In Process

119. LigGPT: Molecular Generation using a Transformer-Decoder Model.

V Bagal, R Aggarwal,PK Vinod, UD Priyakumar



118. IMLE-Net: An Interpretable Multi-level Multi-channel Model for ECG Classification.

L Reddy, V Talwar, S Alle, RS Bapi, UD Priyakumar



117. DeepPocket: Ligand Binding Site Detection and Segmentation using 3D Convolutional Neural Networks.

R.Aggarwal, A Gupta, V Chelur, CV Jawahar, UD Priyakumar



116. Mining Subgraph Coverage Patterns from Graph transactions.

A S Reddy, P K Reddy, A Mondal, UD Priyakumar



115. Ion Selectivity and Permeation Mechanism in a Cyclodextrin-based Channel

P Musunuru, S Padhi, UD Priyakumar



114. Multiscale Modeling of Wobble to Watson-Crick-like Guanine-Uracil Tautomerization Pathways in RNA

S Chandorkar,S Raghunathan,T Jaganade,U D Priyakumar


113. COVID-19 Risk Stratification and Mortality Prediction in Hospitalized Indian Patients

S Alle, S Siddiqui, A Kanakan, A Garg, A Karthikeyan, PK Vinod,    UD Priyakumar

           medRxiv, 2020.


112. Enhanced Sampling of Chemical Space for High Throughput Screening Applications using Machine Learning

S Mehta,S Laghuvarapu,Y Pathak,A Sethi,M Alvala,UD Priyakumar 

            ChemRxiv 2021.


111. Host metabolic reprogramming in response to SARS-Cov-2 infection,

STR Moolamalla, R Chauhan, UD Priyakumar, PK Vinod

           bioRxiv 2020.



110. MMBERT: Multimodal BERT Pretraining for Improved Medical VQA,

Y Khare, V Bagal, M Mathew, A Devi, UD Priyakumar,CV Jawahar

           IEEE International Symposium on Biomedical Imaging,            2021, Accepted.


109. Machine learning based clinical decision support system for early covid-19 mortality prediction

A Karthikeyan, A Garg, PK Vinod, UD Priyakumar,

           Front. Public Health,2021.        


108. Learning Atomic Interactions through Solvation Free Energy Prediction Using Graph Neural Networks

Y Pathak, S Mehta, UD Priyakumar,

            J. Chem. Inf. Model. 2021, 61, 2, 689–698.



107. The HIV-1 vpu transmembrane domain topology and formation of a hydrophobic interface with bst-2 are critical for vpu-mediated bst-2 downregulation,

N Khan, S Padhi, P Patel, UD Priyakumar, S Jameel,

              bioRxiv 2020.


106. Deep learning enabled inorganic material generator.

Y Pathak, KS Juneja, G Varma, M Ehara, UD Priyakumar,

            Phys. Chem. Chem. Phys., 2020,22, 26935-26943.


105. Machine learning for accurate force calculations in molecular dynamics simulations, 

P Pattnaik,S Raghunathan,T Kalluri,P Bhimalapuram,CV Jawahar, UD Priyakumar, 

            J. Phys. Chem. A 2020, 124, 6954-6967 (Virtual             Special Issue on Machine  Learning for Physical             Chemistry).


104.Transition between [R]- and [S]-stereoisomers without bond breaking, 

S Raghunathan, K Yadav, VC Rojisha, T Jaganade,V Prathyusha, S Bikkina, U Lourderaj, UD Priyakumar,

            Phys. Chem. Chem. Phys. 2020, 22, 14983-14991.


103. Enantioseparation and chiral induction in Ag 29 nanoclusters with intrinsic chirality,

H Yoshida, M Ehara, UD Priyakumar, T Kawai, T Nakashima,

            Chem. Sci. 2020, 11, 2394-2400.


102. Urea-water solvation of protein side chain models, 

T Jaganade, A Chattopadhyay, S Raghunathan, UD Priyakumar,

            J. Mol. Liq. 2020, 311, 113191.


101. BAND NN: A deep learning framework for energy prediction and geometry optimization of organic small molecules,

S Laghuvarapu, Y Pathak, UD Priyakumar,

            J. Comp. Chem. 2020, 41, 790-799.


100. Chemically interpretable graph interaction network for prediction of pharmacokinetic properties of drug-like molecules,  

Y Pathak, S Laghuvarapu, S Mehta, U Priyakumar,

            34th AAAI Conference, New York, 2020. 


