Singh, Chandra Veer

Singh, Chandra Veer

Chandra Veer Singh | BSc (Dayalbagh), MTech (IISc), PhD (Texas A&M), PEng
Associate Professor, Associate Chair, Research & Erwin Edward Hart Endowed Professor

Office: WB 137
T: 416.946.5211

Research Group: Computational Materials Engineering (CME) Laboratory

Short Bio

Dr. Singh is the Erwin Edward Hart Endowed Associate Professor of Materials Science and Engineering, and the Associate Chair of Research for the MSE department, with an expertise in computational materials engineering. His research group focuses on atomistic and multiscale modeling of materials, using techniques such as density functional theory, molecular dynamics and machine learning. His group has contributed significantly to the design and development of graphene and other 2D materials for energy storage and structural applications. He has authored more than 100 peer-reviewed publications; including in esteemed journals such as Advanced Materials, Science Advances, Nature Catalysis, PNAS, Nature Communications, Energy & Environmental Science, JACS, Energy Stoage Materials, and Nano Letters. He has also won several prestigious awards such as Ontario New Researcher Award, $1M Connaught Global Challenge (team award), Hart Professorship, and NSERC Accelerator Supplement. During last seven years at UofT, he has trained over 80 graduate students and postdoctoral researchers. He is a member of Compute Canada Resource Allocation Committee and TMS ICME committee, and actively participates in journal paper and grant reviewing at the international level.

Honours & Awards

  • NSERC Discovery Accelerator Supplement, 2018
  • Erwin Edward Hart Professorship in Materials Science and Engineering, 2016
  • Ontario Early Researcher Award, 2016
  • Connaught Global Challenge Award (team award), 2015
  • Connaught New Researcher Award, 2015

Related News & Features

Professional Memberships

  • Professional Engineers Ontario (PEO)
  • Materials Research Society (MRS)
  • The Minerals, Metals & Materials Society (TMS), Lifetime Member
  • American Chemical Society (ACS)
  • The American Society of Mechanical Engineers (ASME)

Research Areas

  • Computational materials science: Density functional theory (DFT), molecular dynamics (MD), Multiscale modeling.
  • 2D materials: Graphene, graphene oxide, Borophene, MoS2, TMDs, MXenes.
  • Machine learning: for processing-structure-property relationships, alloy design, catalyst design, and development of interatomic potentials and force fields.
  • Energy conversion and storage:  Metal-ion batteries, CO2 reduction, Photocatalysis; Hydrogen production and storage.
  • Failure of advanced materials: understanding damage and failure at multiple length and time -scales in metals, alloys and composites.

Select publications

For details, see:

Google scholar:


Talreja R and Singh CV. (2012) Damage and Failure of Composite Materials, Cambridge University Press, London. ISBN: 9780521819428, DOI: 10.1017/cbo9781139016063

Refereed Journal Articles

Dhaliwal, P.B. Nair, and C.V. Singh (2019), “Uncertainty analysis and estimation of robust AIREBO parameters for graphene”, Carbon, 142, 300-310. DOI: 10.1016/j.carbon.2018.10.020

Peng, H. Sun, A.P. Gerlich, W. Guo, Y. Zhu, L. Liu, G. Zou, C.V. Singh, Y. N. Zhou (2019), “Near-ideal compressive strength of nanoporous silver composed of nanowires”, Acta Materiala, 173, 163-173. DOI:10.1016/j.actamat.2019.05.011

Qian, W. Sun, D.L.H. Hung, C. Qiu, M. Makaremi, S.G.H. Kumar, L. Wan, M. Ghoussoub, T. Wood, X. Xia, A. Tountas, Y.F. Li, L. Wang, Y. Dong, I. Gourevich, C.V. Singh, and G.A. Ozin (2019), “Catalytic CO2 reduction by palladium decorated silicon hydride nanosheets”, Nature Catalysis, 2, 46-54. DOI:10.1038/s41929-018-0199-x

