Source: http://www.ptfe.gatech.edu/people/rampi-ramprasad
Timestamp: 2019-04-23 11:55:01+00:00

Document:
Dr. Ramprasad joined the School of Materials Science and Engineering at Georgia Tech in February 2018. Prior to joining Georgia Tech, he was the Centennial Term Professor of Materials Science and Engineering at the University of Connecticut. He joined the University of Connecticut in Fall 2004 after a 6-year stint with Motorola’s R&D laboratories at Tempe, AZ. Dr. Ramprasad received his B. Tech. in Metallurgical Engineering at the Indian Institute of Technology, Madras, India, an M.S. degree in Materials Science & Engineering at the Washington State University, and a Ph.D. degree also in Materials Science & Engineering at the University of Illinois, Urbana-Champaign.
Prof. Ramprasad’s area of expertise is in the development and utilization of computational and data-driven (machine learning) methods aimed at the design and discovery of new materials. Materials classes under study include polymers, metals and ceramics (mainly dielectrics and catalysts), and application areas include energy production and energy storage. Prof. Ramprasad’s research has been funded by the Office of Naval Research (ONR), the National Science Foundation (NSF), the Department of Energy (DOE), the Army Research Office (ARO), and Toyota Research Institute (TRI). He has lead a ONR-sponsored Multi-disciplinary University Research Initiative (MURI) in the past to accelerate the discovery of polymeric capacitor dielectrics for energy storage, and is presently leading another MURI aimed at the understanding and design of dielectrics tolerant to enormous electric fields.
Prof. Ramprasad is a Fellow of the American Physical Society, an elected member of the Connecticut Academy of Science and Engineering, and the recipient of the Alexander von Humboldt Fellowship and the Max Planck Society Fellowship for Distinguished Scientists.
INVITED REVIEW: A. Mannodi-Kanakkithodi, A. Chandrasekaran, C. Kim, T. D. Huan, G. Pilania, V. Botu, R. Ramprasad, “Scoping the Polymer Genome: A Roadmap for Rational Polymer Dielectrics Design and Beyond”, Materials Today, in press (2017).
INVITED REVIEW: R. Ramprasad, R. Batra, G. Pilania, A. Mannodi-Kanakkithodi, C. Kim, “Machine Learning and Materials Informatics: Recent Applications and Prospects”, npj Computational Materials 3, 54 (2017).
BOOK CHAPTER: J. Hill, A. Mannodi-Kanakkithodi, R. Ramprasad, B. Meredig “Materials Data Infrastructure and Materials Informatics”, Computational Materials System Design, Springer International Publishing, (2017).
S. Nasreen, G. M. Treich, M. L. Baczkowski, A. K. Mannodi-Kanakkithodi, Y. Cao, R. Ramprasad, G. Sotzing, “Polymer Dielectrics for Capacitor Application”, Kirk-Othmer Encyclopedia of Chemical Technology, (2017).
A. Mannodi-Kanakkithodi, T. D. Huan, R. Ramprasad “Mining materials design rules from data: The example of polymer dielectrics”, Chem. Mater., (2017).
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).
C. Kim, R. Ramprasad, “Dielectric breakdown field of strained silicon under hydrostatic pressure”, Appl. Phys. Lett. 111, 112904 (2017).
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).
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).
L. Chen, T. D. Huan, R. Ramprasad, “Electronic Structure of Polyethylene: Role of Chemical, Morphological and Interfacial Complexity”, Sci. Rep., 7 (2017).
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).
C. Kim, T. D. Huan, S. Krishnan, R. Ramprasad, “A hybrid organic-inorganic perovskite dataset”, Scientific Data, 4, 170057 (2017).
C. Carbogno, R. Ramprasad, M. Scheffler, “Ab Initio Green-Kubo Approach for the Thermal Conductivity of Solids”, Phys. Rev. Lett., 118, 175901, (2017).
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).
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).
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).
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).
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).
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).
