Publications


376. N. Yedukondalu, G. Vaitheeswaran, Polymorphism, Phase Transition, and Lattice Dynamics of Energetic Oxidizer Ammonium Perchlorate under High Pressure (2019)

375. E. Narsimha Rao and G. Vaitheeswaran, Structure−Property Correlation Studies of Potassium 4,4′-Bis(dinitromethyl)-3,3′-azofurazanate: A Noncentrosymmetric Primary Explosive (2019)

374. N. Yedukondalu, G. Vaitheeswaran, P. Modak, Ashok K. Verma, Negative linear compressibility and structural phase transition in energetic silver azide under pressure: A first principles study (2019)

373. S. Mondal, D. Rocca, S. Lebègue, G. Vaitheeswaran, Structural, elastic, and quasiparticle bandstructure of 4,4′-Bis(nitramino) azofurazan from first principles theory (2019)

372. Bushnagar Adivaiah, Elaprolu Narsimha Rao and G Vaitheeswaran, Structure-property correlation studies of alkaline-earth metal—azides M(N3)2 (M = Sr, Ba) (2019)

371. B. Kamala Latha and V.S.S. Sastry, Liquid Crystals, 45, 2197 (2018)

370. B. Kamala Latha and V.S.S. Sastry, Phys. Rev. Lett. 121, 217801 (2018)

369. P. Srujana and T. P. Radhakrishnan, Establishing the Critical Role of Oriented Aggregation in Molecular Solid State Fluorescence Enhancement (2018)

368. B. Adivaiah, E. Narsimha Rao, T. Atahar Parveen, G. Vaitheeswaran, Lattice dynamics and thermodynamic properties of alkaline earth metal nitrates M(NO3)2 (M = Sr, Ba): A first principles study (2018)

367. P. Srujana, Pagidi Sudhakar and T. P. Radhakrishnan, Enhancement of fluorescence efficiency from molecules to materials and the critical role of molecular assembly (2018)

366. Prathap Kumar Jharapla, Elaprolu Narsimha Rao and G Vaitheeswaran, Unusual optical isotropy in anisotropic alkali metal perchlorates MClO 4 (M = Li, Na, K, Rb, Cs) (2018)

365. B. Kamala Latha and V.S.S. Sastry, Phys. Rev. E 96, 032703 (2017)

364. U. Divya Madhuri and T. P. Radhakrishnan, Gold nanoclusters with a wide range of fluorescence characteristics generated in situ in polymer thin films: potential gas sensing application(2017)

363. Continuum in the X-Z---Y weak bonds: Z = main group elements, Jyothish Joy, Anex Jose and Eluvathingal D. Jemmis, J. Comp. Chem. (Paul von Schleyer Special issue) 2016, 37, 270-279.

362. Paramasivam Ganesan, Senthilkumar Lakshmipathi Impact of heterogeneous passivation of trimethylphosphine oxide and di-methylphosphineoxide surface ligands on the electronic structure of CdnSen (n = 6, 15) quantum dots: A DFT study Physica E 83, 284–296, 2016.

361. M. Suman Kalyan, V.S.S. Sastry and K.P.N. Murthy, Joint density of states calculation employing Wang-Landau algorithm, J. Stat. Phys. 163, 197 (2016)

360. B. Kamala Latha, G. Sai Preethi and V.S.S. Sastry, Director structures with dominant in-plane alignment in hybrid planar films of biaxial liquid crystals, Compt. Mat. Science, 118, 224 (2016)

359. Optoelectronic properties of passivated and solvated (ZnO)6 nanocluster-A DFT/ TD-DFT study. S. Gopalakrishnan and P. Kolandaivel Mat. Chem. Phys., 181 (2016) 248-258.

358. Fe2 binding on amyloid β-peptide promotes aggregation. S. Boopathi and P. Kolandaivel Proteins: Struct., Funct., Bioinf., 84 (2016) 1257-1274.

357. B. Kamala Latha, G. Sai Preethi and V.S.S. Sastry, Comput. Mat. Science, 118, 224 (2016)

356. M.S. Kalyan, R. Bharath, V.S.S. Sastry and K.P.N. Murthy, J. Stat. Phys., 163, 197 (2016)

355. M.S. Kalyan, K.P.N. Murthy and V.S.S. Sastry, AIP Conference Proc. 1731, 040009 (2016)

354. P. Srujana, Tarun Gera and T.P.Radhakrishnan, Fluorescence enhancement in crystals tuned by a molecular torsion angle: a model to analyse structural impact (2016)

353. B. Kamala Latha, Regina Jose, K.P.N. Murthy, and V.S.S. Sastry, Reexamination of the mean-field phase diagram of biaxial nematic liquid crystals: Insights from Monte Carlo investigations, Phys. Rev. E 92, 012505 (2015)

352. Relative stabilities of condensed face sharing mono- and di-carboranes: CB20H18 and C2B19image, Kaipanchery Vidya, Eluvathingal D. Jemmis, J. Organomet. Chem. (Russ Grimes, Special Issue), 2015, 798, 9-98.

351. Implication of a Sigma Methane Complex En Route to Elimination of Methane from a Ruthenium Complex: An Experimental and Theoretical Investigation, Rahul Kumar, Shyama Ramakrishnan, Eluvathingal D. Jemmis, and Balaji R. Jagirdar, Organometallics, 34, 1245-1254(2015).

350. Structural Variations in Aromatic 2-electron Three-Membered Rings of the Main Group Elements, Dibyendu Mallick and E. D. Jemmis, J. Chem. Sci., 127, 183196(2015).

349. A. Mano Priya and Lakshmipathi Senthilkumar, Reaction of OH radical and ozone with methyl salicylate – A DFT study J. Phys. Org. Chem. 28, 542–553, 2015.

348. V. Umadevi, A. Mano Priya, L. Senthilkumar, DFT study on the tautomerism of organic linker 1H-imidazole-4,5-tetrazole (HIT) Computational and Theoretical Chemistry 1068, 149–159, 2015.

347. V. Umadevi P. Umadevi N. Santhanamoorthi L . Senthilkumar Effect of alkyl chain on the NLO property of nonylphenol isomers: A DFT study Monatsh Chem 146, 1983–1994 2015.

346. P. Umadevi, T. Aiswarya, L. Senthilkumar Encapsulation of fluoroethanols in pristine and Stone–Wales defect boron nitride nanotube – A DFT study Applied Surface Science 345, 369–378, 2015.

345. Chakravarthi, V., Pramod Kumar, M., 2015, Estimation of multiple density‐depth parameters from gravity inversion: Application to detached hanging wall systems of strike limited listric fault morphologies, Geofisica Internacional, 54, 49‐65.

344. Chakravarthi, V., Ramamma, B., 2015, Determination of Sedimentary Basin Basement Depth: A Space Domain Based Gravity Inversion using Exponential Density Function, Acta Geophysica, 63 (4), 1066‐1079.

343. B. Kamala Latha, Regina Jose, K.P.N. Murthy and V.S.S. Sastry, Reexamination of mean-field diagram of biaxial nematic liquid crystals: Insights from Monte Carlo studies, Phys. Rev. E, 92, 012505 (2015)

342. Parth S. Roy, Arijit Roy, Pawan K. Joshi, Manish P. Kale, Vijay K. Srivastava, Sushil K. Srivastava, Ravi S. Dwevidi, Chitiz Joshi, Mukunda D. Behera, Prasanth Meiyappan, Yeshu Sharma, Atul K. Jain, Jamuna S. Singh, Yajnaseni Palchowdhuri, Reshma. M. Ramachandran, Bhavani Pinjarla, Chakravarthi, V., Nani Babu, Mahalakshmi S. Gowsalya, Praveen Thiruvengadam, Mrinalni Kotteeswaran, Vishnu Priya, Krishna Murthy V. N. Yelishetty, Sandeep Maithani ,Gautam Talukdar, Indranil Mondal, Krishnan S. Rajan, Prasad S. Narendra, Sushmita Biswal, Anusheema Chakraborty, Hitendra Padalia, Manoj Chavan, Satish N. Pardeshi, Swapnil A. Chaudhari, Arur Anand, Anjana Vyas, Mruthyunjaya K. Reddy, M. Ramalingam, R. Manonmani, Pritiranjan Behera, Pulakesh Das, Poonam Tripathi, Shafique Matin, Mohammed L. Khan, Om P. Tripathi, Jyotihman Deka, Prasanna Kumar, Deepak Kushwaha, 2015, Development of Decadal (1985–1995–2005) Land Use and Land Cover Database for India, Remote Sensing, 7, 2401‐2430.

341. Gupta A, Chaudhary N, Kakularam KR, Pallu R, Polamarasetty A. The Augmenting Effects of Desolvation and Conformational Energy Terms on the Predictions of Docking Programs against mPGES-1. PLoS One. 2015 Aug 25;10(8):e0134472. doi: 10.1371/journal.pone.0134472. eCollection 2015. PubMed PMID: 26305898; PubMed Central PMCID: PMC4549307.

340. Singh O, Kakularam KR, Reddanna P, Aparoy P. Understanding the Dual Inhibition of COX-2 and Carbonic Anhydrase-II by Celecoxib and CG100649 Using Density Functional Theory Calculations and other Molecular Modelling Approaches. Protein Pept Lett. 2015;22(10):903-12. PubMed PMID: 26095375.

339. Study on the inter and intra salt bridge mechanism of A 23-28 oligomer interaction with small molecules - QM/MM method. S. Boopathi and P. Kolandaivel Mol. BioSyst., 11 (2015) 2031-2041.

338. Computational studies of pandemic 1918 and 2009 H1N1 hemagglutinins bound to avian and human receptor analogs. S. Kannan and P. Kolandaivel J. Biomol. Struct. Dyn., 34 (2015). 272-289.

337. Interaction between Dimer Interface Residues of Native and Mutated SOD1 Protein - A Theoretical Study. S. P. Keerthana and P. Kolandaivel J. Biol. Inorg. Chem., 20 (2015) 509-522.

336. Study of Mutation and misfolding of Cu-Zn SOD1 protein. S. P. Keerthana and P. Kolandaivel J. Biomol. Struct. Dyn., 33 (2015) 167-183.

335. Regina Jose, Jayasri D, K. P. N. Murthy and V. S. S. Sastry, \'Detection of topologically distinct director structures in planar nematic films based on a novel sampling technique\', submitted to J. Chem. Phys (2015).

334. M V Rasna, K. P. Zuhail, U V Ramudu, R Chandrasekhar, J Dontabhaktuni, S Dhara, \'Orientation, interaction and laser assisted self-assembly of organic singlecrystal micro-sheets in a nematic liquid crystal\', Softmatter, 11, 7674-7679 (2015).

333. Continuum in the X-Z---Y weak bonds: Z= main group elements, J. Joy, A. Jose and E. D. Jemmis, J. Computational Chemistry, 2015., Article first published online: 17 AUG 2015, DOI: 10.1002/jcc.24036.

332. Relative stabilities of condensed face sharing mono- and di- carboranes: CB20H18 and C2B19H18, K. Vidya and E. D. Jemmis, J. Organomet. Chem. R. Grimes Issue, 2015,, http://dx.doi.org/10.1016/j.jorganchem.2015.07.007

331. M. Suman Kalyan and K. P. N. Murthy, Monte Carlo study of force induced melting of DNA hairpin, Physica A428, 38-45 (2015).

