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Malavi, Pallavi ; Paul, Arpita ; Bera, Achintya ; Muthu, D. V. S. ; Majhi, Kunjalata ; Kumar, P S Anil ; Waghmare, Umesh V. ; Sood, A. K. ; Karmakar, S. (2023) Pressure-induced superconductivity in the weak topological insulator BiSe Physical Review B: Condensed Matter and Materials Physics, 107 (2). ISSN 1098-0121

Arora, Raagya ; Waghmare, Umesh V. ; Rao, C. N. R. (2023) Metavalent Bonding Origins of Unusual Properties of Group IV Chalcogenides Advanced Materials, 35 (7). ISSN 0935-9648

Maria, Ivy ; Arora, Raagya ; Dutta, Moinak ; Roychowdhury, Subhajit ; Waghmare, Umesh V. ; Biswas, Kanishka (2023) Metavalent Bonding-Mediated Dual 6s2 Lone Pair Expression Leads to Intrinsic Lattice Shearing in n-Type TlBiSe₂ Journal of the American Chemical Society, 145 (16). pp. 9292-9303. ISSN 0002-7863

Jain, Priyanka ; Kumari, Gayatri ; Bhogra, Meha ; Yanda, Premakumar ; Joseph, Boby ; Waghmare, Umesh V. ; Narayana, Chandrabhas (2023) Raman Evidence of Multiple Adsorption Sites and Structural Transformation in ZIF-4 Inorganic Chemistry, 62 (20). pp. 7703-7715. ISSN 0020-1669

Acharyya, Paribesh ; Ghosh, Tanmoy ; Pal, Koushik ; Rana, Kewal Singh ; Dutta, Moinak ; Swain, Diptikanta ; Etter, Martin ; Soni, Ajay ; Waghmare, Umesh V. ; Biswas, Kanishka (2022) Glassy thermal conductivity in Cs3Bi2I6Cl3 single crystal Nature Communications, 13 (1). ISSN 2041-1723

Sinha, Subhajit ; Adak, Pratap Chandra ; Chakraborty, Atasi ; Das, Kamal ; Debnath, Koyendrila ; Sangani, L. D. Varma ; Watanabe, Kenji ; Taniguchi, Takashi ; Waghmare, Umesh V. ; Agarwal, Amit ; Deshmukh, Mandar M. (2022) Berry curvature dipole senses topological transition in a moiré superlattice Nature Physics, 18 (7). pp. 765-770. ISSN 1745-2473

Panda, Debendra Prasad ; Swain, Diptikanta ; Chaudhary, Mohit ; Mishra, Samita ; Bhutani, Garima ; De, Arijit K. ; Waghmare, Umesh V. ; Sundaresan, A. (2022) Electron–Phonon Coupling Mediated Self-Trapped-Exciton Emission and Internal Quantum Confinement in Highly Luminescent Zero-Dimensional (Guanidinium)6Mn3X12 (X = Cl and Br) Inorganic Chemistry, 61 (43). pp. 17026-17036. ISSN 0020-1669

Browne, Stephen ; Waghmare, Umesh V ; Singh, Anjali (2022) Opportunities and challenges for 2D heterostructures in battery applications: a computational perspective Nanotechnology, 33 (27). p. 272501. ISSN 0957-4484

Kamali, K. ; Prasad, Suchitra ; Sahoo, Malaya K. ; Behera, J. N. ; Waghmare, Umesh V. ; Narayana, Chandrabhas (2022) Unusual CO2 Adsorption in ZIF-7: Insight from Raman Spectroscopy and Computational Studies Inorganic Chemistry, 61 (30). pp. 11571-11580. ISSN 0020-1669

Dutta, Moinak ; Pal, Koushik ; Etter, Martin ; Waghmare, Umesh V. ; Biswas, Kanishka (2021) Emphanisis in Cubic (SnSe)0.5(AgSbSe2)0.5: Dynamical Off-Centering of Anion Leads to Low Thermal Conductivity and High Thermoelectric Performance Journal of the American Chemical Society, 143 (40). pp. 16839-16848. ISSN 0002-7863

Roychowdhury, Subhajit ; Ghosh, Tanmoy ; Arora, Raagya ; Samanta, Manisha ; Xie, Lin ; Singh, Niraj Kumar ; Soni, Ajay ; He, Jiaqing ; Waghmare, Umesh V. ; Biswas, Kanishka (2021) Enhanced atomic ordering leads to high thermoelectric performance in AgSbTe 2 Science, 371 (6530). pp. 722-727. ISSN 0036-8075

Bhogra, Meha ; Waghmare, Umesh V. (2021) Flat Phonon Band-Based Mechanism of Amorphization of MOF-5 at Ultra-low Pressures Journal of Physical Chemistry C, 125 (27). pp. 14924-14931. ISSN 1932-7447

Makkar, Mahima ; Dheer, Lakshay ; Singh, Anjali ; Moretti, Luca ; Maiuri, Margherita ; Ghosh, Soumen ; Cerullo, Giulio ; Waghmare, Umesh V. ; Viswanatha, Ranjani (2021) Magneto-Optical Stark Effect in Fe-Doped CdS Nanocrystals Nano Letters, 21 (9). pp. 3798-3804. ISSN 1530-6984

Cherevotan, Arjun ; Raj, Jithu ; Dheer, Lakshay ; Roy, Soumyabrata ; Sarkar, Shreya ; Das, Risov ; Vinod, Chathakudath P. ; Xu, Shaojun ; Wells, Peter ; Waghmare, Umesh V. ; Peter, Sebastian C. (2021) Operando Generated Ordered Heterogeneous Catalyst for the Selective Conversion of CO2 to Methanol ACS Energy Letters, 6 (2). pp. 509-516. ISSN 2380-8195

Aggarwal, Abhishek ; Vinayak, Vinayak ; Bag, Saientan ; Bhattacharyya, Chiranjib ; Waghmare, Umesh V. ; Maiti, Prabal K. (2020) Predicting the DNA Conductance Using a Deep Feedforward Neural Network Model Journal of Chemical Information and Modeling, 61 (1). pp. 106-114. ISSN 1549-9596

Acharyya, Paribesh ; Ghosh, Tanmoy ; Pal, Koushik ; Kundu, Kaushik ; Singh Rana, Kewal ; Pandey, Juhi ; Soni, Ajay ; Waghmare, Umesh V. ; Biswas, Kanishka (2020) Intrinsically Ultralow Thermal Conductivity in Ruddlesden–Popper 2D Perovskite Cs2PbI2Cl2: Localized Anharmonic Vibrations and Dynamic Octahedral Distortions Journal of the American Chemical Society, 142 (36). pp. 15595-15603. ISSN 0002-7863

Sarkar, Debattam ; Ghosh, Tanmoy ; Roychowdhury, Subhajit ; Arora, Raagya ; Sajan, Sandra ; Sheet, Goutam ; Waghmare, Umesh V. ; Biswas, Kanishka (2020) Ferroelectric Instability Induced Ultralow Thermal Conductivity and High Thermoelectric Performance in Rhombohedral p-Type GeSe Crystal Journal of the American Chemical Society, 142 (28). pp. 12237-12244. ISSN 0002-7863

Sarkar, Shreya ; Dheer, Lakshay ; Vinod, C. P. ; Thapa, Ranjit ; Waghmare, V. Umesh ; Peter, Sebastian C. (2020) Stress-induced electronic structure modulation of manganese-incorporated Ni2P leading to enhanced activity for water splitting ACS Applied Energy Materials, 3 . pp. 1271-1278. ISSN 2574-0962

Pal, Sukanya ; Grover, Shivani ; Harnagea, Luminita ; Telang, Prachi ; Singh, Anupam ; Muthu, D. V. S. ; Waghmare, U. V. ; Sood, A. K. (2020) Destabilizing excitonic insulator phase by pressure tuning of exciton-phonon coupling Physical Review Research, 2 (4). ISSN 2643-1564

Kumar, Pawan ; Waghmare, Umesh V. (2020) First-principles phonon-based model and theory of martensitic phase transformation in NiTi shape memory alloy Materialia, 9 . p. 100602. ISSN 2589-1529

Roy, Soumyabrata ; Bagchi, Debabrata ; Dheer, Lakshay ; Sarma, Saurav ; Rajaji, Vincent ; Narayana, Chandrabhas ; Waghmare, Umesh ; Peter, Sebastian (2020) Operando Analyses of Highly Enhanced Water Splitting by Electronically Modulated Non-noble Metal Carbides Research Square.

