Research Areas:
Research Activity:

B. Tech. in Metallurgical Engineering at the Indian Institute of Technology, Madras, India

M.S. degree in Materials Science & Engineering at the Washington State University

Ph.D. degree also in Materials Science & Engineering at the University of Illinois, Urbana-Champaign



[184] A. Mannodi-Kanakkithodi, T. D. Huan, R. Ramprasad “Mining materials design rules from data: The example of polymer dielectrics”,  Chem. Mater., (2017). Full text.pdf

[183] S. Biswas, B. Dutta, A. Mannodi-Lanakkithodi, R. Clarke, W. Song, R. Ramprasad, S. L. Suib, “Heterogeneous Mesoporous Manganese/Cobalt Oxide Catalyst for Selective Oxidation of 5-hydroxymethylfurfural to 2,5-diformylfuran”, Chem. Comm., (2017). Full text.pdf

[182] C. Kim, R. Ramprasad, “Dielectric breakdown field of strained silicon under hydrostatic pressure”, Appl. Phys. Lett. 111, 112904 (2017). Full text.pdf

[181] K. Mullick, S. Biswas, C. Kim, R. Ramprasad, A. M. Angeles-Boza, S. L. Suib, “Ullmann Reaction Catalyzed by Heterogeneous Mesoporous Copper/Manganese Oxide: A Kinetic and Mechanistic Analysis”, Inorg. Chem., 56, 10290 (2017). Full text.pdf

[180] T. D. Huan, R. Batra, J. Chapman, S. Krishnan, L. Chen, R. Ramprasad, “A universal strategy for the creation of machine learning-based atomistic force fields”, npj Computational Materials, 3, 27 (2017). Full text.pdf

[179] R. Ramprasad, R. Batra, G. Pilania, A. Mannodi-Kanakkithodi, C. Kim, “Machine Learning and Materials Informatics: Recent Applications and Prospects”, ArXiv e-prints, 1707.07294 (2017). Full text.pdf

[178] R. Batra, T. D. Huan, G. Rossetti, R. Ramprasad, “Dopants Promoting Ferroelectricity in Hafnia: Insights From A Comprehensive Chemical Space Exploration”, Chem. Mater., (2017). Full text.pdf supporting inf.pdf

[177] L. Chen, T. D. Huan, R. Ramprasad, “Electronic Structure of Polyethylene: Role of Chemical, Morphological and Interfacial Complexity”, Sci. Rep., 7 (2017).  Full text.pdf

[176] S. Krishnan, M. K. Mahapatra, P. Singh, R. Ramprasad, “First principles study of Cr poisoning in solid oxide fuel cell cathodes: Application to (La,Sr) CoO3”, ‎Comput. Mater. Sci., 137, 6 (2017). Full text.pdf

[175] C. Kim, T. D. Huan, S. Krishnan, R. Ramprasad, “A hybrid organic-inorganic perovskite dataset”, Scientific Data, 4, 170057 (2017). Full text.pdf

[174] C. Carbogno, R. Ramprasad, M. Scheffler, “Ab Initio Green-Kubo Approach for the Thermal Conductivity of Solids”, Phys. Rev. Lett., 118, 175901, (2017). Full text.pdf

[173] G M. Treich, M. Tefferi, S. Nasreen, A. Mannodi-Kanakkithodi, Z. Li, R. Ramprasad, G A. Sotzing, Y. Cao, “A rational co-design approach to the creation of new dielectric polymers with high energy density”, IEEE Trans. Dielectr. Electr. Insul., 24, 732, (2017). Full text.pdf

[172] R. Batra, T. D. Huan, J. L. Jones, G. Rossetti, Jr., R. Ramprasad, “Factors Favoring Ferroelectricity in Hafnia: A First-Principles Computational Study”, J. Phys. Chem. C, 121, 4139 (2017). Full text.pdf

[171] B. Hu, S. Krishnan,  C. Liang, S-J. Heo, A-N. Aphale, R. Ramprasad, P. Singh, “Experimental and thermodynamic evaluation of La(1-x)Sr(x)MnO(3±δ) and La(1-x)Sr(x)Co(1-y)FeyO(3- δ) cathodes in Cr-containing humidified air”, Int. J. Hydrogen Energy, (2017). Full text.pdf

[170] L. Chen,  V. S. Bryantsev,  “A density functional theory based approach for predicting melting points of ionic liquids”, Phys. Chem. Chem. Phys., 19, 4114 (2017). Full text.pdf

[169] V. Botu, R. Batra, J. Chapman, R. Ramprasad, “Machine Learning Force Fields: Construction, Validation, and Outlook”, J. Phys. Chem. C, 121 (1), 511 (2017). Full text.pdf supporting


[168] K. Wu, N. Sukumar, N. A. Lanzillo, C. Wang, R. Ramprasad, R. Ma, A. F. Baldwin, G. Sotzing, C. Breneman “Prediction of Polymer Properties Using Infinite Chain Descriptors (ICD) and Machine Learning: Toward Optimized Dielectric Polymeric Materials”, J. Polymer Sci., 54, pp 2082 (2016). Full text.pdf

[167] Z. Li, H. Uehara, R. Ramprasad, S. Boggs, Y. Cao, “Dynamics of Nonlinear Charge Injection in Polymeric Films”, IEEE International Conference on Dielectrics (ICD), pp 978 (2016). Full text.pdf

[166] Z. Li, H. Uehara, R. Ramprasad, S. Boggs, Y. Cao, “Density of Bulk Trap States in Polymeric Films”, IEEE Conference on Electrical Insulation and Dielectric Phenomena (CEIDP), pp 1041 (2016). Full text.pdf

[165] G. M. Treich, S. Nasreen, A. Mannodi-Kanakkithodi, R. Ma, M. Tefferi, J. Flynn, Y. Cao, R. Ramprasad, G. A. SotzingOptimization of Organotin Polymers for Dielectric Applications”, Appl. Mater. Interfaces, 8 (33), 21270 (2016). Full text.pdf

[164] V. Botu, J. Chapman, R. Ramprasad, “A study of adatom ripening on an Al (1 1 1) surface with machine learning force fields”, Comput. Mater. Sci. (2016). Full text.pdf