330. B. Kamala Latha, Regina Jose, K.P.N. Murthy and V.S.S. Sastry, Phys. Rev. E 92, 012505 (2015)

329. S. Siva Nasarayya Chari and K. P. N. Murthy, \"Lattice Boltzmann study of kinetic equation derived from BBGKY hierarchy and non-equilibrium work distributions\", AIP Conference Proceedings 1591, 228 (2014); doi: 10.1063/1.4872553

328. Bashaiah Sindam, Pramod K.Sharma and K.C.James Raju “Design and analysis of stepped impedance transformer from air filled waveguide to dielectric filled waveguide for high power microwave window applications” Mater. Res. Express, 1, 015701, 2014.

327. S. Siva Nasarayya Chari, Ramarao Inguva and K. P. N. Murthy, \"Study of Kinetic Equation for Non-Ideal Gases Using Lattice Boltzmann Method: Interparticle Forces from BBGKY Hierarchy\", J. Stat. Phys. 157, 113–123 (2014). doi: 10.1007/s10955-014-1075-y

326. Birefringence, permittivity, elasticity and rotational viscosity of ambient temperature, high birefringent nematic liquid crystal mixtures, D. Venkata Sai, P. Sathyanarayana, V.S.S. Sastry, J. Heman, P.Kula, R. Dabrowski, and S. Dhara, Liq. Cryst., 41, 591 (2014)

325. Detection of an intermediate biaxial phase in the phase diagram of biaxial liquid crystals : Entropic sampling study, B. Kamala Latha, Regina Jose, K.P.N. Murthy and V.S.S. Sastry, Phys. Rev. E (Rapid Comm.), 89, 050501 (2014)

324. A Secure and Reliable Mobile Banking Framework, Ahamad, S.S., Sastry, V.N., Udgata, S.K., Nair, M. Advances in Intelligent Systems and Computing, 249 VOLUME II, pp. 741-748. (2014)

323. A Secure Lightweight and Scalable Mobile Payment Framework, Ahamad, S.S., Udgata, S.K., Nair, M., Advances in Intelligent Systems and Computing, 247, pp. 545-553. (2014)

322. Study on the disulfide bond and disulfide loop of native and mutated SOD1 protein. S.P.Keerthana, P.Kolandaivel J.Mol.graph.Model., (2014), 50, 78-89.

321. High-Pressure Structural Stability and Optical Properties of Scheelite-type ZrGeO4 and HfGeO4 Xray Phosphor Hosts G. Shwetha, V. Kanchana, K. Ramesh Babu, G. Vaitheeswaran, M. C. Valsakumar,|J.Phys. Chem. C 2014, 118, 4325−4333

320. Structural, vibrational, and quasiparticle band structure of 1,1-diamino-2,2- dinitroethelene from ab initio calculations Appalakondaiah, S., Vaitheeswaran, G., Lebègue, S.,Volume 140, Issue 1, 2014, Article number 014105.

319. Structural and vibrational properties of nitrogen-rich energetic material guanidinium 2-methyl-5-nitraminotetrazolate Ramesh Babu, K., Vaitheeswaran, G,Chemical Physics LettersVolume 592, 30 January 2014, Pages 132-137.

318. Thermoelectric properties of marcasite and pyrite FeX2 (X = Se, Te): A first principle study Gudelli, V.K., Kanchana, V.,Vaitheeswaran, G., Valsakumar, M.C., Mahanti, S.D.,RSC AdvancesVolume 4, Issue 19, 2014, Pages 9424-9431

317. Structural, electronic and optical properties of novel carbonate fluorides ABCO3F (A=K, Rb, Cs; B=Ca, Sr) Narsimha Rao, E., Appalakondaiah, S., Yedukondalu, N., Vaitheeswaran, G.Journal of Solid State ChemistryVolume 212, April 2014, Pages 171-179

316. Structural properties of solid energetic materials: A van der waals density functional study Vaitheeswaran, G. , Ramesh Babu, K., Yedukondalu, N., Appalakondaiah, S. Current Science,Volume 106, Issue 9, May 2014, Pages 12191223

315. Polymorphism and thermodynamic ground state of silver fulminate studied from van der Waals density functional calculations N. Yedukondalu and G. Vaitheeswaran Journal of Chemical Physics 140, 224705 (2014)

314. Structural, elastic, optical properties and quasiparticle band structure of solid cyanuric triazide Appalakondaiah, S., G.Vaitheeswaran , Lebègue, S. Chemical Physics Letters Volume 605- 606,Pages 10-15(2014).

313. Density functional study of electronic structure, elastic and optical properties of MNH2 (M=Li, Na, K, Rb) Ramesh Babu, K., and Vaitheeswaran, G.,2014 J. Phys.: Condens. Matter 26, 235503 (2014).

312. Sensor deployment and scheduling for target coverage problem in wireless sensor networks, Mini, S., Udgata, S.K., Sabat, S.L. IEEE Sensors Journal, 14 (3), art. no. 6637016, pp. 636-644. (2014)

311. A Secure and Optimized Proximity Mobile Payment Framework with Formal Verification, SS Ahamad, VN Sastry, SK Udgata, International Journal of E-Services and Mobile Applications (IJESMA) Vol. 6, 2014

310. Secure mobile payment framework based on uicc with formal verification, Ahamad, S.S., Sastry, V.N., Udgata, S.K. International Journal of Computational Science and Engineering, 9 (4), pp. 355-370. (2014)

309. S Mini, SK Udgata, SL Sabat “Sensor deployment and scheduling for target coverage problem in wireless sensor networks”, Sensors Journal, IEEE 14 (3), 636644, 2014

308. A S Ahamad, VN Sastry, SK Udgata “Secure and Optimized Proximity Mobile Payment Framework with Formal Verification” International Journal of EServices and Mobile Applications (IJESMA) 6 (1), 2014

307. S S Ahamad, VN Sastry, SK Udgata, “Secure mobile payment framework based on UICC with formal verification” International Journal of Computational Science and Engineering 9 (4), 355-370, 2014

306. AK Maurya, VN Sastry, SK Udgata “Security in Computing and Communications, 134-145, 2014

305. SS Ahamad, VN Sastry, SK Udgata, M Nair, “Cryptanalysis and Improvement of ECC-Based Security Enhanced User Authentication Protocol for Wireless Sensor Networks”, ICT and Critical Infrastructure: Springer Proceedings of the 48th Annual Convention, 2014

304. Regina Jose, Gregor Skacej, V.S.S. Sastry and Slobodan Zumer, Colloidal nanoparticles trapped by liquid-crystal defect lines: A lattice Monte Carlo simulation, Phys. Rev. E 90, 032503 (2014)

303. B. Kamala Latha, Regina Jose, K.P.N. Murthy and V.S.S. Sastry, Detection of an intermediate biaxial phase in the phase diagram of biaxial liquid crystals: Entropic sampling study, Phys. Rev. E (Rapid Comm.) 89, 050501 (2014)

302. D. Jayasri, Regina Jose, K.P.N. Murthy, and V.S.S. Sastry, Effect of phase shift between geometrical and chemical patterning in nematic liquid crystal cells: A simulational study, Compt. Mat. Sci. 92, 238 (2014)

301. G. LAKSHMI NARAYANA RAO, SHRAVAN KUDIKALA, SAMRAT L. SABAT, K.C. JAMES RAJU, \"Modeling of interdigitated capacitor on tunable BST films and study of its equivalent circuit behaviour,\" Engineering Science Letters, vol. 2014, Article ID 5, 2014.

300. Bashaiah Sindam, K. J. Janas, P. K. Sharma and K. C. James Raju, “ BroadBand Transmission From Air Filled Waveguide To A Dielectric Filled Waveguide Using Dielectric Tapered Transition” ISSS-2014, July 8-11, Indian Institute of Science, Bangalore, India.

299. DRA FOR ISM BAND APPLICATIONS USING HIGH K CERAMIC SUBSTRATE K.Manohar Prasad, K.C.James Raju, Presented at APSYM 2014, Cochin University of Science

298. Metallacyclocumulenes: A Theoretical Perspective on the Structure, Bonding and Reactivity, Subhendu Roy, U. Rosenthal, E. D. Jemmis, Acc. Chem. Res., 47, 2917-2930 (2014).

297. 1. B. Kamala Latha, Regina Jose, K.P.N. Murthy and V.S.S. Sastry, Phys. Rev. E (Rapid Comm.) 89, 050501(2014)

296. Regina Jose, Gregor Skačej, V. S. S. Sastry, and Slobodan Žumer, Phys. Rev. E 90, 032503 (2014)

295. T. Rajagopala Rao and S. Mahapatra Theoretical study of ClH2- electron detachment spectroscopy revisited Chem. Phys. Lett. 574, 24-31 (2013)

294. M.Suman Kalyan} and K. P. N. Murthy, Force induced melting of DNA hairpin: A Monte Carlo study, AIP Conference Proceedings1512, 144 (2013).

293. K. Ramesh Babu, G. Vaitheeswaran, 2013, “Structural, elastic and thermodynamic properties of KN3 and RbN3: A van der Waals density functional study” Solid State Sciences, In press (IF: 1.89)

292. J. Ramanna, N. Yedukondalu, K. Ramesh Babu, G. Vaitheeswaran, 2013, “Ab initio study of electronic structure, elastic and optical properties of antiperovskite type alkali metaloxyhalides” Solid State Sciences, 120.

291. S. Appalakondaiah, G. Vaitheeswaran, S. Lebègue, 2013, “A DFT study of structural, elastic, vibrational and quasi particle band structure of solid nitro methane” Journal of Chemical Physics, 138, 184705. (IF: 3.3)

290. N. Yedukondalu, Vikas D Ghule and G. Vaitheeswaran, 2013, “Pressure induced structural phase transition in solid oxidizer KClO3: Ab initio study” Journal of Chemical Physics, 138, 174701. (IF: 3.3)

289. S. Appalakondaiah and G. Vaitheeswaran, 2013, “Structural properties of solid nitromethane: A Density functional study” AIP Conference Proceedings, 1512, 830.

288. Structural properties of solid nitromethane: A density functional study Appalakondaiah, S., Vaitheeswaran, G.,AIP Conference Proceedings 1512 , pp. 830831

287. Ab initio study of electronic structure, elastic and optical properties of antiperovskite type alkali metal oxyhalides Ramanna, J., Yedukondalu, N., Ramesh Babu, K., Vaitheeswaran, G,Solid State Sciences 20 , pp. 120-126(2013)

286. Pressure induced structural phase transition in solid oxidizer KClO 3: A firstprinciples study Yedukondalu, N., Ghule, V.D., Vaitheeswaran, G.Journal of Chemical Physics 138 (17) , art. no. 174701(2013)

285. A DFT study on structural, vibrational properties, and quasiparticle band structure of solid nitromethane Appalakondaiah, S., Vaitheeswaran, G., Lebègue, S.,Journal of Chemical Physics 138 (18) , art. no. 184705(2013)

284. Structure, elastic and dynamical properties of KN3 and RbN 3: A van der Waals density functional study Ramesh Babu, K., Vaitheeswaran, G.,Solid State Sciences 23 , pp. 17-25(2013)

283. Structural, elastic, electronic and optical properties of layered alkaline-earth halofluoride scintillators Kanchana, V., Yedukondalu, N., Vaitheeswaran, G Philosiphical Magazine Vol. 93, No. 26, 3563–3575(2013)

282. Lattice dynamics and electronic structure of energetic solids LiN 3 and NaN3: A first principles study Ramesh Babu, K., Vaitheeswaran, G.Chemical Physics Letters 586 , pp. 44-50 (2013).