Lee, Hyun-Jae ; Lee, Minseong ; Lee, Kyoungjun ; Jo, Jinhyeong ; Yang, Hyemi ; Kim, Yungyeom ; Chae, Seung Chul ; Waghmare, Umesh ; Lee, Jun Hee (2020) Scale-free ferroelectricity induced by flat phonon bands in HfO2 Science, 369 (6509). pp. 1343-1347. ISSN 0036-8075

Ji, Kunlang ; Paul, Arpita ; Solana-Madruga, Elena ; Arevalo-Lopez, Angel M. ; Waghmare, Umesh V. ; Attfield, J. Paul (2020) YRuO3 : A quantum weak ferromagnet Physical Review Materials, 4 (9). ISSN 2475-9953

Dutta, Moinak ; Matteppanavar, Shidaling ; Prasad, Matukumilli V. D. ; Pandey, Juhi ; Warankar, Avinash ; Mandal, Pankaj ; Soni, Ajay ; Waghmare, Umesh V. ; Biswas, Kanishka (2019) Ultralow Thermal Conductivity in Chain-like TlSe Due to Inherent Tl+ Rattling Journal of the American Chemical Society, 141 (51). pp. 20293-20299. ISSN 0002-7863

Samanta, Manisha ; Ghosh, Tanmoy ; Arora, Raagya ; Waghmare, Umesh V. ; Biswas, Kanishka (2019) Realization of Both n- and p-Type GeTe Thermoelectrics: Electronic Structure Modulation by AgBiSe2 Alloying Journal of the American Chemical Society, 141 (49). pp. 19505-19512. ISSN 0002-7863

Kumar, Narendra ; Rajagopalan, Padmini ; Pankajakshan, Praveen ; Bhattacharyya, Arnab ; Sanyal, Suchismita ; Balachandran, Janakiraman ; Waghmare, Umesh V. (2019) Machine Learning Constrained with Dimensional Analysis and Scaling Laws: Simple, Transferable, and Interpretable Models of Materials from Small Datasets Chemistry of Materials, 31 (2). pp. 314-321. ISSN 0897-4756

Pandey, Richa ; SB, Gangadhar ; Grover, Shivani ; Singh, Sachin Kumar ; Kadam, Ankur ; Ogale, Satishchandra ; Waghmare, Umesh V. ; Rao, V. Ramgopal ; Kabra, Dinesh (2019) Microscopic Origin of Piezoelectricity in Lead-Free Halide Perovskite: Application in Nanogenerator Design ACS Energy Letters, 4 (5). pp. 1004-1011. ISSN 2380-8195

Rajamani, Athimotlu Raju ; Ashly, P. C. ; Dheer, Lakshay ; Sarma, Saurav Ch. ; Sarkar, Sumanta ; Bagchi, Debabrata ; Waghmare, Umesh V. ; Peter, Sebastian C. (2019) Synergetic Effect of Ni-Substituted Pd2Ge Ordered Intermetallic Nanocomposites for Efficient Electrooxidation of Ethanol in Alkaline Media ACS Applied Energy Materials, 2 (10). pp. 7132-7141. ISSN 2574-0962

Gahlot, Kushagra ; K.R., Pradeep ; Camellini, Andrea ; Sirigu, Gianluca ; Cerullo, Giulio ; Zavelani-Rossi, Margherita ; Singh, Anjali ; Waghmare, Umesh V. ; Viswanatha, Ranjani (2019) Transient Species Mediating Energy Transfer to Spin-Forbidden Mn d States in II–VI Semiconductor Quantum Dots ACS Energy Letters, 4 (3). pp. 729-735. ISSN 2380-8195

Samanta, Manisha ; Pal, Koushik ; Pal, Provas ; Waghmare, Umesh V. ; Biswas, Kanishka (2018) Localized Vibrations of Bi Bilayer Leading to Ultralow Lattice Thermal Conductivity and High Thermoelectric Performance in Weak Topological Insulator n-Type BiSe Journal of the American Chemical Society, 140 (17). pp. 5866-5872. ISSN 0002-7863

Srivastav, Anupam ; Kumar, Pawan ; Verma, Anuradha ; Smith, York R. ; Satsangi, Vibha Rani ; Shrivastav, Rohit ; Waghmare, Umesh V. ; Dass, Sahab (2018) Experimental and first-principles studies of BiVO4/BiV1-xMnxO4-y n-n+ homojunction for efficient charge carrier separation in sunlight induced water splitting International Journal of Hydrogen Energy, 43 (33). pp. 15815-15822. ISSN 0360-3199

Ontaneda, Jorge ; Singh, Anjali ; Waghmare, Umesh V ; Grau-Crespo, Ricardo (2018) Origin of the monolayer Raman signature in hexagonal boron nitride: a first-principles analysis Journal of Physics: Condensed Matter, 30 (18). p. 185701. ISSN 0953-8984

Roy, Anand ; Chhetri, Manjeet ; Prasad, Suchitra ; Waghmare, Umesh V. ; Rao, C. N. R. (2018) Unique Features of the Photocatalytic Reduction of H2O and CO2 by New Catalysts Based on the Analogues of CdS, Cd4P2X3 (X = Cl, Br, I) ACS Applied Materials & Interfaces, 10 (3). pp. 2526-2536. ISSN 1944-8244

Perumal, Suresh ; Bellare, Pavithra ; Shenoy, U. Sandhya ; Waghmare, Umesh V. ; Biswas, Kanishka (2017) Low Thermal Conductivity and High Thermoelectric Performance in Sb and Bi Codoped GeTe: Complementary Effect of Band Convergence and Nanostructuring Chemistry of Materials, 29 (24). pp. 10426-10435. ISSN 0897-4756

Jana, Manoj K. ; Pal, Koushik ; Warankar, Avinash ; Mandal, Pankaj ; Waghmare, Umesh V. ; Biswas, Kanishka (2017) Intrinsic Rattler-Induced Low Thermal Conductivity in Zintl Type TlInTe2 Journal of the American Chemical Society, 139 (12). pp. 4350-4353. ISSN 0002-7863

Sarkar, Subhrangsu ; Kulkarni, Nilesh ; Kulkarni, Ruta ; Thekkepat, Krishnamohan ; Waghmare, Umesh ; Ayyub, Pushan (2017) Is There a Lower Size Limit for Superconductivity? Nano Letters, 17 (11). pp. 7027-7032. ISSN 1530-6984

Pankajakshan, Praveen ; Sanyal, Suchismita ; de Noord, Onno E. ; Bhattacharya, Indranil ; Bhattacharyya, Arnab ; Waghmare, Umesh (2017) Machine Learning and Statistical Analysis for Materials Science: Stability and Transferability of Fingerprint Descriptors and Chemical Insights Chemistry of Materials, 29 (10). pp. 4190-4201. ISSN 0897-4756

Datta, A. ; Srirangarajan, A. ; Waghmare, U. V. ; Ramamurty, U. ; To, A. C. (2011) Surface effects on stacking fault and twin formation in fcc nanofilms: a first-principles study Computational Materials Science, 50 (12). pp. 3342-3345. ISSN 0927-0256

Saha, Rana ; Shireen, Ajmala ; Shirodkar, Sharmila N. ; Singh, Mukta Shashi ; Waghmare, Umesh V. ; Sundaresan, A. ; Rao, C. N. R. (2011) Phase transitions of AlFeO₃ and GaFeO₃ from the chiral orthorhombic (Pna2₁) structure to the rhombohedral (R3̅c) structure Inorganic Chemistry, 50 (19). pp. 9527-9532. ISSN 0020-1669