99. Urea-aromatic interactions in biology,

S Raghunathan, T Jaganade, UD Priyakumar,

           Biophys. Rev. 2020, 12, 65-84.


98. Selectivity and transport in aquaporins from molecular simulation studies, 

S Padhi, UD Priyakumar, 

            In G Litwack (Eds)Vitamins and Hormones: Aquaporin             Regulation, 2020, 112, 47-70.



97. Energetic, structural and dynamic properties of nucleobase-urea interactions that aid in urea assisted RNA unfolding,  

T Jaganade, A Chattopadhyay, NM Pazhayam, UD Priyakumar,

            Sci. Rep., 2019, 9 , 8805.


96. Cholic acid-derived amphiphile which combats gram-positive bacteria- mediated infections via disintegration of lipid clusters,

S Kumar, J Thakur, K Yadav, S Padhi, UD Priyakumar,U Dasgupta, L Thukral, A Bajaj,

            ACS Biomater. Sci. Eng. 2019, 5, 4764-4775.


95. Gold‐palladium nanocluster catalysts for homocoupling: electronic structure and interface dynamics,

M Ehara, UD Priyakumar,

           Chem. Rec. 2019, 19, 947-959.


94. Comparative study of the efficiency of Au, Ag, Pd and Pt based mono and bimetallic trimer clusters for the CO oxidation reaction, 

S Gurtu, S Rai, UD Priyakumar,

           J. Ind. Chem. Soc. 2019, 96, 921-931.


93. Computational modeling of the catalytic mechanism of hydroxymethylbilane synthase,

N Bung, A Roy, UD Priyakumar, G Bulusu,

           Phys. Chem. Chem. Phys. 2019, 21, 7932-7940.


92. Recent advancements in computing reliable binding free energies in drug discovery projects,

NA Murugan,V Poongavanam, UD Priyakumar, In: C. Mohan (Eds.)

           Structural Bioinformatics: Applications in Preclinical            Drug Discovery Process. Challenges and Advances in            Computational Chemistry and Physics, 2019, 27,            221-246.



91. Quantum mechanical investigation of the nature of nucleobase-urea stacking interaction, a crucial driving force in RNA unfolding in aqueous urea,

N Alodia, T Jaganade, UD Priyakumar,

           J. Chem. Sci. 2018, 130, 158.


90. A probabilistic framework for constructing temporal relations in replica exchange molecular trajectories, 

A Chattopadhyay, M Zheng, MP Waller, UD Priyakumar,

            J. Chem. Theory Comput. 2018, 14, 3365-3380.


89. Model molecules to classify CH⋯ O hydrogen-bonds, AM Vibhute,  

UD Priyakumar, A Ravi, KM Sureshan,

           Chem. Commun. 2018, 54, 4629-4632.



88. pH-mediated gating and formate transport mechanism in the Escherichia coli formate channel,

S Padhi, LK Reddy, UD Priyakumar,

           Mol. Simul. 2017, 2018, 43, 1300-1306.


87. Role of urea–aromatic stacking interactions in stabilizing the aromatic residues of the protein in urea-induced denatured state,

S Goyal, A Chattopadhyay, K Kasavajhala, UD Priyakumar,

           J. Am. Chem. Soc. 2017, 139, 14931-14946. 


86. Temperature dependence of the stability of ion pair interactions, and its implications on the thermostability of proteins from thermophiles,

S Bikkina, AP Bhati, S Padhi, UD Priyakumar,

           J. Chem. Sci. 2017, 129, 405-414.


85. Modeling complex biomolecular systems and processes using molecular mechanics force fields and molecular dynamics simulations, 

S Padhi, UD Priyakumar, In: D. Kumar (Eds.)

           Theoretical and Computational Advances: From Atoms            to Molecules to  Materials, 2017, 105-127.


84. Microsecond simulation of human aquaporin 2 reveals structural determinants of water permeability and selectivity,  

S Padhi, UD Priyakumar,

           BBA-Biomembranes, 2017, 1859, 10-16.