[163] R. Kashfi-SadabadS. Yazdani, A. AlemiT. D. Huan, R. Ramprasad, M. T. Pettes, “Block Copolymer-Assisted Solvothermal Synthesis of Hollow Bi2MoO6 Spheres Substituted with Samarium”, Langmuir, 32, 10967 (2016). Full text.pdf

[162] S. KrishnanV. SharmaP. Singh, R. Ramprasad, “Dopants in Lanthanum Manganite: Insights from First-Principles Chemical Space Exploration”, J. Phys. Chem. C, 120, 22126 (2016).Full text.pdf supporting inf.pdf

[161] A. Mannodi-Kanakkithodi, G. Pilania, R. Ramprasad, “Critical assessment of regression-based machine learning methods for polymer dielectrics”, Comput. Mater. Sci.,125, 123 (2016). Full text.pdf

[160] A. Mannodi-Kanakkithodi, G. Pilania, R. Ramprasad, T. Lookman, J.E. Gubernatis, “Multi-objective optimization techniques to design the Pareto front of organic dielectric polymers”,Comput. Mater. Sci., 125, 92 (2016).Full text.pdf

[159] C. Kim, G. Pilania, R. Ramprasad “Machine Learning Assisted Predictions of Intrinsic Dielectric Breakdown Strength of ABX3 Perovskites”, J. Phys. Chem. C, 120, 14575 (2016).  Full text.pdf supporting inf.pdf

[158] Z. Luo, R. Miao, T. D. Huan, I. M. Mosa, A. S. Poyraz, W. Zhong, J. E. Cloud, David A. Kriz, S. Thanneeru, J. He, Y. Zhang, R. Ramprasad, and S. L. Suib, “Mesoporous MoO3–x Material as an Efficient Electrocatalyst for Hydrogen Evolution Reactions”, Adv. Energy Mater., (2016). Full text.pdf

[157] M. Misra, A. Mannodi-Kanakkithodi, T. C. Chung, R. Ramprasad,  S. K. Kumar, “Critical role of morphology on the dielectric constant of semicrystalline polyolefins”, J. Chem. Phys. 144, 234905 (2016). Full text.pdf

[156] M. E. Zilm, L. Chen, V. Sharma, A. McDannald, M. Jain, R. Ramprasad, M. Wei “Hydroxyapatite substituted by transition metals: experiment and theory”, Phys. Chem. Chem. Phys., 18, 16457 (2016). Full text.pdf

[155] T. H. Pham, R. Ramprasad, H.-V. Nguyen “Density-functional description of polymer crystals: A comparative study of recent van der Waals functionals”, J. Chem. Phys. 144, 214905 (2016). Full text.pdf

[154] BOOK CHAPTER: T. Mueller, A. G. Kusne, R. Ramprasad “Machine Learning in Materials Science: Recent Progress and Emerging Applications”, Reviews in Computational Chemistry, John Wiley & Sons, Inc., Volume 29, First Edition (2016). Full text.pdf

[153] T. D. Huan,  S. Boggs, G. Teyssedre, C. Laurent, M. Cakmak, S. Kumar, R. Ramprasad, “Advanced polymeric dielectrics for high energy density applications”, Prog. Mater. Sci. 83, 236 (2016). Full text.pdf

[152] A. Mannodi-Kanakkithodi, G. M. Treich, T. D. Huan, R. Ma, M. Tefferi, Y. Cao, G A. Sotzing, R. Ramprasad “Rational Co-Design of Polymer Dielectrics for Energy Storage”, Adv. Mater., 28, 6277 (2016). Full text.pdf

[151]  R. Batra,  T. D. Huan, R. Ramprasad “Stabilization of metastable phases in hafnia owing to surface energy effects”, Appl. Phys. Lett. 108, 172902 (2016). Full text.pdf

[150] V. Sharma,   M. K. Mahapatra, S. Krishnan, Z. Thatcher, B. D. Huey, P. SinghR. Ramprasad “Effects of moisture on (La, A)MnO3 (A = Ca, Sr, and Ba) solid oxide fuel cell cathodes: a first-principles and experimental study”, J. Mater. Chem. A, 4, 5605 (2016). Full text.pdf

[149] T. D. Huan, V. N. Tuoc, N. V. Minh “Layered structures of organic/inorganic hybrid halide perovskites”, Phys. Rev. B, 93, 094105 (2016). Full text.pdf

[148] C. Kim, G. Pilania, R. Ramprasad “From Organized High-throughput Data to Phenomenological Theory: The Example of Dielectric Breakdown”, Chem. Mater., 28, 1304 (2016).  Full text.pdf supporting inf.pdf

[147] T. D. Huan, A. Mannodi-Kanakkithodi, C. Kim, V. Sharma, G. Pilania,  R. Ramprasad “A polymer dataset for accelerated property prediction and design”, Sci. Data, 3, 160012 (2016). Full text.pdf

[146] A. Mannodi-Kanakkithodi, G. Pilania,  T. D. Huan, T. Lookman, R. Ramprasad “Machine Learning Strategy for Accelerated Design of Polymer Dielectrics”, Sci. Rep., 6, 20952 (2016). Full text.pdf

[145]  G. Pilania, A. Mannodi-Kanakkithodi, B. P. Uberuaga, R. Ramprasad, J. E. Gubernatis & T. Lookman “Machine learning bandgaps of double perovskites”, Sci. Rep., 6, 19375 (2016). Full text.pdf

[144] I. M. Mosa, S. Biswas, A. M. El-Sawy, V. Botu, C. Guild, W. Song, R. Ramprasad, J. F. Rusling, S. L. Suib “Tunable mesoporous manganese oxide for high performance oxygen reduction and evolution reactions”, J. Mater. Chem. A, 4, 620 (2016). Full text.pdf

[143] BOOK CHAPTER: V. Botu, A. B. Mhadeshwar, S. L. Suib, R. Ramprasad “Optimal Dopant Selection for Water Splitting with Cerium Oxides: Mining and Screening First Principles Data”,  (Eds. T. Lookman, F.J. Alexander and K. Rajan), Springer Ser. Materials, Vol. 225 (2016). Full text.pdf