Saha, Rana ; Shireen, Ajmala ; Shirodkar, Sharmila N. ; Waghmare, Umesh V. ; Sundaresan, A. ; Rao, C. N. R. (2011) Effect of Cr and Mn ions on the structure and magnetic properties of GaFeO₃: role of the substitution site Journal of Solid State Chemistry, 184 (9). pp. 2353-2359. ISSN 0022-4596

Chakraborty, Indrani ; Carvalho, Daniel ; Shirodkar, Sharmila N. ; Lahiri, Sandeep ; Bhattacharyya, Somnath ; Banerjee, Rajarshi ; Waghmare, Umesh ; Ayyub, Pushan (2011) Novel hexagonal polytypes of silver: growth, characterization and first-principles calculations Journal of Physics: Condensed Matter, 23 (32). 325401_1-325401_12. ISSN 0953-8984

Grau-Crespo, Ricardo ; de Leeuw, Nora H. ; Hamad, Said ; Waghmare, Umesh V. (2011) Phase separation and surface segregation in ceria-zirconia solid solutions Proceedings of the Royal Society A: Mathematical, Physical & Engineering Sciences, 467 (2131). pp. 1925-1938. ISSN 1364-5021

Kumar, Pradeep ; Bera, Achintya ; Muthu, D. V. S. ; Kumar, Anil ; Waghmare, U. V. ; Harnagea, L. ; Hess, C. ; Wurmehl, S. ; Singh, S. ; Büchner, B. ; Sood, A. K. (2011) Raman evidence for the superconducting gap and spin-phonon coupling in the superconductor Ca(Fe_0.95Co_0.05)₂As₂ Journal of Physics: Condensed Matter, 23 (25). 255403_1-255403_6. ISSN 0953-8984

Sanyal, Suchismita ; Waghmare, Umesh V. ; Ruud, James A. (2011) Adsorption of water on TiN (1 0 0), (1 1 0) and (1 1 1) surfaces: a first - principles study Applied Surface Science, 257 (15). pp. 6462-6467. ISSN 0169-4332

Pundlik, Savita S. ; Kalyanaraman, Kaushik ; Waghmare, Umesh V. (2011) First-principles investigation of the atomic and electronic structure and magnetic moments in gold nanoclusters Journal of Physical Chemistry C, 115 (10). pp. 3809-3820. ISSN 1932-7447

Saha, Rana ; Shireen, Ajmala ; Bera, A. K. ; Shirodkar, Sharmila N. ; Sundarayya, Y. ; Kalarikkal, Nandakumar ; Yusuf, S. M. ; Waghmare, Umesh V. ; Sundaresan, A. ; Rao, C. N. R. (2011) Structure and magnetic properties of the Al_1−xGa_xFeO₃ family of oxides: a combined experimental and theoretical study Journal of Solid State Chemistry, 184 (3). pp. 494-501. ISSN 0022-4596

Saha, Rana ; Shireen, Ajmala ; Bera, A. K. ; Shirodkar, Sharmila N. ; Sundarayya, Y. ; Kalarikkal, Nandakumar ; Yusuf, S. M. ; Waghmare, Umesh V. ; Sundaresana, A. ; Rao, C. N. R. (2011) Structure and magnetic properties of the Al_1-xGa_xFeO₃ family of oxides: a combined experimental and theoretical study Journal of Solid State Chemistry, 184 (3). pp. 494-501. ISSN 0022-4596

Subrahmanyam, K. S. ; Kumar, Prashant ; Maitra, Urmimala ; Govindaraj, A. ; Hembram, K. P. S. S. ; Waghmare, Umesh V. ; Rao, C. N. R. (2011) Chemical storage of hydrogen in few-layer graphene PNAS, 108 (7). pp. 2674-2677. ISSN 0027-8424

Late, Dattatray J. ; Maitra, Urmimala ; Panchakarla, L. S. ; Waghmare, Umesh V. ; Rao, C. N. R. (2011) Temperature effects on the Raman spectra of graphenes: dependence on the number of layers and doping Journal of Physics: Condensed Matter, 23 (5). No pp. given. ISSN 0953-8984

Dutta, Gargi ; Gupta, Asha ; Waghmare, Umesh V. ; Hegdec, M. S. (2011) CO adsorption on ionic Pt, Pd and Cu sites in Ce_1-xM_xO_2-δ (M = Pt²⁺, Pd²⁺, Cu²⁺) Journal of Chemical Sciences, 123 (4). pp. 509-516. ISSN 0253-4134

Dileep, K. ; Panchakarla, L. S. ; Balasubramanian, K. ; Waghmare, U. V. ; Datta, R. (2011) Electron energy loss spectroscopy of ZnO nanocrystals with different oxygen vacancy concentrations Journal of Applied Physics, 109 (6). 063523_1-063523_7. ISSN 0021-8979

Saha, Bivas ; Sands, Timothy D. ; Waghmare, Umesh V. (2011) Electronic structure, vibrational spectrum, and thermal properties of yttrium nitride: a first - principles study Journal of Applied Physics, 109 (7). 073720_1-073720_6. ISSN 0021-8979

Saha, Bivas ; Sands, Timothy D. ; Waghmare, Umesh V. (2011) First-principles analysis of ZrN/ScN metal/semiconductor superlattices for thermoelectric energy conversion Journal of Applied Physics, 109 (8). 083717_1-083717_7. ISSN 0021-8979

Late, Dattatray J. ; Ghosh, Anupama ; Chakraborty, Biswanath ; Sood, A. K. ; Waghmare, Umesh V. ; Rao, C. N. R. (2011) Molecular charge-transfer interaction with single-layer graphene Journal of Experimental Nanoscience, 6 (6). pp. 641-651. ISSN 1745-8080

Choudhury, D. ; Mukherjee, S. ; Mandal, P. ; Sundaresan, A. ; Waghmare, U. V. ; Bhattacharjee, S. ; Mathieu, R. ; Lazor, P. ; Eriksson, O. ; Sanyal, B. ; Nordblad, P. ; Sharma, A. ; Bhat, S. V. ; Karis, O. ; Sarma, D. D. (2011) Tuning of dielectric properties and magnetism of SrTiO₃ by site-specific doping of Mn Physical Review B: Condensed Matter and Materials Physics, 84 (12). 125124_1-125124_7. ISSN 1098-0121

Venu, K. ; Kanuri, S. ; Raidongia, K. ; Hembram, K. P. S. S. ; Waghmare, U. V. ; Datta, R. (2010) Band gap and chemically ordered domain structure of a graphene analogue B_xC_yN_z Solid State Communications, 150 (45-46). pp. 2262-2265. ISSN 0038-1098

Dutta, Gargi ; Saha, Srijan Kumar ; Waghmare, Umesh V. (2010) Effects of Zr and Ti doping on the dielectric response of CeO₂: a comparative first-principles study Solid State Communications, 150 (41-42). pp. 2020-2022. ISSN 0038-1098

Pradhan, Gopal K. ; Kumar, Anil ; Deb, S. K. ; Waghmare, Umesh V. ; Narayana, Chandrabhas (2010) Elastic and structural instability of cubic Sn₃N₄ and C₃N₄ under pressure Physical Review B: Condensed Matter and Materials Physics, 82 (14). 144112_1-144112_5. ISSN 1098-0121

Smith, Kyle C. ; Fisher, Timothy S. ; Waghmare, Umesh V. ; Grau-Crespo, Ricardo (2010) Dopant-vacancy binding effects in Li-doped magnesium hydride Physical Review B: Condensed Matter and Materials Physics, 82 (13). 134109_1-134109_9. ISSN 1098-0121