83. Urea mimics nucleobases by preserving the helical integrity of B-DNA duplexes via hydrogen bonding and stacking interactions,  

G Suresh, S Padhi, I Patil, UD Priyakumar,

           Biochemistry 2016, 55, 5653-5664.


82. Urea–aromatic stacking and concerted urea transport: conserved mechanisms in urea transporters revealed by molecular dynamics, 

S Padhi, UD Priyakumar,

           J. Chem. Theory Comput. 2016, 12, 5190-5200.


81. Ligand-induced stabilization of a duplex-like architecture is crucial for the switching mechanism of the SAM-III riboswitch,  

G Suresh, H Srinivasan, S Nanda, UD Priyakumar,

           Biochemistry 2016, 55, 3349-3360.


80. Structure, interaction, and dynamics of Au/Pd bimetallic nanoalloys dispersed in aqueous ethylpyrrolidone, a monomeric moiety of polyvinylpyrrolidone,  

A Gupta, B Boekfa, H Sakurai, M Ehara, UD Priyakumar,

            J. Phys. Chem. C 2016, 120, 17454-17464.


79. Cooperation of hydrophobic gating, knock-on effect, and ion binding determines ion selectivity in the p7 channel,  

S Padhi, UD Priyakumar,

           J. Phys. Chem. B 2016, 120, 4351-4356.


78. Dynamic ligand-based pharmacophore modeling and virtual screening to identify mycobacterial cyclopropane synthase inhibitors,

C Choudhury, UD Priyakumar, GN Sastry,

           J. Chem. Sci. 2016, 128, 719-732.


77. Structural and Functional Diversities of the Hexadecahydro‐1H‐cyclopenta [a] phenanthrene Framework, a Ubiquitous Scaffold in Steroidal Hormones, 

C Choudhury, U Deva Priyakumar, G Narahari Sastry,

            Molecular Inform. 2016, 35, 145-157.


76. Ability of density functional theory methods to accurately model the reaction energy pathways of the oxidation of  CO on gold cluster: A benchmark study, 

S Gurtu, S Rai, M Ehara, UD Priyakumar,

            Theor. Chem. Acc. 2016, 135, 93.



75. Sumoylation of Sir2 differentially regulates transcriptional silencing in yeast, , 

A Hannan,NM Abraham,S Goyal,I Jamir,UD Priyakumar,K Mishra

           Nucleic Acids Res. 2015, 43, 10213-10226.


74. Modeling the structure of SARS 3a transmembrane protein using a minimum unfavorable contact approach,

S Ramakrishna, S Padhi, UD Priyakumar,

            J. Chem. Sci. 2015, 127, 2159-2169.


73. Molecular dynamics study of the structure, flexibility, and hydrophilicity of PETIM dendrimers: a comparison with PAMAM dendrimers,  

S Kanchi, G Suresh, UD Priyakumar, KG Ayappa, PK Maiti,

            J. Phys. Chem. B 2015, 119, 12990-13001.


72. Atomistic details of the molecular recognition of DNA-RNA hybrid duplex by ribonuclease H enzyme,  

G Suresh, UD Priyakumar,

           J. Chem. Sci. 2015, 127, 1701-1713.


71. Inclusion of methoxy groups inverts the thermodynamic stabilities of DNA– RNA hybrid duplexes: A molecular dynamics simulation study,

G Suresh, UD Priyakumar,

            J. Mol. Graph. Model. 2015, 61, 150-159.


70. Ion hydration dynamics in conjunction with a hydrophobic gating mechanism regulates ion permeation in p7 viroporin from hepatitis C virus,  

S Padhi, UD Priyakumar,

            J. Phys. Chem. B 2015, 119, 6204-6210.


69. Small-molecule inhibitors of ERK-mediated immediate early gene expression and proliferation of melanoma cells expressing mutated BRaf, 

R Samadani,J Zhang,A Brophy,T Oashi,UD Priyakumar,EP Raman,AD MacKerell Jr., P Shapiro,

            Biochem. J. 2015, 467, 425-438.