[142] V. Botu, R. Ramprasad “Learning scheme to predict atomic forces and accelerate materials simulations”, Phys. Rev. B., 92, 094306 (2015). Full text.pdf

[141] L. Chen, T. D. Huan, C. C. Wang, R. Ramprasad “Unraveling the luminescence signatures of chemical defects in polyethylene”, J. Chem. Phys., 143, 124907 (2015). Full text.pdf

[140] L. Chen, T. D. Huan, Q. Y. Cardona, R. Ramprasad “Charge injection barriers at metal/polyethylene interfaces”,  J. Mater. Sci., 51, 506 (2015). Full text.pdf

[139] S. Saha, S. Rajasekaran, R. Ramprasad “Novel Randomized Feature Selection Algorithms”, International Journal of Foundations of Computer Science, 26, 03, 321 (2015). Full text.pdf

[138] R. Ma,   V. Sharma,   A. F. Baldwin, M. Tefferi, I. Offenbach, M. Cakmak, R. Weiss, Y. Cao,   R. RamprasadG A. Sotzing “Rational design and synthesis of polythioureas as capacitor dielectrics”, J. Mater. Chem. A, 3, 14845 (2015). Full text.pdf

[137] V. Sharma, A. McDannald, M. Staruch, R. Ramprasad, M. Jain “Dopant-mediated structural and magnetic properties of TbMnO3”, Appl. Phys. Lett., 107, 012901 (2015). Full text.pdf

[136] T. D. Huan, A. Mannodi-Kanakkithodi, R. Ramprasad “Accelerated materials property predictions and design using motif-based fingerprints”, Phys. Rev. B, 92, 014106 (2015). Full text.pdf

[135] S. K. Yadav, V. Sharma, R. Ramprasad “Controlling electronic structure through epitaxial strain in ZnSe/ZnTe nano-heterostructures ”, J. Appl. Phys., 118, 015701 (2015). Full text.pdf

[134] H. N. Sharma, V. Sharma, T. D. Huan “Exploring PtSO4 and PdSO4 phases: an evolutionary algorithm based investigation”, Phys. Chem. Chem. Phys, 17, 18146 (2015). Full text.pdf

[133] A. F. Baldwin, T. D. Huan, R. Ma, A. M. Kanakkithodi, M. Tefferi, J. E. Marszalek, N. Katz, Y. Cao, R. Ramprasad, GA. Sotzing “Rational Design of Organotin Polyesters ”, Macromolecules, 48, 2422 (2015). Full text.pdf

[132] H. N. Sharma, V. Sharma, A. B. Mhadeshwar, R. Ramprasad “Why Pt Survives but Pd Suffers From SOx Poisoning?”, J. Phys. Chem. Lett, 6, 1140 (2015). Full text.pdf

[131] V. Sharma, M. K. Mahapatra, P. Singh, R. Ramprasad “Cationic surface segregation in doped LaMnO3 ”,  J. Mater. Sci., 50, 3051 (2015). Full text.pdf

[130] A. F. Baldwin, R. Ma, A. M. Kanakkithodi, T. D. Huan, C. C. Wang, M. Tefferi, J. E. Marszalek, M. Cakmak, Y. Cao, R. Ramprasad, GA. Sotzing  “Poly(dimethyltin glutarate) as a Prospective Material for High Dielectric Applications”, Adv. Mater., 27, 346 (2015). Full text.pdf

[129] V. Botu, R. Ramprasad “ Adaptive Machine Learning Framework to Accelerate Ab Initio Molecular Dynamics ”, International Journal of Quantum Chemistry, 115, 1074 (2015). Full text.pdf


[128] L. H. Chen, T. D. Huan, H. Ahmed,  Q. Y.  Cardona, R. Ramprasad “First-principles study of aluminum-polyethylene interfaces”,  IEEE Conference on Electrical Insulation and Dielectric Phenomena (CEIDP), (2014). Full text.pdf

[127] R. Michalsky, V. Botu, C. M. Hargus, A. A. Peterson, A. Steinfeld “ Design Principles for Metal Oxide Redox Materials for Solar-Driven Isothermal Fuel Production ”, Adv. Energy Mater. 4, 1401082 (2014). Full text.pdf

[126] A. F. Baldwin, R. Ma, T. D. Huan, Y. Cao, R. Ramprasad, GA. Sotzing “Effect of Incorporating Aromatic and Chiral Groups on the Dielectric Properties of Poly(dimethyltin esters)Macromol. Rapid Commun., 35, 2082 (2014). Full text.pdf]

[125] Q. Zhu, V. Sharma, A. R. Oganov, R, Ramprasad “Predicting polymeric crystal structures by evolutionary algorithms ”, J. Chem. Phys. 141, 154102 (2014). Full text.pdf

[124] A. Mannodi-Kanakkithodi, C. C. Wang, R. Ramprasad “Compounds based on Group 14 elements: building blocks for advanced insulator dielectrics design ”, J. Mater. Sci., 50, 801 (2014). Full text.pdf

[123] V. Sharma, C. C. Wang, R. G. Lorenzini, R. Ma, Q. Zhu, D. W. Sinkovits, G. Pilania, A. R. Oganov, S. Kumar, G. A. Sotzing, S. A. Boggs, R. Ramprasad “Rational design of all organic polymer dielectrics”, Nature Communications. 5, 4845 (2014). Full text.pdf

[122] T. D. Huan, V. Sharma, G. A. Rossetti, R. Ramprasad “Pathways towards ferroelectricity in hafnia”, Phys. Rev. B. 90, 064111 (2014). Full text.pdf

[121] G. Ramanath, M. Kwan, P. K. Chow, Y. C. Quintero, P. H. Mutin, R. Ramprasad “Tuning of noble metal work function with organophosphonate nanolayers”, Appl. Phys. Lett. 105, 081601 (2014). Full text.pdf

