Electronic structure, optical properties, and bonding in alkaline-earth halofluoride scintillators: BaClF, BaBrF, and BaIF N Yedukondalu, KR Babu, C Bheemalingam, DJ Singh, G Vaitheeswaran, ...
Physical Review B 83 (16), 165117, 2011
39 2011 Computational Study of Structural, Electronic and Optical Properties of Crystalline NH4N3 N Yedukondalu, VD Ghule, V Ganapathy
The Journal of Physical Chemistry C 116 (32), 16910–16917, 2012
38 2012 Phase stability and lattice dynamics of ammonium azide under hydrostatic compression N Yedukondalu, G Vaitheeswaran, P Anees, MC Valsakumar
Physical Chemistry Chemical Physics 17 (43), 29210-29225, 2015
24 2015 Ab initio study of electronic structure, elastic and optical properties of anti-perovskite type alkali metal oxyhalides J Ramanna, N Yedukondalu, KR Babu, G Vaitheeswaran
Solid state sciences 20, 120-126, 2013
24 2013 Pressure induced structural phase transition in solid oxidizer KClO3: A first-principles study N Yedukondalu, VD Ghule, G Vaitheeswaran
The Journal of Chemical Physics 138 (17), 2013
21 2013 Assessing therapeutic potential of molecules: molecular property diagnostic suite for tuberculosis AS Gaur, A Bhardwaj, A Sharma, L John, MR Vivek, N Tripathi, ...
Journal of Chemical Sciences 129, 515-531, 2017
20 2017 Structural, electronic and optical properties of novel carbonate fluorides ABCO3F (A= K, Rb, Cs; B= Ca, Sr) EN Rao, S Appalakondaiah, N Yedukondalu, G Vaitheeswaran
Journal of Solid State Chemistry 212, 171-179, 2014
20 2014 High pressure structural, elastic and vibrational properties of green energetic oxidizer ammonium dinitramide N Yedukondalu, VD Ghule, G Vaitheeswaran
The Journal of Chemical Physics 145 (6), 2016
19 2016 Polymorphism, phase transition, and lattice dynamics of energetic oxidizer ammonium perchlorate under high pressure N Yedukondalu, G Vaitheeswaran
The Journal of Physical Chemistry C 123 (4), 2114-2126, 2019
17 2019 Structural properties of solid energetic materials: a van der Waals density functional study G Vaitheeswaran, KR Babu, N Yedukondalu, S Appalakondaiah
Current Science, 1219-1223, 2014
16 2014 Ab initio study of scintillating lanthanide oxyhalide host materials G Shwetha, V Kanchana, N Yedukondalu, G Vaitheeswaran
Materials Research Express 2 (10), 105901, 2015
15 2015 Ab-initio study of structural, vibrational and optical properties of solid oxidizers N Yedukondalu, G Vaitheeswaran
Materials Chemistry and Physics 181, 54-66, 2016
14 2016 Structural, elastic, electronic and optical properties of layered alkaline-earth halofluoride scintillators V Kanchana, N Yedukondalu, G Vaitheeswaran
Philosophical Magazine 93 (26), 3563-3575, 2013
12 2013 Lattice Instability and Ultralow Lattice Thermal Conductivity of Layered PbIF N Yedukondalu, A Shafique, SC Rakesh Roshan, M Barhoumi, ...
ACS Applied Materials & Interfaces 14 (36), 40738-40748, 2022
11 2022 Unraveling the hidden martensitic phase transition in BaClF and PbClF under high pressure using an ab initio evolutionary approach N Yedukondalu, MM Davari Esfahani
Inorganic chemistry 58 (9), 5886-5899, 2019
11 2019 Anomalous lattice thermal conductivity in rocksalt IIA–VIA compounds SC Rakesh Roshan, N Yedukondalu, R Muthaiah, K Lavanya, P Anees, ...
ACS Applied Energy Materials 5 (1), 882-896, 2021
10 2021 Pressure-Induced Martensitic Phase Transition and Low Lattice Thermal Conductivity of SrClF L Kunduru, N Yedukondalu, SCR Roshan, S Sripada, M Sainath, L Ehm, ...
The Journal of Physical Chemistry C 125 (31), 17261-17270, 2021
10 2021 Prediction and synthesis of dysprosium hydride phases at high pressure NP Salke, MM Davari Esfahani, N Yedukondalu, Y Zhang, IA Kruglov, ...
Inorganic Chemistry 59 (8), 5303-5312, 2020
9 2020 Structural, Vibrational, and Electronic Properties of 1D-TlInTe2 under High Pressure: A Combined Experimental and Theoretical Study S Yesudhas, N Yedukondalu, MK Jana, J Zhang, J Huang, B Chen, ...
Inorganic Chemistry 60 (13), 9320-9331, 2021
8 2021 Structural stability, vibrational, and bonding properties of potassium 1, 1′-dinitroamino-5, 5′-bistetrazolate: An emerging green primary explosive N Yedukondalu, G Vaitheeswaran
The Journal of Chemical Physics 143 (6), 2015
8 2015 