68. Dynamics based pharmacophore models for screening potential inhibitors of mycobacterial cyclopropane synthase,  

C Choudhury, UD Priyakumar, GN Sastry,

           J. Chem. Inf. Model. 2015, 55, 848-860.


67. Prediction of the structures of helical membrane proteins based on a minimum unfavorable contacts approach,

S Padhi, S Ramakrishna, UD Priyakumar,

            J. Comp. Chem. 2015, 36, 539-552.


66. Dispersion interactions between urea and nucleobases contribute to the destabilization of RNA by urea in aqueous solution,

K Kasavajhala, S Bikkina, I Patil, AD MacKerell Jr, UD Priyakumar,

            J. Phys. Chem. B 2015, 119, 3755-3761.


65. Nucleobases tagged to gold nanoclusters cause a mechanistic crossover in the oxidation of CO, 

S Rai, M Ehara, UD Priyakumar,

            Phys. Chem. Chem. Phys. 2015, 17, 24275-24281.


64. Binding to gold nanoclusters alters the hydrogen bonding  interactions and electronic properties of canonical and size-expanded DNA base pairs,

S Rai, H Singh, UD Priyakumar

           RSC Adv. 2015, 5, 49408-49419.


63. Double zipper helical assembly of deoxyoligonucleotides: mutual templating and chiral imprinting to form hybrid DNA ensembles, 

N Narayanaswamy, G Suresh, UD Priyakumar, T Govindaraju, 

           Chem. Commun. 2015, 51, 5493-5496.



62. Molecular dynamics investigation of the active site dynamics of mycobacterial cyclopropane synthase during various stages of the cyclopropanation process,

C Choudhury, UD Priyakumar, GN Sastry,

            J. Struct. Biol. 2014, 187, 38-48. 


61. Atomistic investigation of the effect of incremental modification of deoxyribose sugars by locked nucleic Acid  (β-d-LNA and α-l-LNA) moieties on the structures and thermodynamics of DNA-RNA hybrid duplexes, 

G Suresh, UD Priyakumar,

            J. Phys. Chem. B 2014, 118, 5853-5863.


60. Atomistic detailed mechanism and weak cation-conducting activity of HIV-1 Vpu revealed by free energy calculations,

S Padhi, RR Burri, S Jameel, UD Priyakumar, 

            PloS One 2014, 9, e112983.


59. Modulation of structural, energetic and electronic properties of DNA and size- expanded DNA bases upon binding to gold clusters,

S Rai, S Ranjan, H Singh, UD Priyakumar,

          RSC Adv. 2014, 4, 29642-29651. 


58. DNA–RNA hybrid duplexes with decreasing pyrimidine content in the DNA strand provide structural snapshots for the A-to B-form conformational transition of nucleic acids.

G Suresh, UD Priyakumar,

            Phys. Chem. Chem. Phys. 2014, 16, 18148-18155.



57. Solvent‐Induced Helical Assembly and Reversible Chiroptical Switching of Chiral Cyclic‐Dipeptide‐ Functionalized Naphthalenediimides,

S Manchineella, V Prathyusha, UD Priyakumar,T Govindaraju,

            Chem. Eur. J. 2013, 19, 16615-16624.


56. Structures, Dynamics, and Stabilities of Fully Modified Locked Nucleic Acid  (β-d-LNA and α-l-LNA) Duplexes in Comparison to Pure DNA and RNA Duplexes 

G Suresh, UD Priyakumar,

            J. Phys. Chem. B 2013, 117, 5556-5564., 


55. Synthesis and Reactivity Studies of Dicationic Dihydrogen Complexes Bearing Sulfur‐Donor Ligands: A Combined Experimental and Computational Study,

T Gandhi, S Rajkumar, V Prathyusha, UD Priyakumar,

           Euro. J. Inorg. Chem. 2013, 2013, 1434-1443.


54. Role of conformational properties on the transannular Diels–Alder reactivity of macrocyclic trienes with varying linker lengths,

V Prathyusha, UD Priyakumar,

           RSC Adv. 2013, 3, 15892-15899.


53. Molecular dynamics simulations reveal the HIV-1 Vpu transmembrane protein to form stable pentamers,

S Padhi, N Khan, S Jameel, UD Priyakumar,

           PLoS One 2013, 8, e79779.


52. Crenarchaeal chromatin proteins Cren7 and Sul7 compact DNA by inducing rigid bends,

RPC Driessen,H Meng,G Suresh,R Shahapure,G Lanzani,UD Priyakumar

           Nucleic Acids Res. 2013, 41, 196-205.