[120] M. Staruch, V. Sharma, C. dela Cruz, R. Ramprasad, M. Jain “Magnetic ordering in TbMn0.5Cr0.5O3 studied by neutron diffraction and first-principles calculations”, J. Appl. Phys. 116, 033919 (2014). Full text.pdf

[119] R. Ma, A. F. Baldwin, C. C. Wang, I. Offenbach, M. Cakmak, R. Ramprasad, GA. Sotzing “Rationally Designed Polyimides for High-Energy Density Capacitor Applications”, ACS Appl. Mater. Interfaces., 6, 10445 (2014). Full text.pdf

[118] Z. Ren, V. Botu, S. B. Wang, Y. T. Meng, W. Q. Song, Y. B. Guo, R, Ramprasad, S. L. S, P. X. Gao “Monolithically Integrated Spinel MxCo3-xO4 (M=Co, Ni, Zn) Nanoarray Catalysts: Scalable Synthesis and Cation Manipulation for Tunable Low-Temperature CH4 and CO Oxidation”, Angew. Chem. Int. Ed., 53, 1 (2014). Full text.pdf

[117] S. K. Yadav, R. Ramprasad, A. Misra, X.-Y. Liu “Core structure and Peierls stress of edge and screw dislocations in TiN: A density functional theory study”, Acta Materialia. 74, 268 (2014). Full text.pdf

[116] C. C. Wang, R. Ramprasad, “Novel Hybrid Polymer Dielectrics Based on Group 14 Chemical Motifs”, Int. J. Hi. Spe. Ele. Syst. 23, 1420002 (2014). Full text.pdf

[115] C. S. Liu, G. Pilania, C. C. Wang, R. Ramprasad, “Correction to “How Critical Are the van der Waals Interactions in Polymer Crystals?””, J. Phys. Chem. A, 118, 3710 (2014). Full text.pdf

[114] S. K.Yadav, R. Ramprasad, J. Wang, A. Misra, X. Y. Liu, “First-principles study of Cu/TiN and Al/TiN interfaces: weak versus strong interfaces”, Modelling Simul. Mater. Sci. Eng., 10, 035020 (2014). Full text.pdf

[113] H. N. Sharma, V. Sharma, T.Hamzehlouyan, W. Epling, A. B. Mhadeshwar, R. Ramprasad, “SOx Oxidation Kinetics on Pt(111) and Pd(111): First-Principles Computations Meet Microkinetic Modeling”, J. Phys. Chem. C, 10, 1021 (2014). Full text.pdf

[112] C. C. Wang, G. Pilanina, S. Boggs, S. Kumar, C. Breneman, R. Ramprasad, “Computational strategies for polymer dielectrics design”, Polymer, 55, 979 (2014).  Full text.pdf

[111] M.Misra, M. Agarwal, D. W. Sinkovits, S. K. Kumar, C. C. Wang, G. Pilania, R. Ramprasad, R. A. Weiss, X.P. Yuan,TC.M. Chung, “Enhanced Polymeric Dielectrics through Incorporation of Hydroxyl Groups”, Macromolecules, 47, 1122 (2014). Full text.pdf

[110] V. Botu, R. Ramprasad, A. B. Mhadeshwar, “Ceria in an oxygen environment: Surface phase equilibria and its descriptors”, Surf. Sci., 619, 49 (2014). Full text.pdf

[109] S. K. Yadav, X. -Y. Liu, J. Wang, R. Ramprasad, A. Misra, R. G. Hoagland, “First-principles density functional theory study of generalized stacking faults in TiN and MgO”, Philos. Mag., 94, 464 (2014). Full text.pdf


[108] S. Saha, R. Ramprasad, S. Rajasekaran, “A novel randomized feature selection algorithm”, The 9th International Conference on Data Mining (2013). Full text.pdf

[107] C. R. Bealing, R. Ramprasad, “An atomistic description of the high-field degradation of dielectric polyethylene”, J. Chem. Phys., 139, 174904 (2013). Full text.pdf

[106] Y. Cardona Quintero, Ganpati Ramanath, R. Ramprasad, “Environment-dependent interfacial strength using first principles thermodynamics: The example of the Pt-HfO2 interface”, J. Appl. Phys., 114, 163503 (2013). Full text.pdf

[105] V. Sharma, G. Pilania, “Electronic, magnetic, optical and elastic properties of Fe2YAl (Y=Ti, V and Cr) using first principles methods”, J. Magn. Magn. Mater., 339, 142 (2013). Full text.pdf

[104] G. Pilania, V. Sharma, “First principles investigations of structural, electronic, elastic, and dielectric properties of KMgF3”, J. Mater. Sci., 48, 7635 (2013). Full text.pdf

[103] D. Bolliger, G. Pilania, S. Boggs, “The effect of oxidative and paper degradation impurities on partial discharge characteristics of hexadecane”, IEEE Trans. Dielectr. Electr. Insul., 20, 1669 (2013). Full text.pdf

[102] G. Pilania, C. C. Wang, X. Jiang, S. Rajasekaran, R. Ramprasad, “Accelerating materials property predictions using machine learning”, Sci. Rep., 3, 2810 (2013). Full text.pdf

[101] D. Bolliger, G. Pilania, S. A. Boggs, “The effect of aromatic and sulfur compounds on partial discharge characteristics of hexadecane”, IEEE Trans. Dielectrics and Electrical Insulation, 20, 801 (2013). Full text.pdf

[100] H. Zhu, Ganpati Ramanath, R. Ramprasad, “Interface engineering through atomic dopants in HfO2-based gate stacks”, J. Appl. Phys. 114, 114310(2013). Full text.pdf

[99] L. Autry, R. Ramprasad, “The migration and formation energies of N-interstitials near [001] Fe surfaces: an ab initio study”, J. Mater. Sci. 48, 6542(2013). Full text.pdf

[98] BOOK CHAPTER: Hom N. Sharma, Steven L. Suib, and Ashish B. Mhadeshwar, “Interactions of Sulfur Oxides with Diesel Oxidation Catalysts (DOCs)”, in Novel Materials for Catalysis and Fuels Processing”(Ed. Juan J. Bravo-Suarez, Michelle K. Kidder, Viviane Schwartz), American Chemical Society (2013). Full text.pdf

