panchapakesan ganesh 
materials theory and computation

Research and Development Staff Scientist

Center for Nanophase Materials Sciences

Oak Ridge National Laboratory

Tel: 1-865-574-1999


Email: ganeshp AT

Google Scholar Citations

Publications (49):

  1. BulletLi-ion site disorder driven superionic conductivity in solid electrolytes: A first-principles investigation of β-Li3PS4”, Gopi Krishna Phani Dathar, Janakiraman Balachandran, Paul R. C. Kent, Adam J. Rondinone and P. Ganesh* (accepted in J. of Mat. Chem. A, 2016)

  1. BulletEnhanced Dynamics of Hydrated tRNA on Nanodiamond Surfaces: A Combined Neutron Scattering and MD Simulation Study”, Gurpreet Dhindsa, Debsindhu Bhowmik, Monojoy Goswami, Hugh O’Neill, Eugene Mamontov, Bobby G. Sumpter, Liang Hong, P. Ganesh* and Xiang-chiang Chu, J. Phys. Chem. B, 120, 10059 (2016)

  1. BulletGrain Boundary Stability and Influence on Ionic Conductivity in a Disordered Perovskite – a First-Principles Investigation of Lithium Lanthanum Titanate”, Kathleen Alexander, P. Ganesh*, Miaofang Chi, P. R. C. Kent and Bobby G. Sumpter (accepted in MRS Communications, 2016)

  1. Bullet“Thermodynamic Control of Two-Dimensional Molecular Ionic Nanostructures of TTF-TCNQ on Metal Surfaces”, Seokmin Jeon, Peter Doak, Bobby G. Sumpter, P. Ganesh and Petro Maksymovich, ACS Nano, 10, 7821 (2016)

  1. Bullet“Tunable One-Dimensional Electron Gas Carrier Densities at Oxide Nanostructured Interfaces”, Houlong L. Zhuang, L. Zhang, H. Xu, P. R. C. Kent, P. Ganesh* and V. R. Cooper, Sci. Rep., 6, 25352 (2016)

  1. Bullet“Oxygen Vacancy Diffusion in Bulk SrTiO3 from Density Functional Theory Calculations”, Lipeng Zhang, Bin Liu, Houlong L. Zhuang, P. R. C. Kent, Valentino R. Cooper, P. Ganesh and Haixuan Xu, Comp. Mats. Sci., 118, 309 (2016)   

  1. Bullet“Ultrathin Nanosheets of CrSiTe3: a Semiconducting Two-dimensional Ferromagnetic Material”, Ming-Wei Lin, Houlong L. Zhuang, Jiaqiang Yan, Thomas Zac Ward, Alexander A .Puretzky, Christopher M. Rouleau, Zheng Gai, Liangbo Liang, Vincent Meunier, Bobby G. Sumpter, P. Ganesh, Paul R. C. Kent, David B. Geohegan, David G. Mandrus and Kai Xiao, J. Mat. Chem. C, 4, 315 (2016)

  1. Bullet“Competitive Lithium Solvation of Linear and Cyclic Carbonates from Quantum Chemistry”, Oleg Borodin, Marco Olguin, P. Ganesh*, Paul R. C. Kent, Joshua L. Allen and Wesley A. Henderson, Phys. Chem. Chem. Phys., 18, 164 (2016)

  1. Bullet“High-Tc Layered Ferrielectric Crystals by Coherent Spinodal Decomposition”, Michael A. Susner, Alex Belianinov, Albina Borisevich, Quan He, Marius Chyasnavichyus, Hakan Demir, David S. Sholl, P. Ganesh*, Douglas L. Abernathy, Michael A. McGuire and Petro Maksymovich, ACS Nano, 9, 12365 (2015)

  1. Bullet“Benchmarking Density Functional Theory Predictions of Framework Structures and Properties in a Chemically Diverse Test Set of Metal Organic Frameworks”, Dalar Nazarian, P. Ganesh and David S. Sholl, J. Mats. Chem. A, 3, 22432 (2015)