281. Field programmable gate arrays-based differential evolution coprocessor: A case study of spectrum allocation in cognitive radio network, Anumandla, K.K., Peesapati, R., Sabat, S.L., Udgata, S.K., Abraham, A. (2013) IET Computers and Digital Techniques, 7 (5), pp. 221-234. (2013)

280. A Secure Mobile Payment Framework in MANET Environment,SS Ahamad, VN Sastry, SK Udgata, International Journal of E-Business Research (IJEBR) 9 (1), 54-84 (2013)

279. Energy efficient aggregation in wireless sensor networks for multiple base stations, Reddy Busireddy, N., Udgata, S.K., Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics), 8298 LNCS (PART 2), pp. 453-464. (2013)

278. Artificial bee colony algorithm for probabilistic target Q-coverage in wireless sensor networks, Mini, S., Udgata, S.K., Sabat, S.L., Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics), 8297 LNCS (PART 1), pp. 446-456 (2013).

277. Structural Properties and the effect of platinum drugs with DNA base pairs.P.Deepa, P.Koladaivel, K.Senthilkumar Struct.Chem., (2013) 24, 583-595

276. Study of mutation and misfolding of Cu-Zn SOD1 Protein. S.P.Keerthana

275. Lattice spin simulations of topological defects in biaxial nematic films with homeotropic surface alignment, G. Sai Preeti, C. Zannoni, C. Chiccoli, P. Pasini, and V.S.S. Sastry, Int. J. Mod. Phys. C, 24, 1350026 (2013)

274. On defects in biaxial nematic films with random planar surface alignment: A Monte Carlo study, G. Sai Preeti, C. Chiccoli, P. Pasini, V.S.S. Sastry and C. Zannoni, Mol. Cryst. Liq. Cryst., 573, 10 (2013)

273. Lattice spin simulations of topological defects in biaxial nematic films with homeotropic surface alignment, G. Sai Preeti, C. Zannoni, C. Chiccoli, P. Pasini, and V.S.S. Sastry, Int. J. Mod. Phys. C 24, 1350026 (2013)

272. T. Rajagopala Rao, S. Goswami, S.Mahapatra, B. Bussery-Honvault and P. Honvault Time-dependent quantum wave packet dynamics of the C OH reaction on the excited electronic state J. Chem. Phys. 138, 094318 (1-10) (2013).

271. Metal azides under pressure: An emerging class of high energy density materials Vaitheeswaran, G., Ramesh Babu, K., Journal of Chemical Sciences 124 (6) , pp. 1391-1398(2012)

270. Vibrational properties of BaClF, BaBrF and BaIF under high pressure Yedukondalu, N., Vaitheeswaran, G.Journal of Physics: Conference Series 377 (1) , art. no. 012070(2012)

269. High pressure study on structural and vibrational properties of NH 3BH 3 Bheema Lingam,C., Ramesh Babu, K., Tewari, S.P., Vaitheeswaran, G., Journal of Physics: Conference Series 377 (1) , art. no. 012088(2012)

268. Computational study of structural, electronic, and optical properties of crystalline NH 4N 3 Yedukondalu, N., Ghule, V.D., Vaitheeswaran, G.Journal of Physical Chemistry C 116 (32) , pp. 16910-16917(2012)

267. Effect of van der Waals interactions on the structural and elastic properties of black phosphorus Appalakondaiah, S., Vaitheeswaran, G., Lebègue, S., Christensen, N.E., Svane, A.,Physical Review B - Condensed Matter and Materials Physics 86 (3) , art. no. 035105(2012)

266. Ab-initio study of structural and vibrational properties of KN 3 under pressure Ramesh Babu, K., Vaitheeswaran, G.,Chemical Physics Letters 533 , pp. 35-39(2012)

265. Density functional study of electronic,bonding, and vibrational properties of Ca (NH 2BH 3) 2 Bheema Lingam,C, Ramesh Babu, K., Tewari, S.P., Vaitheeswaran, G.,Journal of Computational Chemistry 33 (9) , pp. 987997(2012)

264. Best paper award given to my student Mr.S.Bashaiah for the paper titled, \"Fabrication of high dielectric constant and low loss X band ceramic waveguide window for high power microwave applications\". S.Bashaiah, Pramod K Sharma and K.C.James Raju at CODEC 2012, the 5th International conference on Computers and Devices for Communication, held during December 17-19, 2012 at Institute of Radio Physics and Electronics, Kolkota.

263. “Design of Ultra wideband Bandpass filter in Low Temperature Cofired Ceramic (LTCC) Technology”, Pavan, C.L.N.; K.C.James Raju, presented at IEEE Prime Asia 2012 held during Dec 5-7, 2012 at BITS, Hyderabad, India.

262. “Fabrication of High Dielectric Constant and Low Loss X Band Ceramic Waveguide Window for High Power Applications.\" S.Bashaiah, Pramod K.Sharma and K.C.James Raju presented at “5th International conference on Computers and Devices for Communication”, held during 17-19, December, 2012 at Institute of Radio Electronics, Kolkota.

261. \"Vertical interconnect modeling between GCPWs in LTCC technology,\" Pavan, Ch.L.N.; K.C.James Raju; presented at 2012 Asia Pacific Conference on Postgraduate Research in Microelectronics and Electronics (PrimeAsia),held during 5-7, December 2012 at BITS, Hyderabad.

260. “Design of resonator based ultra wideband bandpass filter in Low Temperature Cofired Ceramic Technology”, Ch L N Pavan, K.C.James Raju, presented at “5th International conference on Computers and Devices for Communication”, held during 17-19, December, 2012 at Institute of Radio Electronics, Kolkota.

259. “Microwave Resonators with High K Dielectrics and Ferroelectrics”, K.C.James Raju, Invited talk at 17th National Seminar on Ferroelectrics and dielectrics (XVII NSFD-2012) held during 17th-19th December 2012 at Institute of Technical Education and Research (ITER), Bhubaneswar, Odisha.

258. “Design and analysis of Solidly Mounted Resonator utilising a conductive Bragg reflector to improve Q and resonant frequency”, Amsanpally, A.; Enjamuri, S.; K.C.James Raju., presented at “5th International conference on Computers and Devices for Communication”, held during 17-19, December, 2012 at Institute of Radio Electronics, Kolkota.

257. “Application of PSO Algorithm for Optimizing the Dimensions of Tunable Interdigitated Capacitor”, G. Lakshmi Narayana Rao, Sravan Kumar, Samrat L. Sabat, and K. C. James Raju, PIERS Proceedings, Progress In Electromagnetics Research Symposium Proceedings, KL, MALAYSIA, 2012, pp.1401-1406.

256. “Fabrication of High Dielectric Constant and Low Loss X Band Ceramic Waveguide Window for High Power Applications.\" S.Bashaiah, Pramod K.Sharma and K.C.James Raju, 5th International conference on Computers and Devices for Communication,” CODEC.2012.6509286, Publication Year: 2012 , Page(s): 1 – 4.

255. \"Vertical interconnect modeling between GCPWs in LTCC technology,\" Pavan, C.L.N.; K.C.James Raju; Microelectronics and Electronics (PrimeAsia), 2012 Asia Pacific Conference on Postgraduate Research in , pp.211213, 5-7 Dec. 2012, doi: 10.1109/PrimeAsia.2012.6458656.

254. “Design of resonator based ultra wideband bandpass filter in Low Temperature Cofired Ceramic Technology”, C H L N Pavan, K.C.James Raju, \" Proceedings of 5th IEEE International Conference on Computers and Devices for Communication (CODEC), 2012, vol., pp.1-3, 17-19 Dec. 2012, doi: 10.1109/CODEC.2012.6509287.

253. \"Design and analysis of Solidly Mounted Resonator utilising a conductive Bragg reflector to improve Q and resonant frequency,\" Amsanpally, A.; Enjamuri, S., K.C.James Raju., Computers and Devices for Communication (CODEC), 2012 5th International Conference on, pp.1-4, 17-19 Dec.2012. doi: 10.1109/CODEC.2012.6509281.

252. Theoretical investigation of interaction between Psoralen and Altretamine with stacked DNA base pairs. P.Deepa, P.Kolandaivel and K.Senthilkumar Mat.Sci.Eng.C., (2012), 32, 423-431.

251. Coordination and binding properties of zwitterionic metal cations glutathione with transition metal cations. R.Shankar, P.Koladaivel, L.Senthil Kumar Inorg.Chim.Acta., (2012), 387, 125-136

250. S. Rajagopala Reddy and S. Mahapatra Theoretical study of photodetachment processes of anionic boron clusters .I. Structure J. Chem. Phys. 136, 024322(1-15) (2012).

249. S. Rajagopala Reddy and S. Mahapatra Theoretical study of photodetachment processes of anionic boron clusters .II. Dynamics J. Chem. Phys. 136, 024323(1-13) (2012).

248. S. Nagaprasad Reddy and S. Mahapatra Theoretical study of electronic absorption spectroscopy of propadienylidene molecule vis-à-vis the observed diffuse interstellar bands Chem. Phys. 403, 1-11 (2012)

247. T. Roy and S. Mahapatra Quantum dynamics of H LiH reaction and its isotopic variants J. Chem. Phys. 136, 174313(1-12) (2012).

246. T. Mondal, S. Rajagopala Reddy and S. Mahapatra Photophysics of fluorinated benzene. III. Hexafluorobenzene J. Chem. Phys. 137, 054311(1-17) (2012).

245. Rajagopala Rao and S. Mahapatra, Nuclear motion on the orbitally degenerate electronic ground state of fully Deuterated triatomic hydrogen T, J. Chem. Phys. 134, (20), 4307 (2011)

244. D. Jayasri, T. Sairam, K. P. N. Murthy and V. S. S. Sastry , Liquid crystal films on curved surfaces: An entropic sampling study, physica A (communicated), (2011)

243. Tapta Kanchan Roy and M. Durga Prasad, Development of a new variation approach for thermal density matrices, J. Chem. Phys. 134, 214110 (2011)

242. Subhendu Roy, Eluvathingal D. Jemmis, Martin Ruhmann, Axel Schulz, Katharina Kaleta, Torsten Beweries, and Uwe Rosenthal, Theoretical Studies on the Structure and Bonding of Metallacyclocumulenes, - Cyclopentynes and –cycloallenes, Organometallics, 2011, 30 (10), pp 2670–2679

241. R.S. Rathore, P. Aparoy, P. Reddanna, A. K. Kondapi, M. Rami Reddy, Minimum MD simulation length required to achieve reliable results in free energy perturbation calculations: Case study of relative binding free energies of fructose-1,6bisphosphatase inhibitors, Journal of Computational Chemistry 32, (10), 2097–2103, (2011)

240. P. Aparoy, G. K. Suresh, K. Kumar Reddy, P. Reddanna, CoMFA and CoMSIA studies on 5-hydroxyindole-3-carboxylate derivatives as 5-lipoxygenase inhibitors: Generation of homology model and docking Studies, Bioorganic

239. N. Yedukondalu, K. Ramesh Babu, Ch. Bheemalingam, David J. Singh, G. Vaitheeswaran, and V. Kanchana, Electronic structure, optical properties, and bonding in alkaline-earth halo fluoride Scintillations: BaClF, BaBrF, and BaIF, Phys. Rev. 83, 165117 (2011) [7 pages]

238. Rafiya Sultana, Karunakar Tanneeru, Lalitha Guruprasad, The PE-PPE Domain in Mycobacterium Reveals a Serine a/b Hydrolase Fold and Function: An InSilico Analysis PLoS ONE, 6, (2), e16745, (2011)

237. Kunduchi P. Vijayalakshmi, Neetha Mohan, Manjaly J. Ajitha and Cherumuttathu H. Suresh, Mechanism of epoxide hydrolysis in microsolvated nucleotide bases adenine,Guanine and cytosine: A DFT study, The Royal Society of Chemistry 2011

236. Ch. Bheema Lingam, K. Ramesh Babu, Surya P. Tewari, G. Vaitheeswaran , Structural, electronic, bonding, and elastic properties of NH3BH3: A density functional Study, Journal of Computational Chemistry 32, (8), 1734–1742, (2011)

235. K. Ramesh Babu, Ch. Bheema Lingam, Surya P. Tewari and G. Vaitheeswaran, High-Pressure Study of Lithium Azide from Density-Functional Calculations, J Phys Chem A. 2011 May 5;115(17):4521-9. Epub 2011 Apr 12.