Nishimatsu, Takeshi ; Iwamoto, Masaya ; Kawazoe, Yoshiyuki ; Waghmare, Umesh V. (2010) First-principles accurate total energy surfaces for polar structural distortions of BaTiO₃, PbTiO₃, and SrTiO₃: consequences for structural transition temperatures Physical Review B: Condensed Matter and Materials Physics, 82 (13). 134106_1-134106_9. ISSN 1098-0121

Choudhury, Debraj ; Hazarika, Abhijit ; Venimadhav, Adyam ; Kakarla, Chandrasekhar ; Delaney, Kris T. ; Sujatha Devi, P. ; Mondal, P. ; Nirmala, R. ; Gopalakrishnan, J. ; Spaldin, Nicola A. ; Waghmare, Umesh V. ; Sarma, D. D. (2010) Electric and magnetic polarizabilities of hexagonal Ln₂CuTiO₆(Ln=Y, Dy, Ho, Er, and Yb) Physical Review B: Condensed Matter and Materials Physics, 82 (13). 134203_1-134203_7. ISSN 1098-0121

Kumar, Anil ; Kumar, Pradeep ; Waghmare, Umesh V. ; Sood, A. K. (2010) First-principles analysis of electron correlation, spin ordering and phonons in the normal state of FeSe_1−x Journal of Physics: Condensed Matter, 22 (38). 385701_1-385701_11. ISSN 0953-8984

Dzade, Nelson Y. ; Obodo, Kingsley O. ; Adjokatse, Sampson K. ; Ashu, Akosa C. ; Amankwah, Emmanuel ; Atiso, Clement D. ; Bello, Abdulhakeem A. ; Igumbor, Emmanuel ; Nzabarinda, Stany B. ; Obodo, Joshua T. ; Ogbuu, Anthony O. ; Femi, Olu Emmanuel ; Udeigwe, Josephine O. ; Waghmare, Umesh V. (2010) Silicene and transition metal based materials: prediction of a two-dimensional piezomagnet Journal of Physics: Condensed Matter, 22 (37). 375502_1-375502_7. ISSN 0953-8984

Kumar, Sandeep ; Hembram, K. P. S. S. ; Waghmare, Umesh V. (2010) Intrinsic buckling strength of graphene: first-principles density functional theory calculations Physical Review B: Condensed Matter and Materials Physics, 82 (11). 115411_1-115411_7. ISSN 1098-0121

Kumar, Anil ; Waghmare, Umesh V. (2010) First-principles free energies and Ginzburg-Landau theory of domains and ferroelectric phase transitions in BaTiO₃ Physical Review B: Condensed Matter and Materials Physics, 82 (5). 054117_1-054117_10. ISSN 1098-0121

Sanyal, Suchismita ; Waghmare, Umesh V. ; Subramanian, P. R. ; Gigliotti, Michael F. X. (2010) First-principles understanding of environmental embrittlement of the Ni/Ni₃Al interface Scripta Materialia, 63 (4). pp. 391-394. ISSN 1359-6462

Kumar, Pradeep ; Kumar, Anil ; Saha, Surajit ; Muthu, D. V. S. ; Prakash, J. ; Waghmare, U. V. ; Ganguli, A. K. ; Sood, A. K. (2010) Temperature-dependent Raman study of a CeFeAsO_0.9F_0.1 superconductor: crystal field excitations, phonons and their coupling Journal of Physics: Condensed Matter, 22 (25). 255402_1-255402_7. ISSN 0953-8984

Das, Hena ; Spaldin, Nicola A. ; Waghmare, Umesh V. ; Saha-Dasgupta, T. (2010) Chemical control of polar behavior in bicomponent short-period superlattices Physical Review B: Condensed Matter and Materials Physics, 81 (23). 235112_1-235112_7. ISSN 1098-0121

Tripathi, Saurabh ; Kumar, Anil ; Waghmare, Umesh Vasudeo ; Pandey, Dhananjai (2010) Effect of NaNbO₃ substitution on the quantum paraelectric behavior of CaTiO₃ Physical Review B, 81 (21). 212101_1-212101_4. ISSN 1098-0121

Bhowmick, Somnath ; Waghmare, Umesh V. (2010) Anisotropy of the Stone-Wales defect and warping of graphene nanoribbons: a first-principles analysis Physical Review B: Condensed Matter and Materials Physics, 81 (15). 155416_1-155416_7. ISSN 1098-0121

Nag, Angshuman ; Raidongia, Kalyan ; Hembram, Kailash P. S. S. ; Datta, Ranjan ; Waghmare, Umesh V. ; Rao, C. N. R. (2010) Graphene analogues of BN: novel synthesis and properties ACS Nano, 4 (3). pp. 1539-1544. ISSN 1936-0851

Deepak, J. ; Pradeep, T. ; Waghmare, U. V. (2010) Interaction of small gold clusters with carbon nanotube bundles: formation of gold atomic chains Journal of Physics: Condensed Matter, 22 (12). 125301_1-125301_6. ISSN 0953-8984

Tripathi, Madhvendra Nath ; Waghmare, Umesh Vasudeo ; Ramesh, Thimmasandra Narayan ; Vishnu Kamath, P. (2010) Polytypism and stacking disorders in nickel hydroxide: a first-principles study Journal of the Electrochemical Society, 157 (3). A280-A284. ISSN 0013-4651

Raidongia, Kalyan ; Nag, Angshuman ; Hembram, K. P. S. S. ; Waghmare, Umesh V. ; Datta, Ranjan ; Rao, C. N. R. (2010) BCN: a graphene analogue with remarkable adsorptive properties Chemistry - A European Journal, 16 (1). pp. 149-157. ISSN 0947-6539

Raidongia, Kalyan ; Hembram, K. P. S. S. ; Waghmare, Umesh V. ; Eswaramoorthy, M. ; Rao, C. N. R. (2010) Synthesis, structure, and properties of mesoporous B/C/N microspheres Zeitschrift für Anorganische und Allgemeine Chemie, 636 (1). pp. 30-35. ISSN 0044-2313

Kumar, Pradeep ; Anil Kumar, ; Saha, Surajit ; Muthu, D. V. S. ; Prakash, J. ; Patnaik, S. ; Waghmare, U. V. ; Ganguli, A. K. ; Sood, A. K. (2010) Anomalous Raman scattering from phonons and electrons of superconducting Solid State Communications, 150 (13-14). pp. 557-560. ISSN 0038-1098

Gupta, Asha ; Waghmare, U. V. ; Hegde, M. S. (2010) Correlation of oxygen storage capacity and structural distortion in transition-metal-, noble-metal-, and rare-earth-ion-substituted CeO₂ from first principles calculation Chemistry of Materials, 22 (18). pp. 5184-5198. ISSN 0897-4756

Saha, Bivas ; Acharya, Jagaran ; Sands, Timothy D. ; Waghmare, Umesh V. (2010) Electronic structure, phonons, and thermal properties of ScN, ZrN, and HfN: a first-principles study Journal of Applied Physics, 107 (3). 033715_1-033715_8. ISSN 0021-8979

Gupta, Asha ; Kumar, Anil ; Hegde, M. S. ; Waghmare, U. V. (2010) Structure of Ce_1-xSn_xO₂ and its relation to oxygen storage property from first-principles analysis Journal of Chemical Physics, 132 (19). 194702_1-194702_8. ISSN 0021-9606

Choudhury, Debraj ; Venimadhav, Adyam ; Kakarla, Chandrasekhar ; Delaney, Kris T. ; Sujatha Devi, P. ; Mondal, P. ; Nirmala, R. ; Gopalakrishnan, J. ; Spaldin, Nicola A. ; Waghmare, Umesh V. ; Sarma, D. D. (2010) Unusual dielectric response in B-site size-disordered hexagonal transition metal oxides Applied Physics Letters, 96 (16). 162903_1-162903_3. ISSN 0003-6951

Bhattacharjee, Joydeep ; Waghmare, Umesh V. (2010) Wannier orbital overlap population (WOOP), Wannier orbital position population (WOPP) and the origin of anomalous dynamical charges Physical Chemistry Chemical Physics, 12 (7). pp. 1564-1570. ISSN 1463-9076