G. M. Treich, S. Nasreen, A. Mannodi-Kanakkithodi, R. Ma, M. Tefferi, J. Flynn, Y. Cao, R. Ramprasad, G. A. Sotzing, “Optimization of Organotin Polymers for Dielectric Applications”, Appl. Mater. Interfaces, 8 (33), 21270 (2016).
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).
R. Kashfi-Sadabad, S. Yazdani, A. Alemi, T. D. Huan, R. Ramprasad, M. T. Pettes, “Block Copolymer-Assisted Solvothermal Synthesis of Hollow Bi2MoO6 Spheres Substituted with Samarium”, Langmuir, 32, 10967 (2016).
A. Mannodi-Kanakkithodi, G. Pilania, R. Ramprasad, “Critical assessment of regression-based machine learning methods for polymer dielectrics”, Comput. Mater. Sci.,125, 123 (2016).
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).
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).
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).
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).
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).
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).
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).
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).
R. Batra, T. D. Huan, R. Ramprasad “Stabilization of metastable phases in hafnia owing to surface energy effects”, Appl. Phys. Lett. 108, 172902 (2016).
V. Sharma, M. K. Mahapatra, S. Krishnan, Z. Thatcher, B. D. Huey, P. Singh, R. 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).
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).
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).
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).
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).
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).
V. Botu, R. Ramprasad “Learning scheme to predict atomic forces and accelerate materials simulations”, Phys. Rev. B., 92, 094306 (2015).
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).
L. Chen, T. D. Huan, Q. Y. Cardona, R. Ramprasad “Charge injection barriers at metal/polyethylene interfaces”, J. Mater. Sci., 51, 506 (2015).
S. Saha, S. Rajasekaran, R. Ramprasad “Novel Randomized Feature Selection Algorithms”, International Journal of Foundations of Computer Science, 26, 03, 321 (2015).
R. Ma, V. Sharma, A. F. Baldwin, M. Tefferi, I. Offenbach, M. Cakmak, R. Weiss, Y. Cao, R. Ramprasad, G A. Sotzing “Rational design and synthesis of polythioureas as capacitor dielectrics”, J. Mater. Chem. A, 3, 14845 (2015).
V. Sharma, A. McDannald, M. Staruch, R. Ramprasad, M. Jain “Dopant-mediated structural and magnetic properties of TbMnO3”, Appl. Phys. Lett., 107, 012901 (2015).
T. D. Huan, A. Mannodi-Kanakkithodi, R. Ramprasad “Accelerated materials property predictions and design using motif-based fingerprints”, Phys. Rev. B, 92, 014106 (2015).
S. K. Yadav, V. Sharma, R. Ramprasad “Controlling electronic structure through epitaxial strain in ZnSe/ZnTe nano-heterostructures ”, J. Appl. Phys., 118, 015701 (2015).
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).
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).
V. Sharma, M. K. Mahapatra, P. Singh, R. Ramprasad “Cationic surface segregation in doped LaMnO3 ”, J. Mater. Sci., 50, 3051 (2015).
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).
V. Botu, R. Ramprasad “ Adaptive Machine Learning Framework to Accelerate Ab Initio Molecular Dynamics ”, International Journal of Quantum Chemistry, 115, 1074 (2015).
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).
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).
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).
Q. Zhu, V. Sharma, A. R. Oganov, R, Ramprasad “Predicting polymeric crystal structures by evolutionary algorithms ”, J. Chem. Phys. 141, 154102 (2014).
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).
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).
T. D. Huan, V. Sharma, G. A. Rossetti, R. Ramprasad “Pathways towards ferroelectricity in hafnia”, Phys. Rev. B. 90, 064111 (2014).
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).
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).
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).
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).
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).
C. C. Wang, R. Ramprasad, “Novel Hybrid Polymer Dielectrics Based on Group 14 Chemical Motifs”, Int. J. Hi. Spe. Ele. Syst. 23, 1420002 (2014).
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).
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).
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).
C. C. Wang, G. Pilanina, S. Boggs, S. Kumar, C. Breneman, R. Ramprasad, “Computational strategies for polymer dielectrics design”, Polymer, 55, 979 (2014).
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).
