Tahir Cagin

Professor - Materials Science and Engineering

Contact Information

Phone: (979) 862-2416

Fax: (979) 845-6446

E-mail: tcagin@tamu.edu

Departmental Page


  • 2010 - Present Professor, Materials Science & Engineering, Texas A&M University
  • 2005 - Present Professor, Department of Chemical Engineering, Texas A&M University
  • 2005 - Present Professor, Department of Mechanical Engineering, Texas A&M University
  • 1995 - 2004 Director, Materials Science & Technology, Materials & Process Simulations Center, California Institute of Technology
  • 1990 - 1995 Director, Pasadena Research Center, Accelrys Incorporated (formerly known as Molecular Simulations Inc.)
  • 1991 - 1992 Visiting Research Associate in Chemistry and Chemical engineering, Materials & Process Simulations Center, California Institute of Technology
  • 1989 - 1990 Visiting Research Scientist, Materials Laboratory, Wright Patterson AFB and Systran Corporation
  • 1984 - 1988 Research Assistant, Teaching Assistant, Lecturer, Physics Department, Clemson University, Clemson, SC, USA


  • 1988 Ph.D., Physics, Clemson University, South Carolina, USA
  • 1983 M.S., Physics, Middle East Technical University, Ankara, Turkey
  • 1981 B.S., Physics, Middle East Technical University, Ankara, Turkey

Research Interests

Dr. Cagin's research focuses on computational materials science and nanotechnology with emphasis on design, characterization and development of multifunctional nano-structured materials for device and sensor applications; fundamental studies on transport phenomena (heat, mass and momentum) at nanoscale and in confined media; thermal, mechanical, electronic and magnetic properties and phase behavior of materials; materials for thermal management, power generation and energy harvesting; and development and application of multiscale simulation methods.




  • Willhelm, D; Wilson, N; Arroyave, R; Qian, X; Cagin, T; Pachter, R; Qian, X “Predicting van der Waals heterostructures by a combined machine learning and density functional theory approach,” ACS Applied Materials and Interfaces, 14, 22, 25907-25919 (2022).
  • Li, Jialuo; Yuan, Shuai; Qin, Jun-sheng; Huang, Lan; Bose, Riya; Pang, Jiandong; Zhang, Peng; Xiao, Zhifeng; Tan, Kui; Malko, Anton; Cagin, Tahir; Zhou, Hong-Cai,
    “Isolating Perylene in Solid State by Metal-Organic Frameworks: Towards Fluorescence Enhancement and Oxygen Sensing,” ACS Applied Materials and Interfaces 12 (23) 26727-732 (2020).
  • Mehmet Orhan, Alper Kinaci, Tahir Cagin, “Simulations of Structural, Transport, and Dynamic Properties of Liquid Acrilonitrile,“ Chemical Physics 530, 2020, 110598.
  • S. O. Kart, H.H. Kart, T. Cagin “Atomic-scale insights into structural and thermodynamics styability of Al@Ni and Ni@Al core-shell nanoparticles,” J. Nanopart Res. 22, 140 (2020).
  • Shuai Yuan, Lan Huang, Jun-Sheng Qin, Jialuo Li, Liang Feng, Mathieu Bosch, Tahir Cagin, H-C Zhou, “Continuous Variation of Lattice Dimensions and Pore Sizes in Metal–Organic Frameworks,” JACS 142(10), 4732 (2020).
  • M. Orhan, A. Kinaci, T. Cagin, “Acetonitrile confined in carbon nanotubes Part I,” J. Mol. Liq. 311, 113053 (2020)
  • Baki Aksakal, Ünsal Akdere, Seçkin D. Günay, Tahir Çağın and Çetin Taşseven, “Influence of repeating sequence on structural and thermal stability of crystalline domain of bombyx mori silk fibroin“ Materials Research Express 6(12) 2020, 125356.
  • T. Cagin, J. B. Haskins, A. Kinaci, C. Sevik, “Thermal transport in nanostructured materials,” in Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile,” Ed. Sadavisan Shankar, Springer Series. (2021).
  • Shuai Yuan, Jun-Sheng Qin, Jialuo Li, Lan Huang, Liang Feng, Yu Fang, Christina Lollar, Jiandong Pang, Liangliang Zhang, Di Sun, Ali Alsalme, Tahir Cagin and Hong-Cai Zhou, “Retrosynthesis of Multicomponent Metal Organic Frameworks,”Nature Comm. 9 (2018) 808.
  • Jian Su, Shuai Yuan, Hai-Ying Wang, Lan Huang, Jing-Yuan Ge, Elizabeth Joseph, Junsheng Qin, Tahir Cagin, Jing-Lin Zuo, and Hongcai Zhou, “Redox-switchable breathing behavior in tetrathiafulvalene-based metal–organic frameworks,” Nature Comm. 8(1) (2017) 2008.