51. Inter-versus intra-molecular cyclization of tripeptides containing  tetrahydrofuran amino acids: a density functional theory study on kinetic control,

NVS Kumar, UD Priyakumar, H Singh, S Roy, TK Chakraborty,         

            J. Mol. Model. 2012, 18, 3181-3197.


50. Transannular Diels–Alder reactivities of 14-membered macrocylic trienes and their relationship with the conformational preferences of the reactants: A combined quantum chemical and molecular dynamics study,

V Prathyusha, S Ramakrishna, UD Priyakumar,

            J. Org. Chem. 2012, 77, 5371-5380.


49. Computational investigation of the effect of thermal perturbation on the mechanical unfolding of titin I27,

Bung, UD Priyakumar, 

           J. Mol. Model. 2012, 18, 2823-2829.


48. Role of Hydrophobic Core on the Thermal Stability of Proteins—Molecular Dynamics Simulations on a Single Point Mutant of Sso7d,

UD Priyakumar,

           J. Biomol. Struct. Dyn. 2012, 29, 961-971.



47. Characterization of ERK docking domain inhibitors that induce apoptosis by targeting Rsk-1 and caspase-9,

SR Boston,R Deshmukh,S Strome,UD Priyakumar,AD MacKerell,  P Shapiro,

            BMC Cancer 2011, 11, 7.


46. Impact of 2′‐hydroxyl sampling on the conformational properties of RNA: Update of the CHARMM all‐atom additive force field for RNA, EJ Denning,

UD Priyakumar, L Nilsson, AD Mackerell Jr,

           J. Comput. Chem. 2011, 32, 1929-1943.



45. Molecular simulations on the thermal stabilization of DNA  by hyperthermophilic chromatin protein Sac7d, and associated conformational transitions,

UD Priyakumar, G Harika, G Suresh,

           J. Phys. Chem. B 2010, 114, 16548-16557.


44. Atomistic Details of the Ligand Discrimination Mechanism of SMK/SAM-III Riboswitch,

UD Priyakumar,

           J. Phys. Chem. B 2010, 114, 9920-9925.


43. Structural and energetic determinants of thermal stability and hierarchical unfolding pathways of hyperthermophilic proteins, Sac7d and Sso7d,

UD Priyakumar, S Ramakrishna, KR Nagarjuna, SK Reddy,

          J. Phys. Chem. B 2010, 114, 1707-1718.



42. Role of the adenine ligand on the stabilization of the secondary and tertiary interactions in the adenine riboswitch,

UD Priyakumar, AD MacKerell Jr,

           J. Mol. Biol. 2010, 396, 1422-1438.



41. Urea destabilizes RNA by forming stacking interactions and multiple hydrogen bonds with nucleic acid bases,

UD Priyakumar, C Hyeon, D Thirumalai, AD MacKerell Jr,

           J. Am. Chem. Soc. 2009, 131, 17759-17761.

40. Molecular modeling of base flipping,

UD Priyakumar, AD MacKerell Jr,

            In: Ed. Grosjean (Eds.) DNA and RNA modification enzymes: Structure, mechanism, function and evolution,            2009, 51-64.


39. Atomic Detail Investigation of the Structure and Dynamics of DNA• RNA Hybrids:  A Molecular Dynamics Study,

UD Priyakumar, AD MacKerell Jr,

         J. Phys. Chem. B 2008, 112, 1515-1524.


38. Computational approaches for investigating base flipping in oligonucleotides,

UD Priyakumar, AD MacKerell,

           Chem. Rev. 2006, 106, 489-505.

37. NMR imino proton exchange experiments on duplex DNA primarily monitor the opening of purine bases,

UD Priyakumar, AD MacKerell,

           J. Am. Chem. Soc. 2006, 128, 678-679.

36. Base flipping in a GCGC containing DNA dodecamer: A comparative study of the performance of the nucleic acid force fields, CHARMM, AMBER, and BMS,

UD Priyakumar, AD MacKerell,

           J. Chem. Theory Comput. 2006, 2, 187-200.


35. A lipophilic hexaporphyrin assembly supported on a stannoxane core,

V Chandrasekhar, S Nagendran, R Azhakar, MR Kumar, A Srinivasan, UD Priyakumar, GN Sastry,

           J. Am. Chem. Soc. 2005, 127, 2410-2411.

34. Conformational determinants of tandem GU mismatches in RNA: insights from molecular dynamics simulations and quantum mechanical calculations,

Y Pan, UD Priyakumar, AD MacKerell Jr,

           Biochemistry 2005, 44, 1433-1443.


