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Issue DateTitleAuthor(s)
2016Crystal Structure and Band Gap Engineering in Polyoxometalate-Based Inorganic-Organic HybridsRoy, Soumyabrata; Sarkar, Sumanta; Pan, Jaysree; Waghmare, Umesh V.; Dhanya, R.; Narayana, Chandrabhas; Peter, Sebastian C.
2014Competing Cation-Anion Interactions and Noncentrosymmetry in Metal Oxide-Fluorides: A First-Principles Theoretical StudyMishra, Abhishek Kumar; Marvel, Michael R.; Poeppelmeier, Kenneth R.; Waghmare, Umesh V.
2014First-Principles Study of Structure, Vibrational, and Elastic Properties of Stoichiometric and Calcium-Deficient HydroxyapatiteBhat, Soumya S.; Waghmare, Umesh V.; Ramamurty, Upadrasta
2016Nanostructured BaTiO3/Cu2O heterojunction with improved photoelectrochemical activity for H-2 evolution: Experimental and first-principles analysisSharma, Dipika; Upadhyay, Surnant; Satsangi, Vibha R.; Shrivastav, Rohit; Waghmare, Umesh V.; Dass, Sahab
2016The Origin of Ultralow Thermal Conductivity in InTe: Lone-Pair-Induced Anharmonic RattlingJana, Manoj K.; Pal, Koushik; Waghmare, Umesh V.; Biswas, Kanishka
2016NH3 adsorption on PtM (Fe, Co, Ni) surfaces: Cooperating effects of charge transfer, magnetic ordering and lattice strainBhattacharjee, Satadeep; Yoo, S. J.; Waghmare, Umesh V.; Lee, S. C.
2016Two-Dimensional Rectangular and Honeycomb Lattices of NbN: Emergence of Piezoelectric and Photocatalytic Properties at NanoscaleAnand, Shashwat; Thekkepat, Krishnamohan; Waghmare, Umesh V.
2016A first-principles study of pressure-induced phase transformation in a rare-earth formate frameworkBhat, Soumya S.; Li, Wei; Cheetham, Anthony K.; Waghmare, Umesh V.; Ramamurty, Upadrasta
2016Structural transformation during Li/Na insertion and theoretical cyclic voltammetry of the delta-NH4V4O10 electrode: a first-principles studySarkar, Tanmay; Kumar, Parveen; Bharadwaj, Mridula Dixit; Waghmare, Umesh V.
2016Superior performance of borocarbonitrides, BxCyNz, as stable, low-cost metal-free electrocatalysts for the hydrogen evolution reactionChhetri, Manjeet; Maitra, Somak; Chakraborty, Himanshu; Waghmare, Umesh V.; Rao, C. N. R.