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Photo of Chelikowsky, James
Office Location: ACE 4.324

James Chelikowsky


W. A. "Tex" Moncrief, Jr. Chair in Computational Materials

Department Research Areas:
Advanced Materials, Polymers and Nanotechnology
Modeling and Simulation

Research Group Website

Research Presentation for Prospective Graduate Students

Educational Qualifications

Ph.D., Physics, The University of California at Berkeley (1975)
B.S., Physics, Kansas State University (1970)


Quantum models for functionalized nanostructures, Simulations of liquids and crystal growth, “Green magnetism” and dilute magnetic semiconductors, Defects in oxides, Materials informatics, High performance algorithms for the electronic structure problem

Awards & Honors

  • Feynman Prize for Theory from the Foresight Institute, 2022
  • FMD John Bardeen Award from the The Minerals, Metals & Materials Society, 2021
  • Aneesur Rahman Prize for Computational Physics from the American Physical Society, 2013
  • Fellow of the Materials Research Society, 2011
  • Fellow of the American Association for the Advancement of Science, 2007
  • David Adler Lectureship Award from the American Physical Society, 2006
  • David Turnbull Lectureship Award from the Materials Research Society, 2001
  • Guggenheim Fellow, 1996
  • Fellow of the American Physical Society, 1987

Selected Publications

  • W. Xia, M. Sakurai, B. Balasubramanian, T. Liao, R. Wang, C. Zhang, H. Sun, K.-M. Ho, J. R. Chelikowsky, D. J. Sellmyer, and C.-Z. Wang: "Accelerating novel magnetic materials discovery using a machine learning guided adaptive feedback,” PNAS 119, e2204485119 (2022).
  • P. Chen, D. Fan, A. Selloni, E.A. Carter, C.B. Arnold, D. C. Dankworth, S. P. Rucker, J.R. Chelikowsky, Y. Zhang, and N. Yao: "How Strong Is a Dative Bond Measured at the Single-Molecule Level?," Nat. Comm. 12, 5635 (2021).
  • B. Balasubramanian, M. Sakurai, X. Xu, C.-Z. Wang, K.-M. Ho, J.R. Chelikowsky and D. J. Sellmyer: "Computational Prediction and Experiments on Novel Magnetic Materials,” Mol. Syst. Des. Eng. 5, 1098 (2020).
  • W. Gao and J.R. Chelikowsky: "Prediction of Intrinsic Ferroelectricity and Large Piezoelectricity in Monolayer Arsenic Chalcogenides,” Nano Lett. 20, 8346 (2020).
  • D. Fan, Y. Sakai, and J.R. Chelikowsky: "Discrimination of Bond Order in Organic Molecules Using Noncontact Atomic Force Microscopy,” Nano Lett. 19, 5562 (2019)
  • K.H. Khoo and J.R. Chelikowsky: “First-Principles Study of Vibrational Modes and Raman Spectra in P-Doped Si Nanocrystals,”  Phys. Rev. B  89, 195309 (2014).
  • N.  Marom, R. A. DiStasio Jr., V.  Atalla, S. Levchenko, A.M. Reilly, J.R. Chelikowsky, L. Leiserowitz, and A. Tkatchenko: “Many-body dispersion interactions in molecular crystal polymorphism,”   Ang. Chemie    52, 6629 (2013).
  • N. Sai, R. Gearba, J. R. Tritsch, W.-I. Chan, A. Dolocan, J. R. Chelikowsky, K.Leung, X. Zhu: “Understanding the Interfacial Dipole Field at the CuPc/C60 Interface: Theory and Experiment,”  J. Phys. Chem. Lett.  3, 2173 (2012).