V. Botu, R. Ramprasad, A. B. Mhadeshwar, “Ceria in an oxygen environment: Surface phase equilibria and its descriptors”, Surf. Sci., 619, 49 (2014).
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).
S. Saha, R. Ramprasad, S. Rajasekaran, “A novel randomized feature selection algorithm”, The 9th International Conference on Data Mining (2013).
C. R. Bealing, R. Ramprasad, “An atomistic description of the high-field degradation of dielectric polyethylene”, J. Chem. Phys., 139, 174904 (2013).
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).
G. Pilania, C. C. Wang, X. Jiang, S. Rajasekaran, R. Ramprasad, “Accelerating materials property predictions using machine learning”, Sci. Rep., 3, 2810 (2013).
H. Zhu, Ganpati Ramanath, R. Ramprasad, “Interface engineering through atomic dopants in HfO2-based gate stacks”, J. Appl. Phys. 114, 114310(2013).
L. Autry, R. Ramprasad, “The migration and formation energies of N-interstitials near  Fe surfaces: an ab initio study”, J. Mater. Sci. 48, 6542(2013).
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).
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).
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).
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).
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).
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).
Y. Sun, C. Bealing, S. A. Boggs and R. Ramprasad, “50+ Years of Intrinsic Breakdown”, IEEE Electrical Insulation Magazine, 29, 8 (2013).
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).
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).
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).
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).
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).
Y. Sun, S. A. Boggs, R. Ramprasad, “The intrinsic electrical breakdown strength of insulators from first principles”, Appl. Phys. Lett., 101, 132906 (2012).
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).
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).
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).
S. K. Yadav, and R. Ramprasad, “Strain-assisted bandgap modulation in Zn based II-VI semiconductors”, Appl. Phys. Lett., 100, 241903 (2012).
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).
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).
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).
G. Pilania and R. Ramprasad, “Dielectric permittivity of ultrathin PbTiO3 nanowires from first principles”, J. Mater. Sci., 47, 7580 (2012).
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).
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).
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).
H. Zhu and R. Ramprasad, “The stability and work function of TaCxN1-x alloy surfaces”, J. Appl. Phys., 109, 083719 (2011).
P. Shimpi, S. K. Yadav, R. Ramprasad, and P.-X. Gao, “Conversion of [000 Textured ZnO Nanofilm into [01 Directed Nanowires Driven by CO Adsorption: In Situ Carbothermal Synthesis and Complementary First Principles Thermodynamics Simulations”, J. Phys. Chem. C, 115, 7372 (2011).
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).
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).
C. C. Wang and R. Ramprasad, “Dielectric Properties of organosilicons from first principles”, J. Mater. Sci., 46, 90 (2011).
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).
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).
G. Pilania and R. Ramprasad, “Complex Polarization Ordering in PbTiO3 Nanowires: A First Principles Computational Study”, Phys. Rev. B, 82, 155442 (2010).
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).
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).
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).
T. Sadowski and R. Ramprasad, “First Principles Computational Study of Wurtzite CdTe Nanowires“, J. Mater. Sci., 45, 5463 (2010).
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).
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).
C. Tang, and R. Ramprasad, “Point defect chemistry in amorphous HfO2: Density functional theory calculations”, Phys. Rev. B, 81, 161201(R) (2010).
T. Sadowski, and R. Ramprasad, “Ab Initio Thermodynamic Model to Assess Stability of Heterostructure Nanocrystals”, Appl. Phys. Lett., 96, 101906 (2010).
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).
T. Sadowski, and R. Ramprasad, “Core/Shell CdSe/CdTe Heterostructure Nanowires Under Axial Strain”, J. Phys. Chem. C, 114, 1173 (2010).
M. E. Stournara and R. Ramprasad, “A first principles investigatioin of isotactic polypropylene”, J. Mater. Sci. 45, 443 (2010).
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).
A. Huzayyin, S. Boogs, and R. Ramprasad, “Computational Quantum Mechanics-Based Study of Conduction in Iodine Doped Polyethylene” , Annual Report Conference on ELectrical Insulation and Dielectric Phenomena, 138 (2009).
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).