Sun, Z. Shi, S. Mukherjee, and C.V. Singh (2019), “Elastomer-like deformation in high-Poisson’s-ratio graphene allotropes may allow tensile strengths beyond theoretical cohesive strength limits”, Carbon, 143, 752-761. DOI: 10.1016/j.carbon.2018.11.079

Kavalsky, S. Mukherjee, and C.V. Singh (2019), “Phosphorene as a catalyst for highly efficient nonaqueous Li-air batteries”, ACS Applied Materials & Interfaces, 11:1, 499-510. DOI:10.1021/acsami.8b13505

Mukherjee, L. Kavalsky, and C.V. Singh (2018), “Ultrahigh storage and fast diffusion of Na and K in blue phosphorene anodes”, ACS Applied Materials & Interfaces, 10 (10), 8630–8639. DOI: 10.1021/acsami.7b18595

Cao, S. Mukherjee, J. Y. Howe, D.D. Perovic, X. A. Sun, C.V. Singh, Y. Sun, T. Filleter (2018), “Nonlinear fracture toughness measurement and crack propagation resistance of functionalized graphene multilayers”, Science Advances, 4(4), eaao7202. DOI: 10.1126/sciadv.aao7202

O’Brien, P., Ghuman, K., Jelle, A., Sandhel, A., Wood, T., Loh, J., Jia, J., Perovic, D., Singh, C. V., Kherani, N., Mims, C., Ozin, G., (2018), “Enhanced photothermal reduction of gaseous CO2 over silicon photonic crystal supported ruthenium at ambient temperature”, Energy and Environmental Science, 11, 3443-3451. DOI: 10.1039/C8EE02347F

Grixti, S. Mukherjee, and C.V. Singh (2018), “Two-dimensional boron as an impressive lithium-sulphur battery cathode material”, Energy Storage Materials, 13, 80-87. DOI: 10.1016/j.ensm.2017.12.024

Li, Chen, L., Mukherjee, S., Gao, J., H. Sun, Liu, Z., Ma, X., C. V. Singh, Ren, W., Cheng, H.M., and N. Koratkar (2017), “Phosphorene as a polysulfide immobilizer and catalyst in high-performance lithium-sulfur batteries”, Advanced Materials, 29(2), 1602734. DOI: 10.1002/adma.201602734

M.A. Daly, C. Cao, H. Sun, Y. Sun, T. Filleter, and C. V. Singh (2016), “Interfacial Shear Strength of Multilayer Graphene Oxide Films”, ACS Nano, 10 (2), 1939–1947. DOI: 10.1021/acsnano.5b05771

Ghoussoub, S. Yadav, K. K. Ghuman, G. A. Ozin, and C. V. Singh (2016), “Metadynamics-biased ab initio molecular dynamics study of heterogeneous CO2 reduction via surface frustrated Lewis pairs”, ACS Catalysis, 6, 7109–7117. DOI: 10.1021/acscatal.6b01545

K. Ghuman, L. Hoch, P. Szymanski, M. El-Sayed, J. Loh, N. Kherani, G. A. Ozin, and C. V. Singh (2016), “Photo-excited surface frustrated Lewis pairs for heterogeneous photocatalytic CO2 reduction”, Journal of the American Chemical Society (JACS), 138, 1206–1214. DOI: 10.1021/jacs.5b10179

Montesano, H. Chu, and C. V. Singh (2016), “Development of a physics-based multi-scale progressive damage model for assessing the durability of wind turbine blades”, Composite Structures, 141, 50–62. DOI: 10.1016/j.compstruct.2016.01.011

Yadav, Z. Zhu, and C. V. Singh (2014), “Defect engineering of graphene for effective hydrogen storage”, International Journal of Hydrogen Energy, 39, 4981-4995. DOI: 10.1016/j.ijhydene.2014.01.051