234. Sachin D. Yeole and Shridhar R. Gadre, Molecular cluster building algorithm: Electrostatic guidelines and molecular Tailoring approach, THE JOURNAL OF CHEMICAL PHYSICS 134, 084111 (2011)

233. A.R. Biju and M.V. Rajasekharan Structure, magnetic properties, catalase activity and DFT studies of [Mn2(µ-RCOO)2(µ-OR)2]2 Type Dinuclear manganese (III, III) complexes Inorganica Chimica Acta 372, (1), 2011, 275-280

232. N Suman Kalyan, Anjan Prasad, V S S Sastry and K P N Murthy, A note on non-equilibrium work fluctuations and equilibrium free energies, Physica A (2011) doi:10.1016/j.physa.2010.11.018

231. Ch. Bheema Lingam, K. Ramesh Babu, Surya P. Tewari, G. Vaitheeswaran, and S. Lebègue, Quasiparticle band structure and optical properties of NH3BH3, Phys. Status Solidi RRL 5, No. 1, 10 – 12 (2011) / DOI 10.1002/pssr.201004432

230. Regina Jose, D. Jayasri, Surajit Dhara, K. P. N. Murthy and V. S. S. Sastry, Effect of external field on the nematic to isotropic transition: an entropic sampling study, Mol. Cryst. Liq. Cryst.,545, 168 (2011).

229. B. Kamala Lata, G. Sai Preeti, N. Satyavathi, K.P.N. Murthy, and V.S.S. Sastry, Anchoring transitions in biaxial nematic droplets: A Monte Carlo Study, Mol. Cryst. Liq. Cryst., 545, 230 (2011)

228. Lavanya Kunduru, S.C.R. Roshan, B.K. Latha, K.P.N. Murthy and V.S.S. Sastry, Polymer Network Induced Ordering in Biaxial Nematic Liquid Crystals: A Monte Carlo Study, Solid State Physics, Proceedings of the 55th DAE Solid State Physics Symposium 2010. AIP Conf. Proc. 1349, 182-183 (2011); doi: 10.1063/1.3605796

227. Ch Sandhya, K. Hima Bindu, K. P. N. Murthy and V. S. S. Sastry, Phase Transition in a Bond Fluctuating Linear Homo Polymer, Solid State Physics, Proceedings of the 55th DAE Solid State Physics Symposium 2010, AIP Conf. Proc. 1349, 117-118 (2011); doi: 10.1063/1.3605765

226. Electronic structure and optical properties of Ca(NH2BH3) 2 studied from GW calculations Bheema Lingam,C., Ramesh Babu,K., Tewari, S.P., Vaitheeswaran, G. , Lebègue, S.Journal of Physical Chemistry C 115 (38) , pp. 18795-18801(2011)

225. Thermoelastic properties of ScB2, TiB2, YB4 and HoB4: Experimental and theoretical studies Waśkowska, A., Gerward, L. , Staun Olsen, J., Ramesh Babu, K., Vaitheeswaran, G., Kanchana, V., Svane, A., Filipov, V.B., Levchenko, G., Lyaschenko, A,Acta Materialia 59 (12) , pp. 4886-4894(2011)

224. Structural, electronic, bonding, and elastic properties of NH3BH3: A density functional study Bheema Lingam,C., Ramesh Babu, K., Tewari, S.P.ab, Vaitheeswaran, G, Journal of Computational Chemistry 32 (8) , pp. 1734-1742 (2011)

223. High-pressure study of lithium azide from density-functional calculations Ramesh Babu, K., Bheema Lingam, C., Tewari, S.P., Vaitheeswaran, G.,Journal of Physical Chemistry A 115 (17) , pp. 4521-4529(2011)

222. Electronic structure, optical properties, and bonding in alkaline-earth halofluoride scintillators: BaClF, BaBrF, and BaIF Yedukondalu, N., Ramesh Babu, K., Bheemalingam, C., Singh, D.J., Vaitheeswaran, G., Kanchana, V.,Physical Review B - Condensed Matter and Materials Physics 83 (16) , art. no. 165117(2011)

221. Structural, thermodynamic and optical properties of MgF2 studied from first-principles theory Ramesh Babu, K., Bheema Lingam, C., Auluck, S., Tewari, S.P., Vaitheeswaran, G.,Journal of Solid State Chemistry 184 (2) , pp. 343350(2011)

220. Quantum chemical studies on beryllium hydride oligomers Bheema Lingam,C, Ramesh Babu, K., Tewari, S.P., Vaitheeswaran, G.,Computational and Theoretical Chemistry 963 (2-3) , pp. 371-377(2011)

219. Quasiparticle band structure and optical properties of NH3BH3 Bheema Lingam, C., Ramesh Babu, K., Tewari, S.P., Vaitheeswaran, G., Lebègue, S.,Physica Status Solidi - Rapid Research Letters 5 (1) , pp. 10-12(2011)

218. Ch. Bheema Lingam, K. Ramesh Babu, Surya P Tewari and G. Vaitheeswaran, 2011, “Electronic structure and optical properties of Ca(NH2BH3)2 studied from GW calculations” J. Phys Chem C, 115, 18795. (IF: 4.8)

217. N. Yedu kondalu, K. Ramesh Babu, Ch. Bheema Lingam, D.J. Singh, G. Vaitheeswaran, V. Kanchana, 2011, “Electronic structure, optical and bonding properties of alkaline-earth halofluoride scintillators BaClF, BaBrF. BaIF”, Phys. Rev. B, 83, 165117 (IF: 3.691)

216. Ch. Bheema Lingam, K. Ramesh Babu, Surya P Tewari, G. Vaitheeswaran, 2011, Structral, electronic, bonding and elastic properties of NH3BH3: A Density functional study, J. Comp. Chem, 32, 1734. (IF: 4.05)

215. K. Ramesh Babu, Ch. Bheema Lingam, Surya P Tewari, G. Vaitheeswaran, 2011, High-pressure study on Lithium azide from density functional calculations, J. Phys. Chem A, 115, 4521. (IF: 2.946)

214. A. Waśkowska, L. Gerward, J. Staun Olsen, K. Ramesh Babu, G. Vaitheeswaran, V. Kanchana, A. Svane, V.B. Filipov, G. Levchenko and A. Lyaschenko, 2011, “Thermo-elastic properties of ScB2, TiB2, YB4 and HoB4: Experimental and Theoretical studies”, Acta Materialia, 59, 4886-4894 (IF: 3.781)

213. K. Ramesh Babu, Ch. Bheema Lingam, S. Auluck, Surya P Tewari, G. Vaitheeswaran, 2011, Strutcural, thermodynamic and optical properties of MgF2 studied from first principles theory, J. Solid State Chem 184, 343. (IF: 2.159)

212. Ch. Bheema Lingam, K. Ramesh Babu, Surya P Tewari, G. Vaitheeswaran, 2011, Quantum chemical studies on BeH2 oligomers, Computational and Theoretical Chem 963, 371. (IF: 1.228)

211. Ch. Bheema Lingam, K. Ramesh Babu, Surya P Tewari, G. Vaitheeswaran and S. Lebègue, 2011, Quasi particle band structure and optical properties of NH3BH3 Phys. Status Solid RRL 5, No:1, 10. (IF: 2.815)

210. Tanmoy Roy, T. Rajagopala Rao and S. Mahapatra Quantum dynamics of H LiH reaction on its electronic ground state Chem. Phys. Lett., 501, 252-256 (2011).

209. T. R. Rao and S. Mahapatra Nuclear motion on the orbitally degenerate electronic ground state of fully deuterated triatomic hydrogen J. Chem. Phys. 134, 204307 (1-16) (2011).

208. S. Ghanta, V. S. Reddy and S. Mahapatra Theoretical study of electronically excited radical cations of naphthalene and anthracene as archetypal models for astrophysical observations. I. Static aspects Phys. Chem. Chem. Phys. 13, 1452314530 (2011).

207. S. Ghanta, V. S. Reddy and S. Mahapatra Theoretical study of electronically excited radical cations of naphthalene and anthracene as archetypal models for astrophysical observations. II. Dynamical consequences Phys. Chem. Chem. Phys. 13, 14531-14541 (2011).

206. T. Mondal and S. Mahapatra, Photo physics of fluorinated benzene. I. Quantum chemistry, J. Chem. Phys. 133, (8), 084304 (2010)

205. T. Mondal and S. Mahapatra, Photo physics of fluorinated benzene. II. Quantum dynamics, J. Chem. Phys. 133, (8), 084305 (2010)

204. D. Jayasri, Regina Jose, K. P. N. Murthy and V. S. S. Sastry, Nematic liquid crystals in contact with geometrically and chemically patterned substrates: A Monte Carlo study, arXiv:1010.3106 (2010)

203. P. Ravi, G.M. Gore, Surya P. Tewari and A.K. Sikder, Quantum chemical studies on the fused nitro azoles, Journal of Molecular Structure , 955(1-3), 171-177, (2010)

202. P. Ravi, G.M. Gore, V. Venkatesan, Surya P. Tewari and A.K. Sikder, Theoretical studies on the structure and detonation properties of amino-, methyl-, and nitro-substituted 3, 4, 5-trinitro-1H-pyrazoles, Journal of Hazardous Materials, 183, (1-39), 2010, 859-865

201. P. Ravi, G.M. Gore, Surya P. Tewari and A.K. Sikder, Quantum chemical studies on the condensed polynitroazoles, Journal of Molecular Structure: THEOCHEM 958, (1-3), 2010, 52-58

200. Chandramohan Reddy, Tamatam; Aparoy, Polamarasetty; Kishore Babu, Neela; Anil Kumar, Kotha; Kumar Kalangi, Suresh; Reddanna, Pallu, Kinetics and Docking Studies of a COX-2 Inhibitor Isolated from Terminalia bellerica Fruits, Protein and Peptide Letters, 17, (10), 2010, pp. 1251-1257(7)

199. Nimmanapalli P. Reddy, Polamarasetty Aparoy, T. Chandra Mohan Reddy, Chandrani Achari, P. Ramu Sridhar and Pallu Reddanna, Design, synthesis, and biological evaluation of prenylated chalcones as 5-LOX inhibitors, Bioorganic

198. A. R. Biju and M. V. Rajasekharan, Polymorphism in the nitrate salt of the [Mn (acetylacetonate)2(H2O)2] ion, Acta Crystallographica Section B Structural Science 66, (2010), 373-379

197. Aparoy, P.; Reddy, R.N.; Guruprasad, Lalitha; Reddanna, P, Computational Analysis of Interactions of Argadin with Chitotriosidase, Chitinase and Acidic Mammalian Chitinase: Hints for Specific Inhibitor Design, Letters in Drug Design

196. Prasad, Dasari L. V. K.; Jemmis, Eluvathingal D.; Stuffed Fullerenelike boron carbide nano clusters, Applied Physics Letters 96, (2), 023108 - 023108-3, (2010)

195. Lavanya Kundu, S C R Roshan, B K Latha, K P N Murthy, and V S S Sastry, Polymer network induced order in biaxial nematic liquid crystals: A Monte Carlo Study, Solid State Physics (India) 55 (2010)

194. B. K. Kuntal, P. Aparoy, P. Reddanna, EasyModeller: A graphical interface to MODELLER, BMC Research Notes 3, 226 (2010).