33. Exploration of C6H6 potential energy surface: A computational effort to unravel  the relative stabilities and synthetic feasibility of new benzene isomers,

TC Dinadayalane, UD Priyakumar, GN Sastry,

          J. Phys. Chem. A 2004, 108, 11433-11448.

32. Development of predictive models of π-facial selectivity; a critical study of nucleophilic addition to sterically unbiased ketones,

UD Priyakumar, GN Sastry, G Mehta,

           Tetrahedron 2004, 60, 3465-3472.

31. C21H9Z (Z=− 3 to+ 3): a theoretical study on the redox behaviour of C3 symmetric fragment of C60,

UD Priyakumar, GN Sastry,

           J. Mol. Struct. Theochem 2004, 674, 69-75.

30. Facile valence isomerization among bis (silacyclopropenyl), disila (Dewar benzene) and disilabenzvalene,

UD Priyakumar, M Punnagai, GN Sastry,

           J. Organomet. Chem. 2004, 689, 1284-1287.

29. A computational study of cation–π interactions in polycyclic systems: exploring the dependence on the curvature and electronic factors,

UD Priyakumar, M Punnagai, GPK Mohan, GN Sastry,

           Tetrahedron 2004, 60, 3037-3043.

28. The design of molecules containing planar tetracoordinate carbon,

UD Priyakumar, AS Reddy, GN Sastry,

           Tetrahedron Lett. 2004, 45, 2495-2498.

27. A system with three contiguous planar tetracoordinate carbons is viable: a computational study on a C6H62= isomer,

UD Priyakumar, GN Sastry,

           Tetrahedron Lett. 2004, 45, 1515-1517.

26. Basis set and method dependence of the relative energies of C2S2H2 isomers,

D Vijay, UD Priyakumar, GN Sastry,

            Chem. Phys. Lett. 2004, 383, 192-197.      

25. Design of neutral hydrocarbons having a planar tetracoordinate carbon,

U Priyakumar, GN Sastry,

           Ind. J. Chem. A 2004, 43, 455-457.


24. On the use of NICS criterion to evaluate aromaticity in heteroaromatics involving III and IV row main group elements,

A Saieswari, UD Priyakumar, GN Sastry,

           J. Mol. Struct. Theochem 2003, 663, 145-148.

23. Cation-π interactions of curved polycyclic systems: M+ (M= Li and Na) ion complexation with buckybowls,

UD Priyakumar, GN Sastry,

           Tetrahedron Lett. 2003, 44, 6043-6046.

22. The tricyclo [2.1. 0.02, 5] pentan-3-one system: a new probe for the study of π-facial selectivity in nucleophilic additions,

G Mehta, SR Singh, UD Priyakumar, GN Sastry,

            Tetrahedron Lett. 2003, 44, 3101-3104.     

21. Silaaromaticity in polycyclic systems: A computational study,

DM Dhevi, UD Priyakumar, GN Sastry,

            J. Org. Chem. 2003, 68, 1168-1171.

20. Measures to evaluate heteroaromaticity and their limitations: Story of skeletally substituted benzenes,

UD Priyakumar, GN Sastry,

             J. Chem. Sci. 2003, 115, 49.


19. The effect of bulky group substitution on the skeleton, geometries, relative energies and the reactivities of silabenzene valence isomers,

DM Dhevi, UD Priyakumar, GN Sastry,

           J. Mol. Struct. Theochem 2002, 618, 173-179.

18. Isomers of Disilabenzene (C4Si2H6):  A Computational Study,

UD Priyakumar, D Saravanan, GN Sastry,

           Organometallics 2002, 21, 4823-4832.

17. π-Facial selectivities in nucleophilic additions to 4-hetero-tricyclo [5.2. 1.02, 6] decan-10-ones and 4-hetero-tricyclo [5.2. 1.02, 6] dec-8-en-10-ones: an experimental and computational study,

G Mehta, V Gagliardini, UD Priyakumar, GN Sastry,

           Tetrahedron Lett. 2002, 43, 2487-2490.