G. Pilania, S. P. Alpay and R. Ramprasad, “Ab initio study of ferroelectricity in BaTiO3 nanowires”, Phys. Rev. B, 80, 014113 (2009).
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).
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).
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).
C. Tang and R. Ramprasad, “Oxygen defect accumulation at Si:HfO2 interfaces”, Appl. Phys. Lett., 92, 182908 (2008).
C. Tang and R. Ramprasad, “A study of Hf vacancies at Si:HfO2 heterojunctions”, Appl. Phys. Lett., 92, 152911 (2008).
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).
N. Shi and R. Ramprasad, “Local dielectric permittivity of HfO2 based slabs and stacks: A first principles study”, Appl. Phys. Lett., 91, 242906 (2007).
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).
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).
T. Sadowski and R. Ramprasad, “Stability and electronic structure of CdSe nanorods from first principles”, Phys. Rev. B, 76, 235310 (2007).
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).
C. Tang and R. Ramprasad, “Oxygen pressure dependence of HfO2 stoichiometry: An ab initio investigation”, Appl. Phys. Lett., 91, 022904 (2007).
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).
C. Tang and R. Ramprasad, “Ab initio study of O interstitial diffusion near Si:HfO2 interfaces”, Phys. Rev. B 75, 241302(R) (2007).
N. Shi and R. Ramprasad, “The intrinsic dielectric properties of phthalocyanine crystals: An ab initio investigation”, Phys. Rev. B, 75, 155429 (2007).
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).
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).
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).
N. Shi and R. Ramprasad, “Dielectric properties of Cu-phthalocyanine systems from first principles”, Appl. Phys. Lett., 89, 102904 (2006).
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).
N. Shi and R. Ramprasad,”Atomic-scale dielectric permittivity profiles in slabs and multilayers”, Phys. Rev. B., 74, 045318 (2006).
R. Ramprasad and N. Shi, “Polarizability of phthalocyanine based molecular systems: A first-principles electronic structure study”, Appl. Phys. Lett., 88, 222903 (2006).
N. Shi and R. Ramprasad, “Dielectric properties of ultrathin SiO2 slabs”, Appl. Phys. Lett., 87, 262102 (2005).
R. Ramprasad and N. Shi, “Scalability of phononic crystal heterostructures”, Appl. Phys. Lett., 87, 111101 (2005).
R. Ramprasad and N. Shi, “Dielectric properties of nanoscale HfO2 slabs”, Phys. Rev. B., 72, 052107 (2005).
R. Ramprasad , P. Zurcher, M. Petras, M. Miller and P. Renaud, “Magnetic properties of metallic ferromagnetic nanoparticle composites”, J. Appl. Phys., 96, 519 (2004).
R. Ramprasad, “First principles study of migration of oxygen vacancies in Ta2O5”, J. Appl. Phys., 95, 954 (2004).
R. Ramprasad, “Phenomenological theory to model leakage currents in metal-insulator-metal capacitor systems”, Physica Status Solidi, 239, 59 (2003).
R. Ramprasad, “First principles study of oxygen vacancy induced defect levels in bulk Ta2O5”, J. Appl. Phys., 94, 5609 (2003).
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).
R. Ramprasad, “First principles energy and stress fields in defected materials”, J. Phys.: Condes. Matter, 14, 5497 (2002).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
R. Ramprasad and R. G. Hoagland, “Thermodynamic properties of small zinc clusters based on atomistic simulations”, Modeling Simul. Mater. Sci. Eng. , 1, 189 (1993).
R. Batra, H. D. Tran, J. L. Jones, G. Rossetti, R. Ramprasad “Dopants Promoting Ferroelectricity in Hafnia: Insights From A Comprehensive Chemical Space Exploration”, 18th US-Japan Seminar on Dielectric and Piezoelectric Ceramics, USA, Nov. 7th, 2017.
R. Batra, H. D. Tran, J. L. Jones, G. Rossetti, R. Ramprasad “Factors favoring ferroelectricity in hafnia: a first principles computational study”, Novel High k Application Workshop, Germany, Mar. 10th, 2017.