Panchakarla, L. S. ; Subrahmanyam, K. S. ; Saha, S. K. ; Govindaraj, Achutharao ; Krishnamurthy, H. R. ; Waghmare, U. V. ; Rao, C. N. R. (2009) Synthesis, structure, and properties of boron- and nitrogen-doped graphene Advanced Materials, 21 (46). pp. 4726-4730. ISSN 0935-9648

Grau-Crespo, R. ; Smith, K. C. ; Fisher, T. S. ; de Leeuw, N. H. ; Waghmare, U. V. (2009) Thermodynamics of hydrogen vacancies in MgH₂ from first-principles calculations and grand-canonical statistical mechanics Physical Review B: Condensed Matter and Materials Physics, 80 (17). 174117_1-174117_6. ISSN 1098-0121

Mohapatra, Sudip ; Hembram, K. P. S. S. ; Waghmare, Umesh ; Maji, Tapas Kumar (2009) Immobilization of alkali metal ions in a 3D lanthanide-organic framework: selective sorption and H₂ storage characteristics Chemistry of Materials, 21 (22). pp. 5406-5412. ISSN 0897-4756

Jithesh, K. ; Govind, ; Waghmare, U. V. ; Shivaprasad, S. M. (2009) Experimental deduction of In/Si(1 1 1) 2D phase diagram and ab initio DFT modeling of 2√3 phase Applied Surface Science, 256 (2). pp. 348-352. ISSN 0169-4332

Saha, Srijan Kumar ; Chandrakanth, Reddy Ch. ; Krishnamurthy, H. R. ; Waghmare, U. V. (2009) Mechanisms of molecular doping of graphene: a first-principles study Physical Review B, 80 (15). 155414_1-155414_6. ISSN 0163-1829

Paul, Jaita ; Nishimatsu, Takeshi ; Kawazoe, Yoshiyuki ; Waghmare, Umesh V. (2009) Polarization rotation, switching, and electric-field-temperature phase diagrams of ferroelectric BaTiO₃: a molecular dynamics study Physical Review B: Condensed Matter and Materials Physics, 80 (2). 024107_1-024107_6. ISSN 1098-0121

Das, Hena ; Waghmare, Umesh V. ; Saha-Dasgupta, T. ; Sarma, D. D. (2009) Theoretical evidence and chemical origin of the magnetism-dependent electrostructural coupling in La₂NiMnO₆ Physical Review B: Condensed Matter and Materials Physics, 79 (14). 144403_1-144403_5. ISSN 1098-0121

Datta, Aditi ; Waghmare, U. V. ; Ramamurty, U. (2009) Density functional theory study on stacking faults and twinning in Ni nanofilms Scripta Materialia, 60 (2). pp. 124-127. ISSN 1359-6462

Mangalam, R. V. K. ; Ray, Nirat ; Waghmare, Umesh V. ; Sundaresan, A. ; Rao, C. N. R. (2009) Multiferroic properties of nanocrystalline BaTiO₃ Solid State Communications, 149 (1-2). pp. 1-5. ISSN 0038-1098

Waghmare, Umesh V. (2009) Theoretical and computational studies of nano-structures and nanomaterials Journal of the Indian Institute of Science, 89 (1). pp. 9-19. ISSN 0970-4140

Baidya, Tinku ; Dutta, Gargi ; Hegde, M. S. ; Waghmare, Umesh V. (2009) Noble metal ionic catalysts: correlation of increase in COoxidation activity with increasing effective charge on Pd ion in Pd ion substituted Ce_1−xM_xO_2−δ (M=Ti, Zr and Hf) Dalton Transactions (3). pp. 455-464. ISSN 0300-9246

Gupta, Asha ; Kumar, Anil ; Waghmare, Umesh V. ; Hegde, M. S. (2009) Origin of activation of lattice oxygen and synergistic interaction in bimetal-ionic Ce_0.89Fe_0.1Pd_0.01O_2-δ catalyst Chemistry of Materials, 21 (20). pp. 4880-4891. ISSN 0897-4756

Lee, Jun Hee ; Yu, Jaejun ; Waghmare, U. V. (2009) Origin of reduced polarizations in short-period BaTiO₃/SrTiO₃ ferroelectric superlattices Journal of Applied Physics, 105 (1). 016104_1-016104_3. ISSN 0021-8979

Gupta, Asha ; Hegde, M. S. ; Priolkar, K. R. ; Waghmare, U. V. ; Sarode, P. R. ; Emura, S. (2009) Structural investigation of activated lattice oxygen in Ce_1-xSn_xO₂ and Ce_1-x-ySn_xPd_yO_2-δ by EXAFS and DFT calculation Chemistry of Materials, 21 (24). pp. 5836-5847. ISSN 0897-4756

Kahaly, Mousumi Upadhyay ; Singh, Satinder P. ; Waghmare, Umesh V. (2008) Carbon nanotubes with an extended line defect Small, 4 (12). pp. 2209-2213. ISSN 1613-6810

Saha, Srijan Kumar ; Waghmare, U. V. ; Krishnamurthy, H. R. ; Sood, A. K. (2008) Phonons in few-layer graphene and interplanar interaction: a first-principles study Physical Review B, 78 (16). 165421_1-165421_6. ISSN 0163-1829

Dutta, Gargi ; Waghmare, Umesh V. (2008) Ti-doped ThO₂: a first-principles study of dielectric properties Journal of Physics D: Applied Physics, 41 (20). 205414_1-205414_3. ISSN 0022-3727

Nishimatsu, Takeshi ; Waghmare, Umesh V. ; Kawazoe, Yoshiyuki ; Vanderbilt, David (2008) Fast molecular-dynamics simulation for ferroelectric thin-film capacitors using a first-principles effective Hamiltonian Physical Review B: Condensed Matter and Materials Physics, 78 (10). 104104_1-104104_11. ISSN 1098-0121

Kahaly, Mousumi Upadhyay ; Waghmare, Umesh V. (2008) Electronic structure of carbon doped boron nitride nanotubes: a first-principles study Journal of Nanoscience and Nanotechnology, 8 (8). pp. 4041-4048. ISSN 1533-4880

Dutta, Gargi ; Waghmare, Umesh V. (2008) Dielectric response in Ce-doped ThO₂ Physica B: Condensed Matter, 403 (13-16). pp. 2197-2199. ISSN 0921-4526

Nabarro, F. R. N. ; Bartolucci Luyckx, S. ; Waghmare, U. V. (2008) Slip in tungsten monocarbide: I. Some experimental observations Materials Science and Engineering A, 483-484 . pp. 139-142. ISSN 0921-5093

Nabarro, F. R. N. ; Bartolucci Luyckx, S. ; Waghmare, U. V. (2008) Slip in tungsten monocarbide: II. A first-principles study Materials Science and Engineering A, 483-484 . pp. 9-12. ISSN 0921-5093

Kahaly, Mousumi Upadhyay ; Waghmare, Umesh V. (2008) Effect of curvature on structures and vibrations of zigzag carbon nanotubes: a first-principles study Bulletin of Materials Science, 31 (3). pp. 335-341. ISSN 0250-4707

Dutta, Gargi ; Waghmare, Umesh V. (2008) Enhanced dielectric response in ZrO₂ with Th substitution: a first-principles study Solid State Communications, 146 (11-12). pp. 495-497. ISSN 0038-1098

Datta, Aditi ; Waghmare, U. V. ; Ramamurty, U. (2008) Structure and stacking faults in layered Mg-Zn-Y alloys: a first-principles study Acta Materialia, 56 (11). pp. 2531-2539. ISSN 1359-6454

Das, Hena ; Waghmare, Umesh V. ; Saha-Dasgupta, T. ; Sarma, D. D. (2008) Electronic structure, phonons, and dielectric anomaly in ferromagnetic insulating double pervoskite La₂NiMnO₆ Physical Review Letters, 100 (18). 186402_1-186402_4. ISSN 0031-9007