193. B. Sudhamalla, M. Gokara, N. Ahalawat, D. G. Amooru, and R. Subramanyam, Molecular Dynamics Simulation and Binding Studies of β-Sitosterol with Human Serum Albumin and Its Biological Relevance, J. Phys. Chem. B 114, 9054 (2010).

192. M. Gokara, B. Sudhamalla, D. G. Amooru, R. Subramanyam, Molecular Interaction Studies of Trimethoxy Flavone with Human Serum Albumin, PLoS ONE, 5, e8834 (2010).

191. A. R. Biju and M. V. Rajasekharan, [Mn(acac)2(HOCH3)2]3[Ce(NO3)6]; Icosahedral Anion Builds a Cubic Network, Crystal Growth

190. A. K. Sharma and R. B. Sunoj, Enamine versus Oxazolidinone: What Controls Stereoselectivity in Proline-Catalyzed Asymmetric Aldol Reactions? Angew. Chem. Int. Ed. 49, 6373, (2010).

189. P. Ravi, G. M. Gore, S. P. Tewari, A. K. Sikdar, Quantum Chemical Studies on the Structure and Detonation Properties of the Fused Polynitrodiazoles: New High Energy Density Molecules, International Journal of Quantum Chemistry, 2010 (accepted).

188. C. B. Lingam, K. R. Babu, S. P. Tewari, G. Vaitheeswaran, S. Lebègue, Quasiparticle band structure and optical properties of NH3BH3, physica status solidi (RRL) – Rapid Research Letters, published online: 2 NOV 2010.

187. S. Neelam, M. Gokara, B. Sudhamalla, D. G. Amooru and R. Subramanyam, Interaction Studies of Coumaroyltyramine with Human Serum Albumin and Its Biological Importance, J. Phys. Chem. B 114, 3005, (2010).

186. S C R Roshan, Lavanya Kundu, Regina Jose, K P N Murthy, and V S S Sastry, Azimuthal bistability in patterned Nematic Liquid Crystal Films: A Monte Carlo study, Solid State Physics (India) 55 (2010)

185. Hima Bindu Kolli, Ch Sandhya, V S S Sastry and K P N Murthy, Phase Transition in a Bond-Fluctuating Lattice Polymer, Solid State Physics (India) 55, (2010)

184. Polamarasetty Aparoy, Bhusan Kumar Kuntal and Pallu Reddanna, Development of Tools and Database for Analysis of Metal Binding Sites in Protein, Protein

183. P. Aparoy, K. Kumar Reddy, Suresh K. Kalangi, T. Chandramohan Reddy, P. Reddanna, Pharmacophore modeling and virtual screening for designing potential 5Lipoxygenase inhibitors, Bioorganic

182. K. Ramesh Babu, Ch. Bheema Lingam, S. Auluck, Surya P. Tewari, and G. Vaitheeswaran, Structural, thermodynamic and optical properties of MgF2 studied from first-principles theory Journal of Solid State Chemistry(2010), doi:10.1016/j.jssc.2010.11.025

181. C. Bheema Lingam, K. Ramesh Babu, Surya P. Tewari, and G. Vaitheeswaran, Quantum chemical studies on beryllium hydride oligomers, Comput. Theoret. Chem. (2010), doi:10.1016/j.comptc.2010.10.050.

180. Angamuthu Abiram, Ponmalai Kolandaivel, Effect of piratoxin II and acutohaemolysin phospholipase (PLA2) proteins on myristic fatty acid – An ONIOM and DFT study, J. Molecular Model, (2010), DOI 10.1007/s00894-010-0681-0, Springer Verlag

179. R. Shankar, P. Kolandaivel, K. Senthilkumar, A theoretical study on decomposition and rearrangement reaction mechanism of trichloroacetyl chloride (CCl3COCl), International Journal of quantum Chemistry, 2010, DOI: 10.1002/qua.22790

178. R. Shankar, P. Kolandaivel, L. Senthilkumar, Interaction studies of cysteine with Li , Na , K , Be2 , Mg2 , and Ca2 metal cation complexes, Journal opf Physical Organic Chemistry, DOI: 10.1002/poc.1786, 2010

177. P. Deepa, P. Kolandaivel, K. Senthilkumar, Structural properties and the effect of 2,6-diaminoanthraquinone on G-tetrad, non-G-tetrads, and mixed tetrads—A density functional theory study, International Journal of Quantum Chemistry, Online submission, DOI: 10.1002/qua.22720, 2010

176. Shinisha, C. B.; Sunoj, R. B. J. Am. Chem. Soc. 2010, 132, 12315.

175. Shinisha, C. B.; Sunoj, R. B. Org. Lett. 2010, 12, 2868.

174. Janardanan, D.; Sunoj, R. B. Org. Biomol. Chem. 2010 (under minor revision).

173. P. Aparoy, T. Leela, R.N. Reddy and P. Reddanna, Computational analysis of R and S isoforms of 12-Lipoxygenases: Homology modeling and Docking studies, Journal of Molecular Graphics and Modelling 27, (6), 2009, 744-750

172. Karunakar Tanneeru, Bandi Madhusudhan Reddy, Lalitha Guruprasad, Threedimensional quantitative structure–activity relationship (3D-QSAR) analysis and Molecular docking of ATP-competitive triazine analogs of human mTOR inhibitors, Med Chem Res (2009) 18:206–220

171. TAPTA KANCHAN ROY and M DURGA PRASAD, Effective harmonic oscillator description of anharmonic molecular Vibration, Journal of Chemical Sciences, 121, 805-810,(2009)

170. Aparoy, Polamarasetty; Chatterjee, Munmun; Guruprasad, Lalitha; Reddanna, Pallu, Structure Prediction of Neuroendocrine Convertase -2: A Potential Target in Various Cancers, Protein and Peptide Letter, 16(4), 383-391, (2009).

169. T. Rajagopala Rao, B. Jayachander Rao and S. Mahapatra, Quantum nonadiabatic dynamics of hydrogen exchange reactions, Chemical Physics 365(3), 129-137, (2009)

168. K. Rajesh and T. P. Radhakrishnan, Optical Response Sensitive to the Assembly in a Molecular Material: Ultrathin Film with a Vanishing Electronic Absorption, Chem. Eur. J. 2009, 15, 2801.

167. P. Aparoy, T. Leela, R.N. Reddy, P. Reddanna, Computational analysis of R and S isoforms of 12-Lipoxygenases: Homology modeling and docking studies, Journal of Molecular Graphics and Modelling 27 (2009) 744–750

166. M Suman Kalyan, G Anjan prasad, V S S Sastry and K. P. N. Murthy, Nonequilibrium Fluctuations and Equilibrium Free Energies, Solid State Physics (India) 54, 525 (2009)

165. V. S. Reddy and S. Mahapatra, Electronic nonadiabatic interactions and ultrafast internal conversion in phenylacetylene radical cation, J. Chem. Phys. 130, 124303 (2009).

164. O. Shameema and E. D. Jemmis, Relative stability of closo-closo, closo-nido, and nido-nido macropolyhedral boranes: The role of orbital compatibility, Chem. Asian J., 4, 1346 (2009).

163. O. Shameema and E. D. Jemmis, Closo versus hypercloso metallaboranes: A DFT study, Inorg. Chem., 48, 7818 (2009).

162. J. Joseph, T. V. RajanBabu and E. D. Jemmis, A Theoretical Investigation of the Mechanism of Hydrovinylation Reaction, Organometallics, 28, 3352 (2009).

161. G. A. Pierce, D. Vidovic, D. L. Kays, N. D. Coombs, A. L. Thompson, E. D. Jemmis, S. De, and S. Aldridge, Half-Sandwich Group 8 Borylene Complexes: Synthetic and Structural Studies and Oxygen Atom Abstraction Chemistry, Organometallics, 28, 2947 (2009).

160. S. De, G. A. Pierce, D. Vidovic, D. L. Kays, N. D. Coombs, E. D. Jemmis, and S. Aldridge, Reactivity of cationic terminal borylene complexes: Novel mechanisms for insertion and metathesis chemistry involving strongly Lewis acidic ligand systems, Organometallics, 28, 2961 (2009).

159. S. Mahapatra, Excited Electronic States and Nonadiabatic Effects in Contemporary Chemical Dynamics, Accounts of Chemical Research, 42, 1004 (2009).

158. B. J. Rao, S. Mahapatra, Journal of Chemical Sciences, 121, 789, (2009).

157. T. Mondal and S. Mahapatra, Phys. Chem. Chem. Phys., 11, 10867, (2009).

156. N. Santhanamoorthi, P. Kolandaivel, K. Senthilkumar, Effect of conformational degrees of freedom on the charge transfer in model tripeptide, Journal of Molecular Graphics and Modelling 27 (2009) 784-791.

155. N. Santhanamoorthi, K. Senthilkumar, P. Kolandaivel, Long-Range Charge Transfer in Donor-Peptide Bridge-Acceptor Model Systems – A Theoretical Study, International Journal of Quantum Chemistry, DOI 10.1002/qua.22530, 2009.

154. K.C.James Raju and K.Sudheendran, Tunable materials and their microwave characterization, Proceedings of International Conference on Microwave – 2008, IEEE, 372

153. G. Lakshmi Narayana Rao, K. Venkata Saravanan and K.C. James Raju (IEEE Member)Ferroelectric Thin Film Based Tunable Devices for Software Defined Radio Application TENCON 2008 - 2008 IEEE Region 10 Conference, Paper number 26, Issue Date, 19-21 Nov. 2008

152. V. Sivaranjana Reddy and S. Mahapatra, Photo stability of electronically excited polyacenes: A case study of vibronic coupling in the Naphthalene radical cation, J. Chem. Phys. 128, (09), 1104 (2008)

151. D. Jayasri, N. Satyavathi, V. S. S. Sastry and K. P. N. Murthy, ‘Phase transition in liquid crystal elastomers-A Monte Carlo study employing nonBoltzmann sampling’, Physica A 388, 385 2008; [preprint: arXiv:condmat/060526(2006)].

150. G. Sai Preeti, V. Vijay Kumar, V. S. S. Sastry, K. P. N. Murthy, Monte Carlo Study of Radial and axial ordering in cylindrical films and liquid crystals, OA-14OR57, ICMAT 2007,Singapore 2007 (oral presentation). Comp. Mater. Sci 44, 180 (2008)

149. V. Sivaranjana Reddy and S. Mahapatra,\"Photostability of electronically excited polyacenes: a case study of vibronic coupling in the naphthalene radical cation \", J. Chem. Phys. 128, 091104 (2008).

148. D. Jayasri, V. S. S. Sastry and K. P. N. Murthy, OR-14-OR-57, ICMAT-07, Singapore 2007 (oral presentation). Comp Mat Sci. 44, 185 (2008)

147. M. M. Deshmukh, L. J. Bartolotti and S. R. Gadre, “Intramolecular Hydrogen Bonding and Cooperative Interactions in Carbohydrates via the Molecular Tailoring Approach”, J. Phys. Chem A, 112, 312 (2008).

146. A. R. Biju and M. V. Rajasekharan, Unusual coordination geometries of silver(I) 4,5-diazafluoren-9-one complexes, Polyhedron 27, 2065 (2008).