[97] Philippe K. Chow, Y. Cardona Quintero, Peter O’Brien, P. Hubert Mutin, Michael Lane, R. Ramprasad, and Ganpati Ramanath, “Gold-titania interface toughening and thermal conductance enhancement using an organophosphonate nanolayer”, Appl. Phys. Lett. 102, 201605 (2013). Full text.pdf

[96] R. G. Lorenzini, W.M. Kline, C.C. Wang, R. Ramprasad, G.A. Sotzing, “The rational design of polyurea & polyurethane dielectric materials”, Polymer 54, 3529 (2013). Full text.pdf

[95] V. Sharma, G. Pilania, G. A. Rossetti, Jr., K. Slenes, and R. Ramprasad, “Comprehensive examination of dopants and defects in BaTiO3 from first principles”, Phys. Rev. B 87, 134109 (2013). Full text.pdf

[94] A. F. Baldwin, R. Ma, C. C. Wang, R. Ramprasad, G. A. Sotzing, “Structure-property relationship of polyimides based on pyromellitic dianhydride and short-chain aliphatic diamines for dielectric material applications”, J. Appl. Polym. Sci. 130, 1276 (2013). Full text.pdf

[93] C. C. Wang, G. Pilania, R. Ramprasad, M. Agarwal, M. Misra, S. Kumar, X. Yuan and T. C. Mike Chung, “Dielectric permittivity enhancement in hydroxyl functionalized polyolefins via cooperative interactions with water”, Appl. Phys. Lett. 102, 152901 (2013).    Full text.pdf

[92] G. Pilania, C. C. Wang, K. Wu, N. Sukumar, C. Breneman, G. Sotzing and R. Ramprasad, “New Group 4 chemical motifs for polymeric dielectrics with high energy density”, J. Chem. Inf. Model, 53, 879 (2013). Full text.pdf

[91] Y. Sun, C. Bealing, S. A. Boggs and R. Ramprasad, “50+ Years of Intrinsic Breakdown”, IEEE Electrical Insulation Magazine, 29, 8 (2013). Full text.pdf

[90] G. Pilania, K. Slenes, and R. Ramprasad, “First principles study of the interface between silicone and undoped/doped BaTiO3”, J. Appl. Phys., 113, 064316 (2013). Full text.pdf

[89] Y. Cardona Quintero, H. Zhu, R. Ramprasad, “Adsorption of CH3S and CF3S on Pt(111) surface: a density functional theory study”, J. Mater. Sci., 48, 2277 (2013). Full text.pdf

[88] C. C. Wang, G. Pilania, and R. Ramprasad, “Dielectric properties of carbon-, silicon-, and germanium-based polymers: A first-principles study”, Phys. Rev. B, 87, 035103 (2013). Full text.pdf

[87] Y. B. Guo, Z. Ren, W. Xiao, C. H. Liu, H. Sharma, H. Y. Gao, A. Mhadeshwar,and P.X. Gao “Robust 3-D configurated metal oxide nano-array based monolithic catalysts with ultrahigh materials usage efficiency and catalytic performance tunability”, Nano Energy, 5, 873 (2013). Full text.pdf


[86] L. Pahalagedara, H. Sharma, CH. Kuo, S. Dharmarathna, A. Joshi, S. L. Suib,and A. Mhadeshwar, “Structure and Oxidation Activity Correlations for Carbon Blacks and Diesel Soot”, Energy Fuels, 26, 6757(2012). Full text.pdf

[85] H. Sharma, L. Pahalagedara, A. Joshi, S. L. Suib,and A. Mhadeshwar, “Experimental Study of Carbon Black and Diesel Engine Soot Oxidation Kinetics Using Thermogravimetric Analysis”, Energy Fuels, 26, 5613 (2012). Full text.pdf

[84] H. Sharma, A. Mhadeshwar, “A detailed microkinetic model for diesel engine emissions oxidation on platinum based diesel oxidation catalysts (DOC)”, Appl. Catal., B 127, 190 (2012). Full text.pdf

[83] R. J. Mehta, Y. L. Zhang, H. Zhu, D. S. Parker, M. Belley, D. J. Singh, R. Ramprasad, T. Borca-Tasciuc, and G. Ramanath, “Seebeck and Figure of Merit Enhancement in Nanostructured Antimony Telluride by Antisite Defect Suppression through Sulfur Doping”, Nano Lett. 12, 4523 (2012). Full text .pdf

[82] G. Pilania, P.-X. Gao, and R. Ramprasad, “Establishing the LaMnO3 surface phase diagram in an oxygen environment: An ab initio kinetic Monte Carlo simulation study”, J. Phys. Chem. C 116, 26349 (2012). Full text.pdf

[81] Y. Sun, S. A. Boggs, R. Ramprasad, “The intrinsic electrical breakdown strength of insulators from first principles”, Appl. Phys. Lett., 101, 132906 (2012). Full text.pdf

[80] C. S. Liu, G. Pilania, C. C. Wang, R. Ramprasad, “How Critical Are the van der Waals Interactions in Polymer Crystals?”, J. Phys. Chem., A 116, 9347 (2012). Full text.pdf

[79] S. K. Yadav, J. Wang, R. Ramprasad, A. Misra, and X.-Y. Liu, “Structural rotation of Al under uniaxial compression: A first-principles prediction”, J. Appl. Phys., 112, 043513 (2012). Full text.pdf

[78] R. Ramprasad, V. Kumar, L. R. C. Fonseca and B. R. Tuttle, “Recent advances in first principles computations in materials research”, J. Mater. Sci., 47, 7313 (2012). Full text.pdf

[77] S. K. Yadav, and R. Ramprasad, “Strain-assisted bandgap modulation in Zn based II-VI semiconductors”, Appl. Phys. Lett., 100, 241903 (2012). Full text.pdf

[76] BOOK CHAPTER: G. Pilania, H. Zhu and R. Ramprasad, “Applications of modern density functional theory to surfaces and interfaces”, in A Matter of Density: Exploring the Electron Density Concept in the Chemical, Biological, and Materials Sciences (Ed. N. Sukumar), Wiley (2012). Full text.pdf