Burton, B. P. ; Cockayne, Eric ; Tinte, Silvia ; Waghmare, U. V. (2008) Effect of nearest neighbor Pb-O divacancy pairs on the ferroelectric-relaxor transition in Pb(Sc_½Nb_½)O₃ Physical Review B: Condensed Matter and Materials Physics, 77 (14). 144114_1-144114_8. ISSN 1098-0121

Ray, Nirat ; Waghmare, Umesh V. (2008) Coupling between magnetic ordering and structural instabilities in perovskite biferroics: a first-principles study Physical Review B: Condensed Matter and Materials Physics, 77 (13). 134112_1-134112_10. ISSN 1098-0121

Thomas, Tiju ; Pandey, Dhananjai ; Waghmare, Umesh Vasudeo (2008) Soft modes at the stacking faults in SiC crystals: first-principles calculations Physical Review B, 77 (12). 121203_1-121203_4. ISSN 1098-0121

Kahaly, Mousumi Upadhyay ; Waghmare, Umesh V. (2008) Contrast in the electronic and magnetic properties of doped carbon and boron nitride nanotubes: a first-principles study Journal of Physical Chemistry C, 112 (10). pp. 3464-3472. ISSN 1932-7447

Paul, J. ; Nishimatsu, T. ; Kawazoe, Y. ; Waghmare, U. V. (2008) A first-principles study of phase transitions in ultrathin films of BaTiO₃ Pramana - Journal of Physics, 70 (2). pp. 263-270. ISSN 0304-4289

Ghosh, Prasenjit ; Bhattacharjee, Joydeep ; Waghmare, Umesh V. (2008) The origin of stability of helical structure of tellurium Journal of Physical Chemistry C, 112 (4). pp. 983-989. ISSN 1932-7447

Pushpa, Raghani ; Waghmare, Umesh ; Narasimhan, Shobhana (2008) Bond stiffening in small nanoclusters and its consequences for mechanical and thermal properties Physical Review B: Condensed Matter and Materials Physics, 77 (4). 045427_1-045427_6. ISSN 1098-0121

Sanyal, Suchismita ; Waghmare, Umesh V. ; Subramanian, P. R. ; Gigliotti, Michael F. X. (2008) Effect of dopants on grain boundary decohesion of Ni: a first-principles study Applied Physics Letters, 93 (22). 223113 _1-223113 _3. ISSN 0003-6951

Dutta, Gargi ; Hembram, K. P. S. S. ; Mohan Rao, G. ; Waghmare, Umesh V. (2008) Enhanced dielectric response of ZrO₂ upon Ti doping and introduction of O vacancies Journal of Applied Physics, 103 (1). 016102_1-016102_3. ISSN 0021-8979

Lee, Jun Hee ; Waghmare, Umesh V. ; Yu, Jaejun (2008) First-principles effective Hamiltonian for ferroelectric polarization in BaTiO₃/SrTiO₃ superlattices Journal of Applied Physics, 103 (12). 124106_1-124106_7. ISSN 0021-8979

Paul, Jaita ; Nishimatsu, Takeshi ; Kawazoe, Yoshiyuki ; Waghmare, Umesh V. (2008) Polarization switching in epitaxial films of BaTiO₃: a molecular dynamics study Applied Physics Letters, 93 (24). 242905_1-242905_3. ISSN 0003-6951

Kahaly, Mousumi Upadhyay ; Ghosh, Prasenjit ; Narasimhan, Shobhana ; Waghmare, Umesh V. (2008) Size dependence of structural, electronic, elastic, and optical properties of selenium nanowires: a first-principles study Journal of Chemical Physics, 128 (4). 044718_1-044718_10. ISSN 0021-9606

Raidongia, Kalyan ; Jagadeesan, Dinesh ; Upadhyay-Kahaly, Mousumi ; Waghmare, U. V. ; Pati, Swapan K. ; Eswaramoorthy, M. ; Rao, C. N. R. (2008) Synthesis, structure and properties of homogeneous BC₄N nanotubes Journal of Materials Chemistry, 18 (1). pp. 83-90. ISSN 0959-9428

David Jeba Singh, D. M. ; Pradeep, T. ; Bhattacharjee, Joydeep ; Waghmare, Umesh V. (2007) Closed-cage clusters in the gaseous and condensed phases derived from sonochemically synthesized MoS₂ nanoflakes Journal of the American Society for Mass Spectrometry, 18 (12). pp. 2191-2197. ISSN 1044-0305

Dasgupta, T. ; Waghmare, U. V. ; Umarji, A. M. (2007) Electronic signatures of ductility and brittleness Physical Review B: Condensed Matter and Materials Physics, 76 (17). 174110 _1-174110 _6. ISSN 1098-0121

Saha, Srijan Kumar ; Waghmare, U. V. ; Krishnamurthy, H. R. ; Sood, A. K. (2007) Probing zone-boundary optical phonons in doped graphene Physical Review B, 76 (20). 201404_1-201404_4. ISSN 0163-1829

Hembram, K. P. S. S. ; Dutta, Gargi ; Waghmare, Umesh V. ; Mohan Rao, G. (2007) Electrical and structural properties of zirconia thin films prepared by reactive magnetron sputtering Physica B: Condensed Matter, 399 (1). pp. 21-26. ISSN 0921-4526

Rodriguez, Efrain E. ; Poineau, Frederic ; Llobet, Anna ; Sattelberger, Alfred P. ; Bhattacharjee, Joydeep ; Waghmare, Umesh V. ; Hartmann, Thomas ; Cheetham, Anthony K. (2007) Structural studies of TcO₂ by neutron powder diffraction and first-principles calculations Journal of the American Chemical Society, 129 (33). pp. 10244-10248. ISSN 0002-7863

Paul, Jaita ; Nishimatsu, Takeshi ; Kawazoe, Yoshiyuki ; Waghmare, Umesh V. (2007) Ferroelectric phase transitions in ultrathin films of BaTiO₃ Physical Review Letters, 99 (7). 077601_1-077601_4. ISSN 0031-9007

Sumithra, S. ; Waghmare, U. V. ; Umarji, A. M. (2007) Anomalous dynamical charges, phonons, and the origin of negative thermal expansion in Y₂W₃O₁₂ Physical Review B: Condensed Matter and Materials Physics, 76 (2). 024307_1-024307_5. ISSN 1098-0121

Ghosh, Prasenjit ; Kahaly, Mousumi Upadhyay ; Waghmare, Umesh V. (2007) Atomic and electronic structures, elastic properties, and optical conductivity of bulk Te and Te nanowires: a first-principles study Physical Review B: Condensed Matter and Materials Physics, 75 (24). 245437_1-245437_7. ISSN 1098-0121

Kahaly, Mousumi Upadhyay ; Waghmare, Umesh V. (2007) Vibrational properties of single-wall carbon nanotubes: a first-principles study Journal of Nanoscience and Nanotechnology, 7 (6). pp. 1787-1792. ISSN 1533-4880

Dutta, Gargi ; Waghmare, Umesh V. ; Baidya, Tinku ; Hegde, M. S. (2007) Hydrogen spillover on CeO₂/Pt: enhanced storage of active hydrogen Chemistry of Materials, 19 (26). pp. 6430-6436. ISSN 0897-4756

Es-Souni, Mohammed ; Pamir Alpay, S. ; Sritharan, Thirumany ; Prellier, Wilfrid ; Waghmare, Umesh V. (2007) Multiferroics: introduction Journal of Materials Research, 22 (8). pp. 2051-2052. ISSN 0884-2914

Sahu, Jyoti Ranjan ; Serrao, Claudy Rayan ; Ray, Nirat ; Waghmare, Umesh V. ; Rao, C. N. R. (2007) Rare earth chromites: a new family of multiferroics Journal of Materials Chemistry, 17 (1). pp. 42-44. ISSN 0959-9428

