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Issue Date	Title	Author(s)
2014	Competing Cation-Anion Interactions and Noncentrosymmetry in Metal Oxide-Fluorides: A First-Principles Theoretical Study	Mishra, Abhishek Kumar; Marvel, Michael R.; Poeppelmeier, Kenneth R.; Waghmare, Umesh V.
2014	Emergence of Ferroelectricity at a Metal-Semiconductor Transition in a 1T Monolayer of MoS2	Shirodkar, Sharmila N.; Waghmare, Umesh V.
2014	Evidence of scaling in the high pressure phonon dispersion relations of some elemental solids	Srivastava, Divya; Waghmare, Umesh V.; Sarkar, Subir K.
2014	Composition-dependent photoluminescence and electronic structure of 2-dimensional borocarbonitrides, BCXN (x=1, 5)	Moses, Kota; Shirodkar, Sharmila N.; Waghmare, Umesh V.; Rao, C. N. R.
2014	Contribution of stacking fault in lowering the theoretical density of nickel	Mittra, Joy; Waghmare, Umesh V.; Arya, Ashok; Dey, Gautam K.
2014	Universal binding energy relation for cleaved and structurally relaxed surfaces	Srirangarajan, Aarti; Datta, Aditi; Gandi, Appala Naidu; Ramamurty, U.; Waghmare, Umesh V.
2014	The nature of the structural phase transition from the hexagonal (4H) phase to the cubic (3C) phase of silver	Chakraborty, Indrani; Shirodkar, Sharmila N.; Gohil, Smita; Waghmare, Umesh V.; Ayyub, Pushan
2014	Anomalies and synergy in the caloric effects of magnetoelectrics	Anand, Shashwat; Waghmare, Umesh V.
2014	Tuning electrochemical potential of LiCoO2 with cation substitution: first-principles predictions and electronic origin	Varanasi, Arun Kumar; Bhowmik, Arghya; Sarkar, Tanmay; Waghmare, Umesh V.; Bharadwaj, Mridula Dixit
2014	Characterization of few-layer 1T-MoSe2 and its superior performance in the visible-light induced hydrogen evolution reaction	Gupta, Uttam; Naidu, B. S.; Maitra, Urmimala; Singh, Anjali; Shirodkar, Sharmila N.; Waghmare, Umesh V.; Rao, C. N. R.
2014	Temperature-dependent stability of stacking faults in Al, Cu and Ni: first-principles analysis	Bhogra, Meha; Ramamurty, U.; Waghmare, Umesh V.
2014	Adsorption and splitting of H2S on 2D-ZnO1-xNy: first-principles analysis	Kouser, Summayya; Waghmare, Umesh V.; Tit, Nacir
2014	Experimental and first-principles theoretical studies on Ag-doped cuprous oxide as photocathode in photoelectrochemical splitting of water	Upadhyay, Sumant; Sharma, Dipika; Singh, Nirupama; Satsangi, Vibha R.; Shrivastav, Rohit; Waghmare, Umesh V.; Dass, Sahab
2014	Improved Photoelectrochemical Water Splitting Performance of Cu2O/SrTiO3 Heterojunction Photoelectrode	Sharma, Dipika; Upadhyay, Sumant; Satsangi, Vibha R.; Shrivastav, Rohit; Waghmare, Umesh V.; Dass, Sahab
2014	First principles analysis of graphene and its ability to maintain long-ranged interaction with H2S	Hegde, Vinay I.; Shirodkar, Sharmila N.; Tit, Nacir; Waghmare, Umesh V.; Yamani, Zain H.
2014	First-Principles Study of Structure, Vibrational, and Elastic Properties of Stoichiometric and Calcium-Deficient Hydroxyapatite	Bhat, Soumya S.; Waghmare, Umesh V.; Ramamurty, Upadrasta
2014	Strain induced Z(2) topological insulating state of beta-As2Te3	Pal, Koushik; Waghmare, Umesh V.
2014	High tunability of the work function of (001) surface of ReO3 with O-vacancies: First principles analysis	Suchitra; Pan, Jaysree; Waghmare, Umesh V.
2014	Structural instabilities and wrinkles at the grain boundaries in 2-D h-BN: a first-principles analysis	Singh, Anjali; Waghmare, Umesh V.
2014	A stable, quasi-2D modification of silver: optical, electronic, vibrational and mechanical properties, and first principles calculations	Chakraborty, Indrani; Shirodkar, Sharmila N.; Gohil, Smita; Waghmare, Umesh V.; Ayyub, Pushan