[75] H. Zhu, C. Tang, L. R. C. Fonseca, and R. Ramprasad, “Recent progress in ab initio simulations of hafnia-based gate stacks”, J. Mater. Sci., 47, 7399 (2012). Full text.pdf

[74] S. K. Yadav, R. Ramprasad, A. Misra,, and X.-Y. Liu, “First-prnciples study of shear behavior of Al, TiN, and coherent Al/TiN interfaces”, J. Appl. Phys., 111, 083505 (2012). Full text.pdf

[73] G. Pilania and R. Ramprasad, “Dielectric permittivity of ultrathin PbTiO3 nanowires from first principles”, J. Mater. Sci., 47, 7580 (2012). Full text.pdf

[72] M. Ribeiro, Jr., L. R. C. Fonseca, T. Sadowski, and R. Ramprasad, “Ab initio calculation of the CdSe/CdTe heterojunction band offset using the local-density approximation-1/2 technique with spin-orbit corrections”, J Appl. Phys. 111, 073708 (2012). Full text.pdf

[71] R. Ramprasad, H. Zhu, P. Rinke, and M. Scheffler, “New perspective on formation energies and energy levels of point defects in non-metals”, Phys Rev. Lett. 108, 066404 (2012). Full text.pdf


[70] D. Vijayashankar, H. Zhu, S. Garg, R. Teki, R. Ramprasad, M. W. Lane, and G. Ramanath, “Atomistic mechanisms of moisture-induced fracture at copper-silica interfaces”, Appl. Phys. Lett., 99, 133103(2011). Full text.pdf

[69] H. Zhu and R. Ramprasad, “The stability and work function of TaCxN1-x alloy surfaces”, J. Appl. Phys., 109, 083719 (2011). Full text.pdf

[68] P. Shimpi, S. K. Yadav, R. Ramprasad, and P.-X. Gao, “Conversion of [0001] Textured ZnO Nanofilm into [010] Directed Nanowires Driven by CO Adsorption: In Situ Carbothermal Synthesis and Complementary First Principles Thermodynamics Simulations”, J. Phys. Chem. C, 115, 7372 (2011). Full text.pdf

[67] Y. Zhong, H. Zhu, L. L. Shaw and R. Ramprasad, “The equilibrium morphology of WC particles – A combined ab initio and experimental study”, Acta Mater., 59, 3748 (2011). Full text.pdf

[66] H. Zhu and R. Ramprasad, “Effective work function of metals interfaced with dielectrics: A first-principles study of the Pt-HfO2 interface”, Phys. Rev. B, 83, 081416(R) (2011). Full text.pdf

[65] C. C. Wang and R. Ramprasad, “Dielectric Properties of organosilicons from first principles”, J. Mater. Sci., 46, 90 (2011). Full text.pdf


[64] H. Zhu, C. Tang and R. Ramprasad, “Phase equilibria at Si-HfO2 and Pt-HfO2 interfaces from first principles thermodynamics”, Phys. Rev. B, 82, 235413 (2010). Full text.pdf

[63] Y. Zhong, H. Zhu, L. L. Shaw, and R. Ramprasad, “Ab Initio Computational Studies of Mg Vacancy Diffusion in Doped MgB2 Aimed at Hydriding Kinetics Enhancement of the LiBH4 + MgH2 System”,J. Phys. Chem. C, 114, 21801 (2010). Full text.pdf

[62] G. Pilania and R. Ramprasad, “Complex Polarization Ordering in PbTiO3 Nanowires: A First Principles Computational Study”, Phys. Rev. B, 82, 155442 (2010). Full text.pdf

[61] G. Pilania and R. Ramprasad, “Adsorption of atomic oxygen on cubic PbTiO3 and LaMnO3 (001) surfaces: A density functional theory study”, Surf. Sci., 604, 1889 (2010). Full text.pdf

[60] A. A. Huzayyin, S. A. Boggs, R. Ramprasad, “Density functional analysis of chemical impurities in dielectric polyethylene”, IEEE Trans. Dielectrics and Electrical Insulation, 17, 926 (2010). Full text.pdf

[59] A. A. Huzayyin, S. A. Boggs, R. Ramprasad, “Quantum mechanical studies of carbonyl impurities in dielectric polyethylene”, IEEE Trans. Dielectrics and Electrical Insulation, 17, 920 (2010). Full text.pdf

[58] T. Sadowski and R. Ramprasad, “First Principles Computational Study of Wurtzite CdTe Nanowires“, J. Mater. Sci., 45, 5463 (2010). Full text.pdf

[57] L. Dong, S. K. Yadav, R. Ramprasad, and S. P. Alpay, “Band gap tuning in GaN through equibiaxial in-plane strains”, Appl. Phys. Lett., 96, 202106 (2010). Full text.pdf

[56] S. K. Yadav, T. Sadowski and R. Ramprasad, “Density functional theory study of ZnX (X=O, S, Se, Te) under uniaxial strain”, Phys. Rev. B, 81, 144120 (2010). Full text.pdf

[55] C. Tang, and R. Ramprasad, “Point defect chemistry in amorphous HfO2: Density functional theory calculations”, Phys. Rev. B, 81, 161201(R) (2010). Full text.pdf

[54] T. Sadowski, and R. Ramprasad, “Ab Initio Thermodynamic Model to Assess Stability of Heterostructure Nanocrystals”, Appl. Phys. Lett., 96, 101906 (2010). Full text.pdf

[53] J. D. Doll, G. Pilania, R. Ramprasad and F. Papadimitrakopoulos, “Oxygen-Assisted Unidirectional Growth of CdSe Nanorods Using a Low-Temperature Redox Process”, Nano Lett., 10 (2), 680 (2010). Full text

[52] T. Sadowski, and R. Ramprasad, “Core/Shell CdSe/CdTe Heterostructure Nanowires Under Axial Strain”, J. Phys. Chem. C, 114, 1173 (2010). Full text.pdf

[51] M. E. Stournara and R. Ramprasad, “A first principles investigatioin of isotactic polypropylene”, J. Mater. Sci. 45, 443 (2010). Full text.pdf