R. Batra, H. D. Tran, J. L. Jones, G. Rossetti, R. Ramprasad, “Factors favoring ferroelectricity in hafnia: a first principles computational study”, (Oral, Session EM10: Emerging Materials and Technologies for Nonvolatile Memories), Nov. 30th, 2016.
H. Tran, R. Batra, G. Rossetti Jr., and R. Ramprasad, “Rational Design of (Non-)Equilibrium Ferroelectric Simple Oxides”, (Oral, Symposium DDD: Lighting the Path towards Non-Equilibrium Structure-Property Relationships in Complex Materials), Materials Research Society (MRS) Fall 2015 Meeting & Exhibits, Boston, Massachusetts, Nov. 30th, 2015.
V. Botu, “A Learning Framework to Accelerate First Principles Simulations”, (Oral, Symposium: Data Mining and Machine Learning in Molecular Sciences II) AIChE Annual Meeting, Salt Lake City, Utah, Nov. 11th, 2015.
V. Botu, “Mining and Screening of Ab Initio Data for Catalyst Design”, (Oral, Symposium: Rational Catalyst Design II) AIChE Annual Meeting, Salt Lake City, Utah, Nov. 12th, 2015.
H. Tran, V. Sharma, G. Rossetti, R. Ramprasad, “Pathways Towards Ferroelectricity in Hafnia”, (Oral, Section: Phase Transformations in Ceramics: Science and Applications: Atomsphere-induced Transformations), Materials Science and Technology (MS&T15), Columbus, Ohio, Oct. 08th, 2015.
H. Tran, A. Mannodi Kanakkithodi, and R. Ramprasad, “Accelerated materials property predictions and design using motif-based fingerprints”, (Oral, Section: Data and Tools for Materials Discovery and Design: Discovery and Design Infrastructure), Materials Science and Technology (MS&T15), Columbus, Ohio, Oct. 05th, 2015.
H. Tran, A. Mannodi Kanakkithodi, and R. Ramprasad, “Accelerated materials property predictions and design using motif-based fingerprints”, (Oral, Section: From Chemical Data to Knowledge), Gordon Research Seminar in Computer Aided Drug Design – From Big Data to Smart Data, West Dover, Vermont, Jul. 19th, 2015.
S. Yadav and R. Ramprasad, “Band gap engineering of Zn based II-VI semiconductors through uniaxial strain”, American Physical Society Meeting, Boston, Massachusetts, 2012.
H. Zhu, R. Ramprasad, P. Rinke and M. Scheffler, “New perspective on formation energies and energy levels of point defects in non-metals”, American Physical Society Meeting, Boston, Massachusetts, 2012.
Y. P. Cardona Quintero, H. Zhu, and R. Ramprasad, “A Critical Assessment of Thiolate Self-Assembled Monolayers (SAMs) on Platinum”, MRS Fall Meeting, Boston, Massachusetts, 2011.
G. Pilania and R. Ramprasad, “Polarization Vortices, Dielectric Response, Order Parameters and Phase Transitions in PbTiO3 Nanowires from First Principles”, MRS Fall Meeting, Boston, Massachusetts, 2011.
G. Pilania and R. Ramprasad, “First Principles Kinetic Monte Carlo Simulations of the Interaction of Oxygen with LaMnO3 Surfaces”, MRS Fall Meeting, Boston, Massachusetts, 2011.
C. C. Wang, G. Pilania, C. S. Liu and R. Ramprasad, “Rational Design of High Energy Density Capacitor Dielectrics Through Navigation of the Polymer Chemical Space”, MRS Fall Meeting, Boston, Massachusetts, 2011.
S. K. Yadav and R. Ramprasad “Band Gap Engineering of Zn Based II-VI Semiconductor Nanowires through Uniaxial Strain: DFT and GW Calculations”, MRS Fall Meeting, Boston, Massachusetts, 2011.
S. K. Yadav, X-Y. Lui, R. Ramprasad, and A. Misra, “Study of Shear Behavior of Al, TiN, and Their Interface Using Ab Initio Method“, MRS Fall Meeting, Boston, Massachusetts, 2011.

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