  1. Bullet“Plentiful Magnetic Moments in Oxygen Deficient SrTiO3”, Alejandro Lopez-Bezanilla, P. Ganesh and Peter B. Littlewood, APL Materials, 3, 100701 (2015)

  1. BulletRashba effect in single-layer antimony telluroiodide SbTeI”, Houlong L. Zhuang, Valentino R. Cooper, Haixuan Xu, P. Ganesh, Richard G. Hennig and P. R. C. Kent, Phys. Rev. B, 92, 115302 (2015)

  1. Bullet“Computational Discovery of Ferromagnetic Semiconducting Single-layer CrSnTe3“, Houlong L. Zhuang, Yu Xie, P. R. C. Kent and P. Ganesh, Phys. Rev. B, 92, 035407 (2015)

  1. Bullet“A Reactive Force-Field Study of Li/C Systems for Electrical Energy Storage”, Muralikrishna Raju, P. Ganesh*, P. R. C. Kent and Adri van Duin, J. Chem. Theory Comput., 11, 2156 (2015)

  1. Bullet“Surface Control of Epitaxial Manganite Films via Oxygen Pressure”, Alexander Tselev, Rama K. Vasudevan, Anthony G. Gianfrancesco, Liang Qiao, P. Ganesh, Tricia L. Meyer, Ho Nyung Lee, Michael D. Biegalski, Arthur P. Baddorf and Sergei V. Kalinin, ACS Nano, 9, 4316 (2015)

  1. Bullet“Role of Chalcogen Vapor Annealing in Inducing Bulk Superconductivity in Fe (1+y) Te (1-x) Se x”, Wenzhi Lin, P. Ganesh, Anthony Gianfrancesco, Jun Wang, Tom Berlijn, Thomas A. Maier, Sergei V. Kalinin, Brian C. Sales and Minghu Pan, Phys. Rev. B (R), 91, 060513 (2015)

  1. Bullet“Aqueous Proton Transfer Across Single Layer Graphene”, Jennifer Achtyl, Raymond Unocic, Lijun Xu, Yu Cai, Muralikrishna Raju, WeiWei Zhang, Robert Sacci, Ivan Vlassiouk, Pasquale Fulvio, P. Ganesh, David Wesolowski, Sheng Dai, Adri van Duin, Matthew Neurock, and Franz Geiger, Nature Communications, 6, 6539 (2015)

  1. Bullet“Magnetism and Metal-Insulator Transition in Oxygen-Deficient SrTiO3”, Alejandro Lopez-Bezanilla, P. Ganesh and Peter B. Littlewood, Phys. Rev. B, 92, 115112 (2015) 

  1. Bullet“Development of a ReaxFF Potential for Carbon Condensed Phases and its Application to the Thermal Fragmentation of a Large Fullerene”, Srinivasan Goverapet, Adri van Duin and P. Ganesh, J. Phys. Chem. A, 119, 571 (2015)

  1. Bullet“Spatially Resolved Mapping of Electronic Structure on Atomic Level by Multivariate Statistical Analysis”, Alex Belianov, P. Ganesh, Wenzhi Lin, Brian C. Sales, Athena S. Sefat, Stephen Jesse, Minghu Pan and Sergei V. Kalinin, APL Materials, 2, 120701 (2014)

  1. Bullet“Understanding the Interactions Between Oxygen Vacancies at SrTiO3 (001) Surfaces”, H. L. Zhuang, P. Ganesh*, Valentino Cooper, H. Xu and P. R. C. Kent, Phys. Rev. B, 90, 064106 (2014)

  1. Bullet“Binding and Diffusion of Lithium in Graphite: Quantum Monte-Carlo benchmarks and validation of van der Waals density functional methods”, P. Ganesh*, J. Kim, C. Park, M. Yoon, F. A. Reboredo and P. R. C. Kent, J. Chem. Theory Comput., 10, 5318 (2014)