16. Theoretical study of silabenzene and its valence isomers,

UD Priyakumar, GN Sastry,

           Organometallics 2002, 21, 1493-1499.

15. A Theoretical Study of the Structures, Energetics, Stabilities, Reactivities, and Out-of-Plane Distortive Tendencies of Skeletally Substituted Benzenes (CH)5XH and (CH)4(XH)2 (X = B-, N+, Al-, Si, P+, Ga-, Ge, and As+),

UD Priyakumar, GN Sastry,

           J. Org. Chem. 2002, 67, 271-281.

14. Ring closure synthetic strategies toward buckybowls: benzannulation versus cyclopentannulation,

UD Priyakumar, GN Sastry,

           J. Chem. Soc., Perkin Trans. 2 2002, 94-101.

13. A computational study of the valence isomers of benzene and their group V hetero analogs,

UD Priyakumar, TC Dinadayalane, GN Sastry,

           New J. Chem. 2002, 26, 347-353.


12.The bicyclo [2.1. 1] hexan-2-one system: a new probe for the experimental and computational study of electronic effects in π-facial selectivity in nucleophilic additions,

G Mehta, SR Singh, V Gagliardini, UD Priyakumar, GN Sastry,

            Tetrahedron Lett. 2001, 42, 8527-8530.

11. Heterobuckybowls: a theoretical study on the structure, bowl-to-bowl inversion barrier, bond length alternation, structure-inversion barrier relationship, stability, and synthetic feasibility,

UD Priyakumar, GN Sastry,

           J. Org. Chem. 2001, 66, 6523-6530.

10. Theoretical studies on the effect of sequential benzannulation to corannulene,

TC Dinadayalane, UD Priyakumar, GN Sastry,

            J. Mol. Struct. Theochem 2001, 543, 1-10.

9. First ab initio and density functional study on the structure, bowl-to-bowl inversion barrier, and vibrational spectra of the elusive C 3 v-Symmetric Buckybowl: Sumanene, C21H12,

UD Priyakumar, GN Sastry,

           J. Phys. Chem. A 2001, 105, 4488-4494.

8. An ab initio and DFT study of the valence isomers of pyridine,

UD Priyakumar, TC Dinadayalane, GN Sastry,

            Chem. Phys. Lett. 2001, 337, 361-367.

7. Tailoring the curvature, bowl rigidity and stability of heterobuckybowls: theoretical design of synthetic strategies towards heterosumanenes,

UD Priyakumar, GN Sastry,

            J. Mol. Graphics Model. 2001, 19, 266-269.

6. Structures, energetics and vibrational spectra of the valence isomers of phosphinine. An ab initio and DFT study,

UD Priyakumar, TC Dinadayalane, GN Sastry,

            Chem. Phys. Lett. 2001, 336, 343-348.

5. Theory provides a clue to accomplish the synthesis of sumanene, C21H12, the prototypical C3v-buckybowl,

UD Priyakumar, GN Sastry,

            Tetrahedron Lett. 2001, 42, 1379-1381.

4. The role of heteroatom substitution in the rigidity and curvature of buckybowls. A theoretical study,

GN Sastry, UD Priyakumar,

             J. Chem. Soc., Perkin Trans. 2 2001, 30-40.


3. Effect of substitution on the curvature and bowl-to-bowl inversion barrier of  bucky-bowls. Study of mono-substituted corannulenes (C19XH10, X= B−, N+, P+ and Si),

GN Sastry, HSP Rao, P Bednarek, UD Priyakumar,

            Chem. Commun. 2000, 843-844.

2. Structure, stability and reactivity parameters of (CH)8 isomers and their cation and anion radical counterparts : A theoretical study,

U Priyakumar, GN Sastry,

            Ind J. Chem. A 2000, 32, 92-99.

1. Structures, Energetics, Relative Stabilities, and Out-of-Plane Distortivities of Skeletally Disubstituted Benzenes, (CH) 4X2 (X= N, P, C-, Si-, O+, and S+): An ab Initio and DFT study,

UD Priyakumar, GN Sastry,

            J. Am. Chem. Soc. 2000, 122, 11173-11181.

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