[50] BOOK CHAPTER: R. Ramprasad, N. Shi and C. Tang, “Modeling the physics and chemistry of interfaces in nanodielectrics”, in Dielectric Polymer Nanocomposites (Ed. J. K. Nelson), Springer (2010). Full text.pdf


[49] A. Huzayyin, S. Boogs, and R. Ramprasad, “Computational Quantum Mechanics-Based Study of Conduction in Iodine Doped Polyethylene.pdf” , Annual Report Conference on ELectrical Insulation and Dielectric Phenomena, 138 (2009). Full text.pdf

[48] H. Zhu, M. Aindow and R. Ramprasad, “Stability and work function of TiCxN1−x alloy surfaces: Density functional theory calculations”, Phys. Rev. B, 80, 201406(R) (2009). Full text.pdf

[47] G. Pilania, S. P. Alpay and R. Ramprasad, “Ab initio study of ferroelectricity in BaTiO3 nanowires”, Phys. Rev. B, 80, 014113 (2009). Full text.pdf

[46] G. Pilania, D. Q. Tan, Y. Cao, V. S. Venkataramani, Q. Chen and R. Ramprasad, “Ab initio study of antiferroelectric PbZrO3 (001) surfaces”, J. Mater. Sci., 44, 5249 (2009). Full text.pdf

[45] G. Pilania, T. Sadowski and R. Ramprasad, “Oxygen adsorption on CdSe Surfaces: A case study of asymmetric anisotropic growth through Ab initio computations”, J. Phys. Chem. C, 113(5), 1863 (2009). Full text.pdf

[44] K. Zhou, S. A. Boggs, R. Ramprasad, M. Aindow, C. Erkey and S. P. Alpay, “Dielectric response and tunability of a dielectric-paraeletric composite”, Appl. Phys. Lett., 93, 102908 (2008). Full text.pdf

[43] C. Tang and R. Ramprasad, “Oxygen defect accumulation at Si:HfO2 interfaces”, Appl. Phys. Lett., 92, 182908 (2008). Full text.pdf

[42] C. Tang and R. Ramprasad, “A study of Hf vacancies at Si:HfO2 heterojunctions”, Appl. Phys. Lett., 92, 152911 (2008). Full text.pdf

[41] N. Shi and R. Ramprasad, “Local properties at interfaces in nanodielectrics: An ab initio computational study”, IEEE Trans. Dielectrics and Electrical Insulation, 15, 170 (2008). Full text.pdf

[40] N. Shi and R. Ramprasad, “Local dielectric permittivity of HfO2 based slabs and stacks: A first principles study”, Appl. Phys. Lett., 91, 242906 (2007). Full text.pdf

[39] S. Agarwal, M. S. Raghuveer, R. Ramprasad, and G. Ramanath, “Multishell carrier transport in multiwalled carbon nanotube thin films”, IEEE Transactions on Nanotechnology, 6, 722 (2007). Full text.pdf

[38] J. Ho, R. Ramprasad, and S. Boggs, “Effect of UV treatment on the dielectric strength of BOPP films”, IEEE Transactions on Dielectrics and Electrical Insulation, 14, 1295 (2007). Full text.pdf

[37] T. Sadowski and R. Ramprasad, “Stability and electronic structure of CdSe nanorods from first principles”, Phys. Rev. B, 76, 235310 (2007). Full text.pdf

[36] C. Tang, B. R. Tuttle and R. Ramprasad, “Diffusion of O vacancies near Si:HfO2 interfaces: an ab initio investigation”, Phys. Rev. B, 76, 073306 (2007). Full text.pdf

[35] C. Tang and R. Ramprasad, “Oxygen pressure dependence of HfO2 stoichiometry: An ab initio investigation”, Appl. Phys. Lett., 91, 022904 (2007). Full text.pdf

[34] B. R. Tuttle, C. Tang and R. Ramprasad, “First-principles study of the valence band offset between silicon and hafnia”, Phys. Rev. B, 75, 235324 (2007). Full text.pdf

[33] C. Tang and R. Ramprasad, “Ab initio study of O interstitial diffusion near Si:HfO2 interfaces”, Phys. Rev. B 75, 241302(R) (2007). Full text.pdf

[32] N. Shi and R. Ramprasad, “The intrinsic dielectric properties of phthalocyanine crystals: An ab initio investigation”, Phys. Rev. B, 75, 155429 (2007). Full text.pdf

[31] N. Shi and R. Ramprasad, “Dielectric propertis of nanoscale multi-component system: A first principles computational study”, J. Computer-Aided Materials Design, 14, 133 (2007). Full text.pdf

[30] M. Yu, G. Fernando, R. Li, F. Papadimitrakopoulos, N. Shi and R. Ramprasad, “Discrete size series of CdSe quantum dots: A combined computational and experimental investigation”, J. Computer-Aided Materials Design, 14, 167 (2007). Full text.pdf


[29] M. Yu, G. Fernando, R. Li, F. Papadimitrakopoulos, N. Shi and R. Ramprasad, “First principles study of CdSe quantum dots: Stability, surface unsaturations, and experimental validation”, Appl. Phys. Lett., 88, 231910 (2006). Full text.pdf

[28] N. Shi and R. Ramprasad, “Dielectric properties of Cu-phthalocyanine systems from first principles”, Appl. Phys. Lett., 89, 102904 (2006). Full text.pdf

[27] R. Ramprasad and C. Tang, “Circuit elements at optical frequencies from first principles: A synthesis of electronic structure and circuit theories”, J. Appl. Phys., 100, 034305 (2006). Full text.pdf

[26] N. Shi and R. Ramprasad,”Atomic-scale dielectric permittivity profiles in slabs and multilayers”, Phys. Rev. B., 74, 045318 (2006). Full text.pdf

[25] R. Ramprasad and N. Shi, “Polarizability of phthalocyanine based molecular systems: A first-principles electronic structure study”, Appl. Phys. Lett., 88, 222903 (2006). Full text.pdf

[24] N. Shi and R. Ramprasad, “Dielectric properties of ultrathin SiO2 slabs”, Appl. Phys. Lett., 87, 262102 (2005). Full text.pdf