Gupta, Amita ; Cao, Hongtao ; Parekh, Kinnari ; Rao, K. V. ; Raju, A. R. ; Waghmare, Umesh V. (2007) Room temperature ferromagnetism in transition metal (V, Cr, Ti) doped In₂O₃ Journal of Applied Physics, 101 (9). 09N513_1-09N513_3. ISSN 0021-8979

Kahaly, Mousumi Upadhyay ; Waghmare, Umesh V. (2007) Size dependence of thermal properties of armchair carbon nanotubes: a first-principles study Applied Physics Letters, 91 (2). 023112_1-023112_3. ISSN 0003-6951

Quek, Su Ying ; Biener, Monika M. ; Biener, Juergen ; Bhattacharjee, Joydeep ; Friend, Cynthia M. ; Waghmare, Umesh V. ; Kaxiras, Efthimios (2007) Structure of incommensurate gold sulfide monolayer on Au(111) Journal of Chemical Physics, 127 (10). 104704_1-104704_8. ISSN 0021-9606

Tinte, Silvia ; Burton, B. P. ; Cockayne, Eric ; Waghmare, U. V. (2006) Origin of the relaxor state in Pb(B_xB_1−x')O₃ perovskites Physical Review Letters, 97 (13). 137601_1-137601_4. ISSN 0031-9007

Quek, Su Ying ; Biener, Monika M. ; Biener, Juergen ; Bhattacharjee, Joydeep ; Friend, Cynthia M. ; Waghmare, Umesh V. ; Kaxiras, Efthimios (2006) Rich coordination chemistry of Au adatoms in gold sulfide monolayer on Au(111) Journal of Physical Chemistry B, 110 (32). pp. 15663-15665. ISSN 1520-6106

Datta, A. ; Ramamurty, U. ; Ranganathan, S. ; Waghmare, U. V. (2006) Crystal structures of a Mg-Zn-Y alloy: a first-principles study Computational Materials Science, 37 (1-2). pp. 69-73. ISSN 0927-0256

Dutta, Gargi ; Waghmare, Umesh V. ; Baidya, Tinku ; Hegde, M. S. ; Priolkar, K. R. ; Sarode, P. R. (2006) Reducibility of Ce_1−xZr_xO₂: origin of enhanced oxygen storage capacity Catalysis Letters, 108 (3-4). pp. 165-172. ISSN 1011-372X

Bhattacharjee, Joydeep ; Waghmare, Umesh V. (2006) Localized orbital description of electronic structures of extended periodic metals, insulators, and confined systems: density functional theory calculations Physical Review B: Condensed Matter and Materials Physics, 73 (12). 121102_1-121102_4. ISSN 1098-0121

Lee, Jaichan ; Kim, Leejun ; Kim, Juho ; Jung, Donggeun ; Waghmare, Umesh V. (2006) Dielectric properties of BaTiO₃/SrTiO₃ ferroelectric thin film artificial lattice Journal of Applied Physics, 100 (5). 051613_1-051613_12. ISSN 0021-8979

Dutta, Gargi ; Hembram, K. P. S. S. ; Mohan Rao, G. ; Waghmare, Umesh V. (2006) Effects of O vacancies and C doping on dielectric properties of ZrO₂: a first-principles study Applied Physics Letters, 89 (20). 202904 _1-202904 _3. ISSN 0003-6951

Burton, B. P. ; Cockayne, E. ; Tinte, S. ; Waghmare, U. V. (2006) First-principles-based simulations of relaxor ferroelectrics Phase Transitions, 79 (1-2). pp. 91-121. ISSN 0141-1594

Serrao, Claudy Rayan ; Krupanidhi, S. B. ; Bhattacharjee, Joydeep ; Waghmare, Umesh V. ; Kundu, Asish K. ; Rao, C. N. R. (2006) InMnO₃: a biferroic Journal of Applied Physics, 100 (7). 076104_1-076104_3. ISSN 0021-8979

Dutta, Gargi ; Waghmare, Umesh V. ; Baidya, Tinku ; Hegde, M. S. ; Priolkar, K. R. ; Sarode, P. R. (2006) Origin of enhanced reducibility/oxygen storage capacity of Ce_1-xTi_xO₂ compared to CeO₂ or TiO₂ Chemistry of Materials, 18 (14). pp. 3249-3256. ISSN 0897-4756

Kim, Leejun ; Kim, Juho ; Waghmare, Umesh V. ; Jung, Donggeun ; Lee, Jaichan (2005) Structural transition and dielectric response of an epitaxially strained BaTiO₃/SrTiO₃ superlattice: a first-principles study Physical Review B: Condensed Matter and Materials Physics, 72 (21). 214121_1-214121_7. ISSN 1098-0121

Serrao, Claudy Rayan ; Kundu, Asish K. ; Krupanidhi, S. B. ; Waghmare, Umesh V. ; Rao, C. N. R. (2005) Biferroic YCrO₃ Physical Review B, 72 (22). 220101_1-220101_4. ISSN 1098-0121

David Jeba Singh, D. M. ; Pradeep, T. ; Bhattacharjee, Joydeep ; Waghmare, Umesh V. (2005) Novel cage clusters of MoS₂ in the gas phase Journal of Physical Chemistry A, 109 (33). pp. 7339-7342. ISSN 1089-5639

Burton, Benjamin Paul ; Cockayne, Eric ; Waghmare, Umesh V. (2005) Correlations between nanoscale chemical and polar order in relaxor ferroelectrics and the lengthscale for polar nanoregions Physical Review B: Condensed Matter and Materials Physics, 72 (6). 064113_1-064113_5. ISSN 1098-0121

Prosandeev, S. A. ; Waghmare, U. ; Levin, I. ; Maslar, J. (2005) First-order Raman spectra of AB_½'B_½"O₃ double perovskites Physical Review B: Condensed Matter and Materials Physics, 71 (21). 214307_1-214307_9. ISSN 1098-0121

Sluiter, Marcel H. F. ; Kawazoe, Y. ; Sharma, Parmanand ; Inoue, A. ; Raju, A. R. ; Rout, C. ; Waghmare, U. V. (2005) First principles based design and experimental evidence for a ZnO-based ferromagnet at room temperature Physical Review Letters, 94 (18). 187204_1-187204_4. ISSN 0031-9007

Baettig, Pio ; Schelle, Charles F. ; LeSar, Richard ; Waghmare, Umesh V. ; Spaldin, Nicola A. (2005) Theoretical prediction of new high-performance lead-free piezoelectrics Chemistry of Materials, 17 (6). pp. 1376-1380. ISSN 0897-4756

Neaton, J. B. ; Ederer, C. ; Waghmare, U. V. ; Spaldin, N. A. ; Rabe, K. M. (2005) First-principles study of spontaneous polarization in multiferroic BiFeO₃ Physical Review B: Condensed Matter and Materials Physics, 71 (1). 014113_1-014113_8. ISSN 1098-0121

Bhattacharjee, Joydeep ; Waghmare, Umesh V. (2005) Geometric phases and Wannier functions of Bloch electrons in one dimension Physical Review B: Condensed Matter and Materials Physics, 71 (4). 045106_1-045106_5. ISSN 1098-0121

kim, Leejun ; Kim, Juho ; waghmare, Umesh V. ; Jung, Donggeun ; Lee, Jaichan (2005) Lattice instabilities of BaTiO₃/SrTiO₃ artificial superlattice Integrated Ferroelectrics: An International Journal, 73 (1). pp. 3-10. ISSN 1058-4587

Kim, Leejun ; Kim, Juho ; Jung, Donggeun ; Lee, Jaichan ; Waghmare, Umesh V. (2005) Polarization of strained BaTiO₃/SrTiO₃ artificial superlattice: first-principles study Applied Physics Letters, 87 (5). 052903_1-052903_3. ISSN 0003-6951