145. E. D. Jemmis and D. L. V. K. Prasad, Unknowns in the chemistry of boron, Current Science, 95, 1277 (2008).

144. O. Shameema and E. D. Jemmis, Orbital Compatibility in the Condensation of Polyhedral Boranes, Angewandte Chemie, 47, 5561 (2008).

143. O. Shameema, B. Pathak and E. D. Jemmis, A Theoretical study of the reaction of B20H16 with MeCN: closo:closo to closo:nido conversion, Inorganic Chemistry, 47, 4375 (2008).

142. D. Mallick, P. Parameswaran, and E. D. Jemmis, Structure and Bonding in Cyclic Isomers of B2AlHnm (n = 3-6, m = -2 to 1): A Comparative Study with B3Hnm, BAl2Hnm and Al3Hnm, J. Phys. Chem. A, 112, 13080 (2008).

141. S. Ghosh, D. Usharani, A. Paul, S. De, E. D. Jemmis and S. Bhattacharya, Design, Synthesis, and DNA Binding Properties of Photoisomerizable AzobenzeneDistamycin Conjugates: An Experiment al and Computational Study, Bioconjugate Chemistry, 19, 2332 (2008).

140. S. Ghosh, D. Usharani, S. De, E. D. Jemmis, S. Bhattacharya, Photophysical and Duplex-DNA-Binding Properties of Distamycin Dimers Based on 4,4\' and 2,2\'Dialkoxyazobenzenes as the Core, Chemistry - An Asian Journal, 3, 1949 (2008).

139. G. Sai Preeti, V. Vijay Kumar, V.S.S. Sastry, K.P.N. Murthy, Monte Carlo study of radial and axial ordering in cylindrical films of liquid crystal, Computational Materials Science 44, 180 (2008).

138. S. K. Chandran, N. K. Nath, S. Roy and A. Nangia, Polymorphism in Fuchsones, Crystal Growth

137. T. S. Thakur and G. R. Desiraju, Crystal Growth

136. A. Kumar, S. De, A. G. Samuelson and E. D. Jemmis, “Differing Reactivities of Zirconium and Titanium Alkoxides with Phenyl Isocyanate: an Experimental and Computational Study”, Organometallics, 27, 955-960, (2008).

135. \"Noise-induced firing and synchronization in coupled theta neurons\", -- Nishant Malik, J. Balakrishnan

134. \"Noise induced synchronous activity in coupled theta neurons\", -- Nishant Malik, J. Balakrishnan

133. P. Aparoy, R. N. Reddy, Lalitha Guruprasad, M. R. Reddy, P. Reddanna, Homology modeling of 5-lipoxygenase and hints for better inhibitor design, J Comput Aided Mol Des (2008) 22:611–619

132. D. L. V. K. Prasad, E. D. Jemmis, Stuffing Improves the Stability of Fullerene-like Boron Clusters, Physical Review Letters, 100, 165504 (2008).

131. D. Usharani, P. Srivani, G. N. Sastry, E. D. Jemmis, A pH Dependence of 310-Helix versus Turn in M-loop Region of PDE4: Observations on PDB Entries and an Electronic Structure Study, Journal of Chemical Theory and Computation, 4, 9741 (2008).

130. Phani Murali Krishna and Ashok Chatterjee, Existence of a metallic phase in a 1D Holstein–Hubbard model at half filling, Physica C: Superconductivity 457, (1-2), 2007, 55-59

129. V. Arun • G. P. Preetha • S. Manju •A. R. Biju • K. K. M. Yusuff, Hydrogen Bonded Triple Helical Structure of 3-Hydroxyquinoxaline-2-carboxalidine- 4- aminoantipyrine, Journal of Chemical Crystallography 41, (7), 1013-1017

128. T.K. Prasad and M.V. Rajasekharan [M (dipicH2)(H2O)3]2 , M = Ni, Cu, Zn (dipicH2 = dipicolinic acid) – A combine crystallographic, Spectroscopic and computational study, Polyhedron 26, (7), 2007, 1364-1372

127. N. Jagadeesh Babu and Ashwini Nangia High Z9 polymorphs have shorter C–H…O interactions and O–H…OHydrogen bonds, CrystEngComm, , 9, 980–983, (2007)

126. Torsten Beweries, Vladimir V. Burlakov, Marc A. Bach, Stephan Peitz, Perdita Arndt, Wolfgang Baumann, Anke Spannenberg, Uwe Rosenthal, Biswarup Pathak and Eluvathingal D. Jemmis, Tandem-Aktivierung von Si-C- und C-H-Bindungen bei Decamethylhafnocen and Bis(trimethylsilyl)acetylene, Angewandte Chemie 119, (36), (2007)

125. T. K. Roy, S. Ghanta, T. Mondal, B. Saritha, S. Mahapatra and M. Durga Prasad, “ Conformational Preferences of Mono-substituted cyclohydronitrogens: A theoretical Study, Journal of Molecular Structure: THEOCHEM 822 (2007) 145-150.

124. M. M. Deshmukh, C. H. Suresh and S. R. Gadre, “Intramolecular Hydrogen Bond Energy in Polyhydroxy Systems: A Critical Comparison of Molecular Tailoring and Isodesmic Approaches”, J. Phys. Chem. A, 111, 6472 (2007)

123. K. V. Jovan Jose and S. R. Gadre, K. Sundararajan and K. S. Viswanathan, “Effect of matrix on IR frequencies of acetylene and acetylene-methanol complex: Infrared matrix isolation and ab initio study”, J. Chem. Phys. 127, 104501 (2007).

122. M. Saharay and S. Balasubramanian, “Intermolecular Structure and Dynamics in Supercritical Carbon dioxide with Pressure: An Ab Initio Molecular Dynamics Study”, Journal of Physical Chemistry B 111, 387-392 (2007).

121. B.L. Bhargava and S. Balasubramanian, “Probing Anion-Carbon dioxide Interactions in Room Temperature Ionic Liquids: Gas Phase Cluster Calculations”, Chemical Physics Letters 444, 242-246 (2007).

120. Dandamudi Usha Rani, Dasari L. V. K. Prasad, John F. Nixon, Eluvathingal D. Jemmis, J. Comp. Chem., 28, 310-319 (2007) “Electronic Structure and Bonding Studies on Triple-Decker Sandwich Complexes with a P6 Middle Ring.”

119. Jorly Joseph and Eluvathingal D. Jemmis, J. Am. Chem. Soc., 129, 4620-4632 (2007) “Red- Blue- or No-Shift in Hydrogen Bonds: A Unified Explanation.”

118. Torsten Beweries, Vladimir V. Burlakov, Marc A. Bach, Stephan Peitz, Perdita Arndt, Wolfgang Baumann, Anke Spannenberg, Uwe Rosenthal, Biswarup Pathak, and Eluvathingal D. Jemmis, Angewandte Chemie, 46, 6907-6910 (2007) “Tandem SiH/CH Activation for Decamethylhafnocene and Bis(trimethylsilyl)acetylene.”

117. Susmita De, Pattiyil Parameswaran and Eluvathingal D. Jemmis, Inorg. Chem.,46, 6091-6098 (2007) “A Theoretical Study on the Mechanism of Boron Metathesis.”

116. M. C. Sajimon, D. Ramaiah, C. H. Suresh, W. Adam, F. D. Lewis, M. V. George, \'Photochromic Dibenzobarrlenes: Long-Lived Triplet Biradical Intermediates \', J. Am. Chem. Soc. 2007; 129, 9439-9445.

115. A. Patra, S. Philip Anthony and T. P. Radhakrishnan, Adv. Funct. Mater. 2007, 17, 2077. Tris(4-cyanophenyl)amine : Simple Synthesis via Self-assembly; Strong Fluorescence in Solution, Nano/microcrystals and Solid

114. G. Sai Preeti, N. Satyavathi, V.S.S. Sastry and K.P.N. Murthy, ‘Anchoring Transition and Director Fluctuations in Liquid Crystal Droplets’, Proceedings of the 52nd DAE Solid State Physics Symposium, 2007; Phys. Rev. E, 2007 (communicated),

113. D. Jayasri, V.S. S. Sastry and K. P.N. Murthy, ’Effect of cross-link density on the nematic-isotropic phase transition in liquid crystal elastomers’, J. Comp. Mat. Science, 2007 (in press).

112. D. Jayasri, T. Sairam, V. S. S. Sastry and K. P. N. Murthy, ’Surface anchoring in thin nematic films: A non-Boltzmann Monte Carlo Simulation’, Proceedings of the 52nd DAE Solid State Physics Symposium, 2007

111. G. Sai Preeti, N. Satyavathi, V. S. S. Sastry and K. P. N. Murthy, B33, DAE Solid State Symposium 2007 (poster presentation).

110. D. Jayasri, T. Sairam, V. S. S. Sastry and K. P. N. Murthy, B9, DAE Solid State Symposium 2007 (poster presentation).

109. Fam Le Kien, S Dutta Gupta and K Hakuta, “Optical excitation spectrum of an atom in a surface-induced potential”, Phys. Rev A75 , 032508-1-6 (2007) .

108. Fam Le Kien, S Dutta Gupta and K Hakuta, “Phonon-mediated decay of an atom in a surface-induced potential”, Phys. Rev A75, 062904-1-13 (2007).

107. S Dutta Gupta, “Strong interaction mediated critical coupling at two distinct frequencies”, Opt. Lett. 32, 1483-1485 (2007).

106. Subimal Deb, Shourya Dutta Gupta, J Banerji and S Dutta Gupta, “Critical coupling at oblique incidence”, J. Opt. A : Pure and Appl. Opt. 9, 555-559 (2007).

105. S Dutta Gupta and G S Agarwal, “A new approach for broadband omnidirectional antireflection coating”, Opt. Expess 15, 9614-9624 (2007).

104. V.Madhurima, K.Sudheendran and K.C.James Raju, “The possible formation of nano-clusters of succinic acid and maleic acid in tetrahydofuran due to in complete salvation”, Molecular Simulation, Vol. 33 No 14, 2007, pp1119-1128.

103. V. Madhurima. K.Sudheendran

102. S. Ghanta and S. Mahapatra, \" Vibronic dynamics in the low-lying coupled electronic states of methyl cyanide radical cation\", Chem. Phys. (2007), doi:10.1016/j.chemphys.2007.10.029

101. B. Jayachander Rao and S. Mahapatra,\"Quantum wavepacket dynamics of N(2D) H2 reaction\", J. Chem. Phys. 127, 244307 (2007).

100. B. Jayachander Rao and S. Mahapatra,\"On the electronic non adiabatic effects in the H H2 reaction dynamics \", Indian. J. Phys. 81, 1003 (2007).

99. Tapta Kanchan Roy, Susanta Ghanta, Tanmoy Mondal, Banda Saritha, S. Mahapatra, and M. Durga Prasad,\" Conformational preferrences of mono substituted cyclhydronitrogens : A Theoretical study\", J. Mol. Sturct. (THEOCHEM.) 822 (2007) 145.

98. S. Ghosal, B. Jayachander Rao and S. Mahapatra,\" Reactive chemical dynamics through conical intersections:” J. Chem. Sci. 119, 401 (2007).

97. S. Ghosal and S. Mahapatra,\"Nonadiabatic dissociation dynamics of Cl...HD van der Waals complex initiated by electron detachment of Cl-.. HD\", J. Photochemistry and Photobiology A. 190, 161 (2007).

96. B. Jayachander Rao, R. Padmanaban and S. Mahapatra, \"Nonadiabatic quantum wave packet dynamics of H H2 (HD) reactions\", Chem. Phys. 333, 135 (2007).