[23] R. Ramprasad and N. Shi, “Scalability of phononic crystal heterostructures”, Appl. Phys. Lett., 87, 111101 (2005). Full text.pdf

[22] R. Ramprasad and N. Shi, “Dielectric properties of nanoscale HfO2 slabs”, Phys. Rev. B., 72, 052107 (2005). Full text.pdf

[21] R. Ramprasad , P. Zurcher, M. Petras, M. Miller and P. Renaud, “Magnetic properties of metallic ferromagnetic nanoparticle composites”, J. Appl. Phys., 96, 519 (2004). Full text.pdf

[20] R. Ramprasad, “First principles study of migration of oxygen vacancies in Ta2O5.pdf”, J. Appl. Phys., 95, 954 (2004). Full text.pdf


[19] R. Ramprasad, “Phenomenological theory to model leakage currents in metal-insulator-metal capacitor systems”, Physica Status Solidi, 239, 59 (2003). Full text.pdf

[18] R. Ramprasad, “First principles study of oxygen vacancy induced defect levels in bulk Ta2O5.pdf”, J. Appl. Phys., 94, 5609 (2003). Full text.pdf

[17] R. Ramprasad, M. Sadd, D. Roberts, T. Remmel, M. Raymond, E. Luckowski, S. Kalpat, C. Barron, and M. Miler, “Oxygen vacancy defects in bulk tantalum pentoxide: a density functional study”, Microelectronics Eng., 69, 190 (2003). Full text.pdf

[16] R. Ramprasad, “First principles energy and stress fields in defected materials”, J. Phys.: Condes. Matter, 14, 5497 (2002). Full text.pdf

[15] R. Ramprasad, P. Zurcher,M. Petras, M. Miller and P. Renaud, “Fundamental limits of soft magnetic particle composites for high frequency applications”, Phys. Stat. Sol.(b), 233, 31 (2002). Full text.pdf

[14] Paul von Allmen, R. Ramprasad and L. R. C. Fonseca, “Calculating the field emission current from a carbon nanotube”, Phys. Stat. Sol.(b), 226, 107 (2001). Full text.pdf

[13] Victor Mama, L. R. C. Fonseca, A. Pavani Filho, O. R. Monteiro, R. Ramprasad and P. von Allmen, “Porous field emission devices based on polyimide membranes using diode and triode configurations”, J. of Vac. Sci. Technol. B, 19, 537 (2001).  Full text.pdf

[12] R. Ramprasad, L. R. C. Fonseca and Paul von Allmen, “Calculation of the field emission current from a jellium surface using the Bardeen transfer hamiltonian method”, Phys. Rev. B., 62, 5216 (2000). Full text.pdf

[11] L. R. C. Fonseca, Paul von Allmen and R. Ramprasad, “Numerical simulation of the tunneling current and balistic electron effects in field emission devices”, J. Appl. Phys., 87, 2533 (2000). Full text.pdf


[10] R. Ramprasad, Paul von Allmen and L. R. C. Fonseca, “Contributions to the work function: a density functional study of adsorbates at graphene ribbon edges”, Phys. Rev. B, 60, 6023 (1999). Full text.pdf

[9] D. Liao, K. M. Glassford, R. Ramprasad and J. B. Adams, “DFT-LDA study of NO adsorption on Rh(110) surfaces”, Surf. Sci., 415, 11 (1998). Full text.pdf

[8] W. F. Schneider, K. C. Hass, R. Ramprasad and J.B. Adams, “Density functional Theory study of transformations of nitrogen oxides catalyzed by Cu-exchanged zeolites”, J. Phys. Chem. B., 102(19), 3692 (1998). Full text.pdf

[7] R. Ramprasad, K. C. Hass, W. F. Schneider, J.B. Adams, “Cu-dinitrosyl species in zeolites: a density functional molecular cluster study”, J. Phys. Chem. B., 101, 6903 (1997). Full text.pdf

[6] W. F. Schneider, K. C. Hass, R. Ramprasad, J.B. Adams, “First -principles analysis of elementary steps in the catalytic decomposition of NO by Cu-exchanged zeolites”, J. Phys. Chem. B, 101, 4353 (1997). Full text.pdf

[5] R. Ramprasad, W. F. Schneider, K. C. Hass and J.B. Adams, “A theoretical study of CO and NO vibrational frquencies in Cu-water clusters and implications for Cu-exchanged zeolites”, J. Phys. Chem. B, 101, 1940 (1997). Full text.pdf

[4] R. Ramprasad, K. M. Glassford, J. B. Adams and R. I. Masel, “CO on Pd(110): Determination of the optimal adsorption site”, Surf. Sci., 360, 31 (1996). Full text.pdf

[3] W. F. Schneider, K. C. Hass, R. Ramprasad and J.B. Adams, “Cluster models of Cu binding and CO and NO adsorption in Cu-exchanged zeolites”, J. Phys. Chem. B, 100, 6032 (1996). Full text.pdf

[2] J.B. Adams, A. Rockett, J. Kieffer, W. Xu, M.Nomura, K. A. Kilian, D. F. Richards and R. Ramprasad, “Atomic-level computer simulation”, J. Nucl. Mater., 216, 265 (1994).

[1] R. Ramprasad and R. G. Hoagland, “Thermodynamic properties of small zinc clusters based on atomistic simulations”, Modeling Simul. Mater. Sci. Eng. , 1, 189 (1993). Full text.pdf


[4] R. Ramprasad, M. Petras, and C. T. Tsai, “Applications of high impedance surfaces” [US 7136028; issued in Nov. 14, 2006]

[3] R. Ramprasad, M. Petras, and C. T. Tsai “Frequency selective high impedance surface” [US 7136029; issued in Nov. 14, 2006]

[2] P. Renaud and R. Ramprasad, “Layered magnetic material design for high frequency inductor applications” [EP 1536433; issued in June 1, 2005]

[1] R. Ramprasad and M. Petras, “Electromagnetic bandgap microwave filters” [US 6943650 B2; issued in Sep. 13, 2005]