núñez E, Addepalli SV, Hase WL. Chemical dynamics simulations of energy transfer in collisions of protonated peptide-ions with a perfluorinated alkylthiol self-assembled monolayer surface Journal of Physical Chemistry C. 112: 9377-9386. DOI: 10.1021/Jp712069B  0.57
2007 Lourderaj U, Martínez-Núñez E, Hase WL. Representing and selecting vibrational angular momentum states for quasiclassical trajectory chemical dynamics simulations. The Journal of Physical Chemistry. A. 111: 10292-301. PMID 17824675 DOI: 10.1021/Jp073317V  0.579
2007 López JG, Vayner G, Lourderaj U, Addepalli SV, Kato S, deJong WA, Windus TL, Hase WL. A direct dynamics trajectory study of F- + CH(3)OOH reactive collisions reveals a major non-IRC reaction path. Journal of the American Chemical Society. 129: 9976-85. PMID 17658801 DOI: 10.1021/Ja0717360  0.618
2007 Lourderaj U, Song K, Windus TL, Zhuang Y, Hase WL. Direct dynamics simulations using Hessian-based predictor-corrector integration algorithms. The Journal of Chemical Physics. 126: 044105. PMID 17286460 DOI: 10.1063/1.2437214  0.546
2006 Maheshwary S, Lourderaj U, Sathyamurthy N. Ab initio quantum chemical investigation of the ground and excited states of salicylic acid dimer. Journal of Physical Chemistry A. 110: 12662-12669. PMID 17107118 DOI: 10.1021/Jp063523N  0.712
2006 Lourderaj U, Giri K, Sathyamurthy N. Ground and excited states of the monomer and dimer of certain carboxylic acids. The Journal of Physical Chemistry. A. 110: 2709-17. PMID 16494382 DOI: 10.1021/Jp056491X  0.697
2005 Sharma A, Lourderaj U, Deepak D, Sathyamurthy N. Determination of stability and degradation in polysilanes by an electronic mechanism. The Journal of Physical Chemistry. B. 109: 15860-7. PMID 16853015 DOI: 10.1021/Jp0508756  0.697
2005 Sharma A, Lourderaj U, Deepak, Sathyamurthy N, Katiyar M. Stability in polysilanes for light emitting diodes Computational Materials Science. 33: 206-211. DOI: 10.1016/J.Commatsci.2004.12.058  0.681
2005 Lourderaj U, Sathyamurthy N. Ab initio potential energy surface for HeF2 in its ground electronic state Chemical Physics. 308: 277-284. DOI: 10.1016/J.Chemphys.2004.05.031  0.661
2003 Mal P, Lourderaj U, Parveen, Venugopalan P, Moorthy JN, Sathyamurthy N. Conformational control and photoenolization of pyridine-3-carboxaldehydes in the solid state: stabilization of photoenols via hydrogen bonding and electronic control. The Journal of Organic Chemistry. 68: 3446-53. PMID 12713345 DOI: 10.1021/Jo026621N  0.698
2002 Lourderaj U, Harbola MK, Sathyamurthy N. Time-dependent density functional theoretical study of low lying excited states of F2 Chemical Physics Letters. 366: 88-94. DOI: 10.1016/S0009-2614(02)01543-9  0.706
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