95. V. Sivaranjana Reddy, T. S. Venkatesan and S. Mahapatra, \"Vibronic interactions in the photodetachment spectroscopy of phenide anion\", J. Chem. Phys. 126, 074306 (2007).

94. T. S. Venkatesan, S. Mahapatra, H. D. Meyer, H. Köppel and L. S. Cederbaum, \"Multimode Jahn-Teller and pseudo-Jahn-Teller interactions in the cyclopropane radical cation: complex vibronic spectra and nonradiative decay dynamics\", J. Phys. Chem. A. 111, 1746 (2007).

93. T. S. Venkatesan, S. Mahapatra, H. Köppel and L. S. Cederbaum, \"On the Jahn-Teller and pseudo-Jahn-Teller effects in the photoelectron spectroscopy of cyclopropane\", J. Mol. Struct. 838, 100 (2007).

92. R.N. Reddy, Ravichandra Mutyala, P. Aparoy, P. Reddanna and M. Rami Reddy, Computer Aided Drug Design Approaches to Develop Cyclooxygenase Based Novel Anti-Inflammatory and Anti-Cancer Drugs, Current Pharmaceutical Design, 2007, 13, 3505-3517.

91. Tejender S. Thakur and Gautam R. Desiraju, Misassigned C–H Cu agostic interaction in a copper(II) ephedrine derivative is actually a weak, multicentred hydrogen bond, Chem. Commun., 552-554, (2006)

90. Bipul Sarma, Saikat Roy and Ashwini Nangia, Polymorphs of 1, 1-bis(4hydroxyphenyl) cyclohexane and multiple Z9 crystal structures by Melt and Sublimation crystallization, Chem. Commun., 2006, 4918–4920

89. Archan Dey and Gautam R. Desiraju, Dimorphs of 49-amino-4-hydroxy-29methylbiphenyl: Assessment of likelihood of Polymorphism in flexible molecules, CrystEngComm, 2006, 8, 477–481

88. Archan Dey, Narendra Nath Pati and Gautam R. Desiraju, Crystal structure prediction with the supramolecular synthon approach: Experimental Structures of 2- amino-4ethylphenol and 3-amino-2-naphthol and comparison with prediction, CrystEngComm, 2006, 8, 751-755

87. E. D. Jemmis, E. G. Jayasree and P. Parameswaran, Chemical Society Reviews, 35, 157-168 (2006) “Hypercarbons in Polyhedral Structures”.

86. E. D. Jemmis, B. Pathak, R. Bruce King, and Henry F. Schafer III, Chem. Comm., 2164 (2006) “Bond Length and Bond Multiplicity: σ-Bond Prevents Short π-Bonds”.

85. D. L. V. K. Prasad and E. D. Jemmis, Journal of Molecular Structure: THEOCHEM, 771, 111-115 (2006) “Boron and MgB2 Analogs of Fullerenes and Carbon Nanotubes: A Density Functional Theory Study”.

84. E. D. Jemmis and D. L. V. K. Prasad, Journal of Solid State Chemistry, 179, 27682774 (2006) “Icosahedral B12, Macropolyhedral Boranes, b-rhombohedral Boron and Boron Rich Solids”.

83. Reddy A. V, Ravinder K, Narasimhulu M, Sridevi A, Satyanarayana N, Kondapi A. K, Venkateswarlu Y. 2006. New anticancer bastadin alkaloids from the sponge Dendrilla cactos. Bioorg Med Chem., Mar 3; (Epub ahead of print)

82. Conformational, concomitant polymorphs of 4,4-diphenyl-2,5-cyclohexadienone: Conformation and lattice energy compensation in kinetic and thermodynamic polymorphs. Saikat Roy, Rahul Banerjee, Ashwini Nangia, Gert J. Kruger. Chem. Eur. J. 2006, 12, 3777 – 3788.

81. R. Padmanaban and S. Mahapatra,Resonances in H HLi Scattering for nonzero total angular momentum (J>0): A time-dependent wave packet approach\", J. Theor. Comput. Chem. 5, 871 (2006).

80. R. R. Kumar, T. S. Venkatesan, and S. Mahapatra, \"Multistate and multimode vibronic dynamics: the Jahn-Teller and pseudo-Jahn-Teller effects in the ethane radical cation\", Chem. Phys. 329, 76 (2006).

79. T. S. Venkatesan, K. Deepika and S. Mahapatra,\"The Jahn-Teller and pseudo-JahnTeller effects in the anion photoelectron spectroscopy of B3 cluster\", J. Comput. Chem. 27, 1093 (2006).

78. R. Padmanaban and S. Mahapatra, \"Coriolis-coupled wave packet dynamics of H HLi reaction\", J. Phys. Chem. A 110, 6039 (2006).

77. G. M. Krishnan, S. Ghosal and S. Mahapatra , \"A theoretical study of the electronic nonadiabatic transitions in the photoelectron spectroscopy of F2O \", J. Phys. Chem. A 110, 1022 (2006).

76. G. M. Krishnan, S. Ghosal and S. Mahapatra, J. Phys. Chem. A 110, 1022 (2006).

75. D. Jayasri, N. Satyavathi, V.S.S. Sastry and K.P.N. Murthy, “Wang-Landau Monte Carlo simulation of isotropic-nematic transition in liquid crystal elastomers”, ILCC (2006)

74. G. Saipreeti, N. Satyavathi, V.S.S. Sastry and K.P.N. Murthy, “Anchoring transition and influence of director fluctuations in liquid crystal droplets”. ILCC (2006)

73. G. Saipreethi, V.S.S. Sastry and K.P.N. Murthy, “Ordered structures in hybrid liquid crystal films: A non-Boltzmann Monte Carlo study”, ILCC (2006)

72. D. Jayasri, T. Sairam, V.S.S. Sastry and K.P.N. Murthy, “Structural transition in thin nematic films on curved surfaces: Role of surface anchoring”, ILCC (2006)

71. T. Niranjan, D. Jayasri, Arun Agarwal and V.S.S. Sastry, “An efficient and scalable domain decomposition technique for Monte Carlo simulation of 3-D lattice models”, ILCC (2006)

70. D. Jayasri, N. Satyavathi, V.S.S. Sastry and K.P.N. Murthy (2006), “Phase transition in liquid crystal elastomer – a Monte Carlo study employing non-Boltzmann sampling” [submitted for publication] preprint: arXiv:cond-mat/060526

69. M. M. Deshmukh, S. R. Gadre and L. J. Bartolotti, “Estimation of Intramolecular Hydrogen Bond Energy via Molecular Tailoring Approach”, J. Phys. Chem. A, 110, 12519 (2006).

68. Biswarup Pathak, Shanthi Pandian, Narayan Hosmane, Eluvathingal D. Jemmis, Reversal of Stability on Metalation of Pentagonal-Bipyramidal (1-MB6H72-, 1-M-2CB5H71- and 1-M-2,4-C2B4H7) and Icosahedral (1-MB11H122-, 1-M-2-CB10H121- and 1M-2,4-C2B9H12) Boranes (M=Al, Ga, In and Tl) J. Am. Chem. Soc., 128, 1091510922 (2006) “Energetics of Condensation and Relationship to Binuclear Metallocenes.”

67. Jorly Joseph, Dhevalapally B. Ramachary and Eluvathingal D. Jemmis, Org. Biomol. Chem., 4, 2685-2689 (2006) “Electrostatic repulsion as an additional selectivity factor in asymmetric proline catalysis.”

66. G. Lakshmi Narayana Rao, K. Venkata Saravanan, M. Ghanashyam Krishna, K.C. James Raju, “Tunable band pass filter using thin film Barium Strontium Titanate(BST) on low cost quartz substrate” IEEE International Symposium on Microwaves(ISM-2006), Bangalore, Dec 2006.

65. Lakshmi Narayana Rao G, James Raju K C, “Effect of Material Properties on Characteristics of RF MEMS Switches,” The first national conference on application of MEMS to aerospace, RCI, Hyderabad, Dec 2006

64. Lakshmi Narayana Rao G, James Raju K C, “Design of tunable microwave devices using ferroelectric thin films”, Agilent EEsof User Group Meeting, Hyderabad. Nov 2006.

63. Lakshmi Narayana Rao G, James Raju K C, “A varactor tunable coupled line bandpass filter using a coplanar waveguide structure”, Microwave-2006, Jaipur. Oct 2006.

62. V. Madhurima. K.Sudheendran and K.C.James Raju, “Ab initio and dielectric studies of succinic acid and maleic acid in 1,4-dioxane. Molecular Simulation”, Vol.32, No.5, 2006, pp 331-337.

61. Thermodynamics of phosphorylcholine and lysophosphatidylcholine binding to the major protein of bovine seminal plasma, PDC-109, Edited by Sandro Sonnino V. Anbazhagan and Musti J. Swamy, FEBS Letts., 579(13), 2933-2938, (2005)

60. Phani Murali Krishna and Ashok Chatterjee, Polaronic effects in a polar semiconductor quantum strip with transverse parabolic Confinement, Physica E: Lowdimensional Systems and Nanostructures, 30, (1-2), 2005, 64-68

59. V. Aparna, G. Rambabu, S. K. Panigrahi, J. A. R. P. Sarma and G. R. Desiraju, Virtual Screening of 4-Anilinoquinazoline Analogues as EGFR Kinase Inhibitors: Importance of Hydrogen Bonds in the Evaluation of Poses and Scoring Functions, J. Chem. Inf. Model., 2005, 45 (3), pp 725–738

58. Nabil Ali Mohammed Sultan and Musti J. Swamy, Energetic of carbohydrate binding to Momordica charantia (bitter gourd) lectin: An isothermal titration calorimetric study, Archives of Biochemistry and Biophysics 437, (1), 2005, 115-125

57. B. Gopalakrishnan, V. Aparna, J. Jeevan, M. Ravi and G. R. Desiraju, A Virtual Screening Approach for Thymidine Monophosphate Kinase Inhibitors as Ant tubercular Agents Based on Docking and Pharmacophore Models, J. Chem. Inf. Model., 2005, 45 (4), pp 1101–1108

56. M Amaravani, R Nageswara Reddy, G V Reddy, P Reddanna

55. E. D. Jemmis, B. Pathak, and A. Anoop , Inorganic Chemistry, 44; 7184-7188 (2005) “Condensed Two- and Three-Dimensional Aromatic Systems: A Theoretical Study on the Relative Stabilities of Isomers of CB19H16 , B20H15Cl, and B20H14Cl2 and Comparison to B12H10Cl22-, C6H4Cl2, C10H7Cl, and C10H6Cl2”.

54. E. D. Jemmis, P. Parameswaran and A. K. Phukan, 103, 897-903 (2005) “Binuclear Organometallic Compounds Containing Planar Tetra Coordinated Carbon Atoms: Theoretical Study on Geometrical and Bonding Patterns, Molecular Physics”.

53. Sai Krishna AD, Panda G, Kondapi AK. Mechanism of action of ferrocene derivatives on the catalytic activity oftopoisomerase IIalpha and beta--distinct mode of action of two derivatives.Arch Biochem Biophys. 2005, Jun 15;438(2):206-16. This Model has appeared on the cover of the Journal Issue.

52. Ab Initio calculation of vibrational frequencies of GeSI glass, V. Radhika Devi, M.B.Madhavi, E.L.Srihari, K.N.Shrivastava and P. Boolchand, J. Non-Cryst. Solids 351, 489-494(2005).