Gopal, Priya ; Spaldin, Nicola A. ; Waghmare, Umesh V. (2004) A first-principles study of Wurtzite-structure MnO Physical Review B: Condensed Matter and Materials Physics, 70 (20). 205104_1-205104_8. ISSN 1098-0121

Waghmare, Umesh ; Sluiter, Marcel H. F. ; Kimura, Teiichi ; Goto, Takashi ; Kawazoe, Yoshiyuki (2004) A lead-free high-T_C ferroelectric BaTi₂O₅: a first-principles study Applied Physics Letters, 84 (24). pp. 4917-4919. ISSN 0003-6951

Pushpa, Raghani ; Narasimhan, Shobhana ; Waghmare, Umesh (2004) Symmetries, vibrational instabilities, and routes to stable structures of clusters of Al, Sn, and As Journal of Chemical Physics, 121 (11). pp. 5211-5220. ISSN 0021-9606

Waghmare, Umesh V. (2003) Ab initio study of ferromagnetic La_0.5Ba_0.5CoO₃ Proceedings of the Indian Academy of Sciences - Chemical Sciences, 115 (5-6). pp. 439-446. ISSN 0253-4134

Waghmare, U. V. ; Spaldin, N. A. ; Kandpal, H. C. ; Seshadri, Ram (2003) First-principles indicators of metallicity and cation off-centricity in the IV-VI rocksalt chalcogenides of divalent Ge, Sn, and Pb Physical Review B: Condensed Matter and Materials Physics, 67 (12). 125111_1-125111_10. ISSN 1098-0121

Wang, J. ; Neaton, J. B. ; Zheng, H. ; Nagarajan, V. ; Ogale, S. B. ; Liu, B. ; Viehland, D. ; Vaithyanathan, V. ; Schlom, D. G. ; Waghmare, U. V. ; Spaldin, N. A. ; Rabe, K. M. ; Wuttig, M. ; Ramesh, R. (2003) Epitaxial BiFeO₃ multiferroic thin film heterostructures Science, 299 (5613). pp. 1719-1722. ISSN 0036-8075

Waghmare, Umesh V. ; Cockayne, Eric J. ; Burton, Benjamin P. (2003) Ferroelectric phase transitions in nano-scale chemically ordered PbSc_0.5Nb_0.5O₃ using a first-principles model Hamiltonian Ferroelectrics, 291 (1). pp. 187-196. ISSN 0015-0193

Prosandeev, S. A. ; Waghmare, U. ; Raevski, I. P. ; Jastrabik, L. (2003) The order parameter in relaxors Integrated Ferroelectrics, 58 (1). pp. 1359-1370. ISSN 1058-4587

Tadmor, E. B. ; Waghmare, U. V. ; Smith, G. S. ; Kaxiras, E. (2002) Polarization switching in PbTiO₃: an ab initio finite element simulation Acta Materialia, 50 (11). pp. 2989-3002. ISSN 1359-6454

Singh, Th. B. ; Waghmare, U. V. ; Narayan, K. S. (2001) Photocurrent studies of an active polymer layer in a resonant microcavity Applied Physics Letters, 807 (7). pp. 1213-1215. ISSN 0003-6951

Waghmare, U. V. ; Kim, Hanchul ; Park, I. J. ; Modine, Normand ; Maragakis, P. ; Kaxiras, Efthimios (2001) HARES: an efficient method for first-principles electronic structure calculations of complex systems Computer Physics Communications, 137 (3). pp. 341-360. ISSN 0010-4655

Hill, Nicola A. ; Waghmare, Umesh (2000) First-principles study of strain-electronic interplay in ZnO: stress and temperature dependence of the piezoelectric constants Physical Review B: Condensed Matter and Materials Physics, 62 (13). pp. 8802-8810. ISSN 1098-0121

Ghosez, Ph. ; Cockayne, E. ; Waghmare, U. V. ; Rabe, K. M. (1999) Lattice dynamics of BaTiO₃, PbTiO₃, and PbZrO₃: a comparative first-principles study Physical Review B: Condensed Matter and Materials Physics, 60 (2). pp. 836-843. ISSN 1098-0121

Krakauer, Henry ; Yu, Rici ; Wang, Cheng-Zhang ; Rabe, Karin M. ; Waghmare, Umesh V. (1999) Dynamic local distortions in KNbO₃ Journal of Physics: Condensed Matter, 11 (18). pp. 3779-3787. ISSN 0953-8984

Waghmare, U. V. ; Bulatov, V. ; Kaxiras, E. ; Duesbery, M. S. (1999) Microalloying for ductility in molybdenum disilicide Materials Science and Engineering A, 261 (1-2). pp. 147-157. ISSN 0921-5093

Waghmare, U. V. ; Bulatov, V. ; Kaxiras, E. ; Duesbery, M. S. (1999) < 331 > Slip on {013} planes in molybdenum disilicide Philosophical Magazine A, 79 (3). pp. 655-663. ISSN 0031-8086

Chen, M. ; Waghmare, U. V. ; Friend, C. M. ; Kaxiras, Efthimios (1998) A density functional study of clean and hydrogen-covered α-MoO₃(010): electronic structure and surface relaxation Journal of Chemical Physics, 109 (16). pp. 6854-6860. ISSN 0021-9606

Waghmare, U. V. ; Kaxiras, Efthimios ; Bulatov, V. V. ; Duesbery, M. S. (1998) Effects of alloying on the ductility of MoSi₂ single crystals from first - principles calculations Modelling and Simulation in Materials Science and Engineering, 6 (4). pp. 493-506. ISSN 0965-0393

van de Walle, A. ; Ceder, G. ; Waghmare, U. V. (1998) First-principles computation of the vibrational entropy of ordered and disordered Ni₃Al Physical Review Letters, 80 (22). pp. 4911-4914. ISSN 0031-9007

Waghmare, U. V. ; Rabe, K. M. ; Krakauer, Henry ; Yu, Rici ; Wang, Cheng-Zhang (1998) Effective Hamiltonian for the ferroelectric phase transitions in KNbO₃ AIP Conference Proceedings, 436 . pp. 32-42. ISSN 1551-7616

Radtke, R. J. ; Waghmare, U. ; Ehrenreich, H. ; Grein, C. H. (1998) Theoretical performance of wurtzite and zincblende InGaN/GaN quantum well lasers Applied Physics Letters, 73 (15). pp. 2087-2089. ISSN 0003-6951

Waghmare, U. V. ; Rabe, K. M. (1997) Ab initio statistical mechanics of the ferroelectric phase transition in PbTiO₃ Physical Review B: Condensed Matter and Materials Physics, 55 (10). pp. 6161-6173. ISSN 1098-0121

Waghmare, U. V. ; Rabe, K. M. (1997) Lattice instabilities, anharmonicity and phase transitions in PbZrO₃ from first principles Ferroelectrics, 194 (1). pp. 135-147. ISSN 0015-0193

Rabe, K. M. ; Waghmare, U. V. (1997) Strain coupling in Perovskite structural transitions: a first principles approach Ferroelectrics, 194 (1). pp. 119-134. ISSN 0015-0193

Rabe, K. M. ; Waghmare, U. V. (1996) Strain coupling in the PbTiO₃ ferroelectric transition Philosophical Transactions of the Royal Society A: Mathematical, Physical & Engineering Sciences, 354 (1720). pp. 2897-2914. ISSN 1364-503X

Rabe, K. M. ; Waghmare, U. V. (1996) Ferroelectric phase transitions from first principles Journal of Physics and Chemistry of Solids, 57 (10). pp. 1397-1403. ISSN 0022-3697

Rabe, K. M. ; Waghmare, U. V. (1995) Localized basis for effective lattice Hamiltonians: lattice Wannier functions Physical Review B: Condensed Matter and Materials Physics, 52 (18). pp. 13236-13246. ISSN 1098-0121

Rabe, K. M. ; Waghmare, U. V. (1992) First - principles model Hamiltonians for ferroelectric phase transitions Ferroelectrics, 136 (1). pp. 147-156. ISSN 0015-0193