  1. BulletThe Role of Random Electric Fields in Relaxors”, D. Phelan, C. Stock, J. A. Rodriguez-Rivera, S. Chi, J. Leao, X. Long, Y. Xie, A. A. Bokov, Z-G.Ye, P. Ganesh and P. M. Gehring, Proceeding of the National Academy of Sciences, 111, 1754 (2014)

  1. Bullet“Spin Resolved Self Doping Tunes the Intrinsic Half-Metallicity of AlN Nanoribbons”, Alejandro Lopez-Bezanilla*, P. Ganesh*, P. R. C. Kent and Bobby G. Sumpter, Nano Research, 7, 63 (2014)

  1. Bullet“Understanding the origin of high-rate intercalation pseudocapacitance in Nb2O5 crystals”, Andrew A. Lubimtsev, P. R. C. Kent, B. Sumpter, P. Ganesh, J. Mater. Chem. A, 1, 14951-14956 (2013)

  1. Bullet“Ionic Disproportionation of Charge Transfer Salt Driven by Surface Epitaxy”, G. Rojas, P. Ganesh, S. Kelly, B. Sumpter, J. Schlueter and P. Maksymovich, J. Phys. Chem. C, 117, 19402 (2013)

  1. Bullet“Oxygen Control of Atomic Structure and Physical Properties of SrRuO3 Surfaces”, Alexander Tselev, P. Ganesh, Liang Qiao, Wolter Siemons, Zheng Gai, Michael D. Biegalski, Arthur P. Baddorf and Sergei Kalinin, ACS Nano, 7, 4403 (2013)

  1. Bullet“Intrinsic thermodynamic and kinetic properties of Sb electrodes for Li-ion and Na-ion batteries: experiment and theory”, Loic Bagetto, P. Ganesh, Che-Nan Sun, R. A. Meisner, Thomas A. Zawodzinski and G. M. Veith, J. Materials Chemistry A, 1, 7985 (2013)

  1. Bullet“Structure–activity relationship of Au/ZrO2 catalyst on formation of hydroxyl groups and its influence on CO oxidation”, Christopher J. Karwacki, P. Ganesh, Paul R. C. Kent, Wesley Gordon, Jun Jie Niu and Yury Gogotsi, J. Materials Chemistry A, 1, 6051 (2013)

  2. Bullet“Characterization of sodium ion electrochemical reaction with tin anodes: Experiment and theory”, Loic Bagetto, P. Ganesh, Roberta Meissner, Raymond Unocic, Craig Bridges, Jean-Claude Dumas and Gabriel Veith, Journal of Power Sources 234, 48 (2013)

  1. Bullet“Solid−Electrolyte Interphase Formation and Electrolyte Reduction at Li-Ion Battery Graphite Anodes: Insights from First-Principles Molecular Dynamics”,P. Ganesh, P. R. C. Kent and De-en Jiang, J. Phys. Chem. C 116, 24476 (2012)

  1. Bullet“Understanding Controls on Interfacial Wetting at Epitaxial Graphene:Experiment and Theory”, H. Zou*, P. Ganesh*, V. Presser, M. C. F. Wander, Paul Fenter, P. R. C. Kent, De-en Jiang, Ariel Chialvo, J. McDonough, K. Shuford and Yuri Gogotsi, Phys. Phys. Rev. B 85, 035406 (2012)

  1. Bullet“Crystal Structures of (Mg1-x,Fex)SiO3 Post-Perovskite at High Pressures”, T. Yamanaka, K. Hirose, W. Mao, Y. Meng, P. Ganesh, L. Shulenburger, G. Shen, Russell J. Hemley, PNAS 10, 1073 (2012)

  1. Bullet“New Compound Formation and Hydrogen-Bonding Enhancement and Ordering in H2S-H2, T. Strobel*, P. Ganesh*, P. R. C. Kent and Russell J. Hemley, Phys. Rev. Lett. 107, 255503 (2011)