51. Kondapi A. K, Padmaja G, Satyanarayana N, Mukhopadyaya R, Reitz M. S. 2005. A biochemical analysis of topoisomerase II alpha and beta kinase activity found in HIV1 infected cells and virus. Arch Biochem Biophys. 441, 41-55

50. Sai Krishna A. D, Panda G, Kondapi A. K. 2005. Mechanism of action of ferrocene derivatives on the catalytic activity of topoisomerase II alpha and beta—distinct mode of action of two derivatives. Arch Biochem Biophys. 438, 206-16.

49. Malla Reddy, S., Srinivasulu, M., Satynarayana, N., Kondapi, A. K. and Venkateswarlu, Y. 2005 New potent cytotoxic lamellarin alkaloids from Indian ascidian Didemnum obscurum. Tetrahedron 61, 9242-9247.

48. Kamal A, Gayatri N. L, Reddy D. R, Mohan Reddy P. S, Arifuddin M, Dastidar S. G, Kondapi A. K, and Rajakumar M. 2005, Synthesis and biological evaluation of new 4β-anilino- and β-imido-substituted podophyllotoxin congeners. Bioorg Med Chem. 12, 4197-209.

47. E. D. Jemmis, B. Pathak, and A. Anoop, Inorganic Chemistry, 2005, 44, 7184. “Condensed Two- and Three-Dimensional Aromatic Systems: A Theoretical Study on the Relative Stabilities of Isomers of CB19HC16 , B20H15Cl, and B20H14Cl2 and Comparison to B12H10Cl22-, C6H4Cl2, C10H7Cl, and C10H6Cl2.”

46. D. L. V. K. Prasad, M. M. Balakrishnarajan, and E. D. Jemmis, Phys. Rev. B. 2005, 72, 195102. “Electronic Structure and Bonding of b-Rhombohedral Boron Using Cluster Fragment Approach”

45. R. Padmanaban and S. Mahapatra, Quantum wave packet dynamics of H HLi scattering: Reaction cross section and thermal rate constant, Journal of Chemical Physics 122, 029902, (2005)

44. B. J. Rao, S. Mahapatra, H. Köppel and M. Jungen, J. Chem. Phys. 123, 134325 (2005).

43. T. S. Venkatesan and S. Mahapatra, J. Chem. Phys. 123, 114308 (2005).

42. S. Ghosal and S. Mahapatra, A quantum wave packet dynamical study of the electronic ans spin-orbit coupling effects on the resonances in Cl(2P) H2 scattering, J. Phys. Chem. A 109, 1530 (2005).

41. D. Jayasri, V.S.S. Sastry and K.P.N. Murthy, Phys. Rev. E, 72, 036702 (2005)

40. K.P.N. Murthy and V.S.S. Sastry, Proceedings of International Conference on Plasticity and Related Instabilities, (Eds. S. Dattagupta and Michael Zaiser), p. 18 (2005)

39. Nature of the self-trapping transition in a one-dimensional Holstein-Hubbard model. R. P. Murali Krishna, S. Mukhopadhyay and Ashok Chatterjee, Physics Letters A 327, 67-72 (2004).

38. Adsorption of hydrogen molecule on many surfaces of atoms, V. Radhika Devi and K. N. Shrivastava, Chem. Phys. Lett. 396, 238-244 (2004).

37. Spectroscopy and reactive scattering dynamics at conical intersections of potential energy surfaces, in: Quantum dynamics at conical intersections, S. Mahapatra, Eds. G. A. Worth and S. C. Althorpe, CCP6, Daresbury, 2004, pp. 73-80.

36. Quantum reaction dynamics on coupled multi-sheeted potential energy surfaces, in: Conical Intersections electronic structure, dynamics

35. Quantum nonadiabatic dynamics through conical intersections: Spectroscopy to reactive scattering, S. Mahapatra, Int. Rev. Phys. Chem. 23, 483 (2004).

34. Kumar, R., Prabhu, N. P., Yadaiah, M., and Bhuyan, A. K. (2004). Protein stiffening and entropic stabilization in the subdenaturing limit of guanidine hydrochloride. Biophysical J. 87, 000-xxx.

33. R. Padmanaban and S. Mahapatra, Resonances in three-dimensional H HLi scattering: A time-dependent wave packet dynamical study, Journal of Chemical Physics 120, 1746-1755 (2004).

32. S. Ghosal and S. Mahapatra, Theoretical study of the photodetachment spectroscopy of ClH2-, Chemical Physics Letters 394, 207 (2004)

31. S. Ghosal and S. Mahapatra, A time-dependent wave packet study of the vibronic and spin-orbit coupling effects in the dynamics of Cl(2P) H2HCl(X1Σg ) H(2S) reaction, Journal of Chemical Physics 121, 5740 (2004)

30. Swathi A, Guruprasad K and Guruprasad L, Over-expression of osmotin and chitinase for disease resistance in groundnut (2004), Three-dimensional models and structure analysis of corynemycolyltransferases in Corynebacterium glutamicum and Corynebacterium efficiens. International Journal of Biological Macromolecules 34, 181–189.

29. Helical and Network Coordination Polymers Based on a Novel C2-symmetric Ligand: SHG Enhancement through Specific Metal Coordination, S. Philip Anthony and T. P. Radhakrishnan, Chem. Commun., 2004, 1058.

28. Coordination Polymers of Cu(I) with a Chiral Push-pull Ligand : Hierarchical Network Structures and SHG, S. Philip Anthony and T. P. Radhakrishnan Cryst. Growth Des. (Special Issue: Polymorphism in Crystals) 2004, 4, 1223.

27. Noncentrosymmetric and SHG Active Salts of 4-Nitrophenolate with H-bonded Helical Formations, M. Jaya Prakash and T.P. Radhakrishnan, Cryst. Growth Des. (in press).

26. Laser induced SHG Decay in Langmuir-Blodgett Films: Arresting by Polyelectrolyte Templating, M. Sharath Chandra, M. Ghanashyam Krishna, H, Mimata, J. Kawamata, T. Nakamura and T.P. Radhakrishnan, Adv. Mater. (submitted).

25. Remote Functionalized Nonlinear Optical Chromophore: Optimal Assembly for Second Harmonic Generation in the Solid State M. Jaya Prakash and T.P. Radhakrishnan, J. Mater. Chem. (submitted).

24. Structural variations and polymorphism of some derivatives of 6-amino-2phenylsulfonylimino-1,2-dihydropyridine, M.T. Kirchner, L.S. Reddy, G.R. Desiraju, R.K. R. Jetti, R. Boese, Cryst. Growth

23. Proton transfer and N( )–H×××S(–) hydrogen bonds in the crystal structure of 4aminothiophenol, R.K.R. Jetti, R. Boese, T.S. Thakur, V.R. Vangala, G.R. Desiraju, Chem. Comm., 2526-2527 (2004)

22. Crystal engineering in the aminophenol family. Novel carborundum network ina supramolecular homologous series, A. Dey, G.R. Desiraju, R. Mondal, J.A.K. Howard, Chem. Comm., 2528-2529 (2004)

21. Supramolecular equivalence of ethynyl, chloro, bromo and iodo groups. A comparison of the crystal structures of some 4-phenoxyanilines, A. Dey and G. R. Desiraju, CrystEngComm., 6, 642-646 (2004).

20. A. K. Phukan, R. P. Kalagi, S. R. Gadre and E. D. Jemmis, Inorganic Chemistry, 43; 5824-5832 (2004) “Structure, Reactivity and Aromaticity of Acenes and Their BN Analogs : A Density Functional and Electrostatic Investigation”.

19. P. Kommana, N. Satish Kumar, J. J. Vittal, E. G. Jayasree, E.D. Jemmis and K. C. Kumara Swamy, Organic Letters, 6, 145-148 (2004) “Does a Sterically Bulky Group Occupy the Equatorial Site in Trigonal Bipyramidal Phosphorus?”.

18. Adsorption of hydrogen molecule on many surfaces of atoms, V. Radhika Devi and K. N. Shrivastava, Chem. Phys. Lett., 396, 238-244 (2004).

17. S. Mahapatra, Quantum Dynamics at Conical Intersections, Eds. G. A. Worth and S. C. Althorpe, CCP6, Daresbury, 2004, pp. 73-80.

16. A.K. Chakravarthy, K. Venu, V.S.S. Sastry and K.P.N. Murthy, SPIE (Proceedings of the International Society for Optical Engineering, 5565, 179 (2004)

15. R. Padmanabhan and S. Mahapatra, J. Chem. Phys., 2003, 0000.

14. E. D. Jemmis and E. G. Jayasree, Acc. Chem. Res., 36, 816-824, (2003) “Analogies Between Carbon and Boron”.

13. G.N. Srinivas, A. Anoop, E.D. Jemmis, T.P. Hamilton, K. Lammertsma, J. Leszynki, H.F. Scheafer III, J. Am. Chem. Soc., 125; 16397-16407 (2003) Non-planarity at Tri-coordinated Aluminum and Gallium. Cyclic Structures for X3Hnm.

12. G.N. Srinivas, A. Anoop, E.D. Jemmis, T.P. Hamilton, K. Lammertsma, J. Leszynki, H.F. Scheafer III, J. Am. Chem. Soc., 125; 16397-16407 (2003) “Non-planarity at Tri-coordinated Aluminum and Gallium. Cyclic Structures for X3Hnm”.

11. K. T. Giju, A. K. Phukan and E. D. Jemmis, Angew. Chem., Intl. Ed. Eng., 42, 539- 542 (2003) “Stabilization of Tricoordinate Pyramidal Boron”.

10. K.T. Giju, A.K. Phukan and E.D. Jemmis, Angew. Chem. Intl. Ed. Engl., 2003, 42, 539.

9. G. Mehta, C. Le Droumagueta, K. Islam, A. Anoop and E. D. Jemmis, Tetrahedron Letters, 44, 3109-3113 (2003) “Face-selectivity in [4 2]-cycloadditions to novel polyclic benzoquinones. Remarkable Stereodirecting effects of remote cyclopropane ring and an olefinic bond”.

8. A. Kalyan Chakravarthy, K. Venu and V.S.S. Sastry, presented in the XIV Liquid Crystal Conference held in Zakopane (Poland) during 13th to 17th October, 2003.

7. N. Raghu Ram, K.Venu and V.S.S. Sastry, presented in the XIV Liquid Crystal Conference held in Zakopane (Poland) during 13th to 17th October, 2003.

6. Sudar Olli, Lalitha Guruprasad and P. B. Kirti, Defensins from some plant leguminous species: Sequences and homology modeling, International conference on trends in cellular and molecular biology P 79, March 6-8, 2003, Jawaharlal Nehru University, New Delhi.

5. V.S.S. Sastry, presented in the XIV Liquid Crystal Conference held in Zakopane (Poland) during 13th to 17th October, 2003.

4. S.K. Jami, Lalitha Guruprasad and P.B. Kirti International conference on trends in cellular and molecular biology P 67, March 6-8, 2003, Jawaharlal Nehru University, New Delhi.

3. Lalitha Guruprasad and A. Swathi, 3-D modeling of Antigen-85 likeproteins in the Corynebacterium glutamicum and Corynebacterium efficiens genomes, National seminar on modern biology P 127, August 28-30, 2003 Centre for Biotechnology and Department of Environmental Sciences, Nagarjuna University.

2. S.K. Jami, Lalitha Guruprasad and P.B. Kirti, Molecular and structural analysis of osmotin-like protein from Solanum nigrum, P 132, August 28-30, 2003 Centre for Biotechnology and Department of Environmental Sciences, Nagarjuna University.

1. Swathi A, Guruprasad K and Guruprasad L, Analysis of antigen85 like proteins in bacterial genomes, The first Indian symposium of protein society- Protein Structure & Function P1-19 October 18-20, (2002) IIT Bombay