  1. Bullet“Role of Hydroxyls on the Adsorption and Activity of Au Nano-Particles on Rutile Surface”P. Ganesh, P. R. C. Kent and G. M. Veith, J. Phys. Chem. Lett. 2, 2918 (2011)

  1. Bullet“Formation, Characterization and Dynamics of Multi-Shell Carbon Nano-Structures for Supercapacitors from Nano-Diamonds using Reactive Force-Fields", P. Ganesh, P. R. C. Kent and V. Mochalin, J. Appl. Phys. 110, 073506 (2011)

  1. Bullet“Accurate Static and Dynamic Properties of Liquid Electrolytes for Li-ion Batteries from ab initio Molecular Dynamics”, P. Ganesh, De-en Jiang and P. R. C. Kent, Journal of Physical Chemistry B 115, 3085 (2011)

  1. Bullet“Orbital-Ordering, Ferroelasticity and the Large Pressure Induced Volume Collapse in PbCrO3, P. Ganesh and R. E. Cohen, Phys. Rev. B 83, 172102 (2011)

  1. Bullet“Origin of Diffuse Scattering in Relaxor Ferroelectrics”, P. Ganesh, E. Cockayne, M. Ahart, R. E. Cohen, B. Burton, Russell J. Hemley, Yang Ren, Wenge Yang and Z.-G. Ye, Phys. Rev. B 81, 144102 (2010)

  1. Bullet“First Principles Coexistence Simulations of Supercooled Liquid Silicon”, P. Ganesh and M. Widom, Journal of Non-Crystalline Solids 357, 442 (2010)

  1. Bullet“Liquid-Liquid Transition in Supercooled Silicon Determined by First-Principles Simulation”, P. Ganesh and M. Widom, Phys. Rev. Lett. 102, 075701 (2009) (chosen as “Editor’s Suggestion”)

  1. Bullet“Finite-Electric Field Study of Pressure Effects on Polarization Rotation in PbTiO3P. Ganesh and R. E. Cohen, MRS Proceedings, 1199, 1199-F11-06 doi:10.1557/PROC-1199-F11-06 (2009)

  1. Bullet“First Principles Simulation of Supercooled Liquid Alloys”, M. Widom, P. Ganesh, S. Kazimirov, D. Louca and M. Mihalkovič, J. Phys. Condens. Matter 20, 114114 (2008)

  1. Bullet“Search for New Piezoelectrics”, P. Ganesh and R. E. Cohen, MRS Proceedings, 1110, 1110-C01-07 doi:10.1557/PROC-1110-C01-07 (2008)

  1. Bullet“Origin of Morphotropic Phase Boundaries in Ferroelectrics”, M. Ahart, M. Somayazulu, R. E. Cohen, P. Ganesh, P. Dera, H.-K. Mao, Russell J. Hemley, Yang Ren, Peter Liermann and Zhigang Wu, Nature 451, 545-548 (31 January 2008)

  1. Bullet“Pressure Induced Phase Transition in PbTiO3, P. Ganesh and R. E. Cohen, J. Phys: Condens. Matter 21, 064225 (2008)

  1. Bullet“Ab initio Simulations of Geometric Frustration in Supercooled Liquid Fe and Fe-based Metallic Glass”, P. Ganesh and M. Widom, Phys. Rev. B 77, 014205 (2008)

  1. Bullet“Signature of Nearly Icosahedral Structures in Liquid and Supercooled Liquid Copper”, P. Ganesh and M. Widom, Phys. Rev. B 74, 134205 (2006)

  1. Bullet“Empirical Oscillating Potentials for Alloys from ab initio Fits”, M. Mihalkovic, C. L. Henley, M. Widom and P. Ganesh, arXiv:0802.2926 (2008) (used later to interpret the lattice dynamics of quasicrystals in this Nature Materials paper)


       "New Class of Pure Piezoelectric Materials", R. E. Cohen and P. Ganesh (2011)

© Copyright, P. Ganesh, ORNL, Monday, January 30, 2017