Publications

• “Modeling the subsurface adsorption of atomic oxygen in silver from high vacuum to high pressure”, C. Mize, L. Crosby, E. Lander, and S. Roy*, Phys. Chem. Chem. Phys. under revision (2024).
  

• “Semiempirical molecular-orbital calculations of dissociation energies of small molecules containing light elements”, R.W. Smithwick III* and S. Roy, Mol. Phys. (2024), DOI.
  

• "Toward asymmetric aziridination with an iron complex supported by a D2-symmetric tetra-NHC”, K. Blatchford, C. Mize, S. Roy, and D. Jenkins*, Dalton Trans. 51, 6153 (2022), DOI.
  

• “Insight into subsurface adsorption derived from a lattice-gas model and monte carlo simulations”, C. Mize, L. Crosby, S. Isbill, and S. Roy*, J. Phys. Chem. C 126, 5343 (2022), DOI.

• “Redox potential as a predictor of polyethylene branching using Nickel α-diimine catalysts”, A. Doerr, M. Curry, R. Chapleski, J. Burroughs, E. Lander, S. Roy*, and B. Long*, ACS Catal. 12, 73 (2022), DOI.
  

• “Interfacial acidity on the strontium titanate surface: A scaling paradigm and the role of the hydrogen bond", R. Chapleski, A. Chowdhury, K. Mason, R. Sacci, B. Doughty, and S. Roy*, Phys. Chem. Chem. Phys. 23, 23478 (2021), DOI (Correction: DOI).
  Featured on the front cover and in the "2021 PCCP HOT Articles" themed collection.
  

• “A mechanistic study of microstructure modulation in olefin polymerizations using a redox-active Ni(II) α-diimine catalyst", R. Chapleski, J. Kern, W. Anderson, B. Long, and S. Roy*, Catal. Sci. Technol. 10, 2029 (2020), DOI.
  Featured in the "2020 Catalysis Science and Technology Hot Articles" themed collection.
  

• “Elucidation of the reaction mechanism of C2 + N1 aziridination from tetracarbene catalysts”, S. Isbill, P. Chandrachud, J. Kern, D. Jenkins*, and S. Roy*, ACS Catal. 9, 6223 (2019), DOI.

• “Catalytic aziridination with alcoholic substrates via a chromium tetracarbene catalyst”, C. Keller, J. Kern, B. Terry, S. Roy, and D. Jenkins*, Chem. Commun. 54, 1429 (2018), DOI.

• “Structure of oxidized silver (111) and (110) surfaces”, S. Isbill, S. Roy, and D. Keffer*, Mol. Simul. 43:5-6, 355 (2017), DOI.

• “Chemistry at molecular junctions: Rotation and dissociation of O2 on the Ag(110) surface induced by a scanning tunneling microscope”, S. Roy, V. Mujica, and M. Ratner*, J. Chem. Phys. 139, 074702 (2013), DOI.

• “Catalysis by a zinc-porphyrin-based metal-organic framework: From theory to computational design”, S. Roy*, C. George, and M. Ratner, J. Phys. Chem. C 116, 23494 (2012), DOI.

• “Dynamical steering and electronic excitation in NO scattering from a gold surface”, N. Shenvi†, S. Roy†, and J. Tully*, Science 326, 829 (2009), †equal contributors, DOI.

• “Dynamics of open-shell species at metal surfaces”, S. Roy, N. Shenvi, and J. Tully*, J. Phys. Chem. C 113, 16311 (2009), Centennial Feature Article, DOI.

• “Nonadiabatic dynamics at metal surfaces: Independent-electron surface hopping”, N. Shenvi, S. Roy, and J. Tully*, J. Chem. Phys. 130, 174107 (2009), DOI.

• “Model Hamiltonian for the interaction of NO with the Au(111) surface”, S. Roy, N. Shenvi, and J. Tully*, J. Chem. Phys. 130, 174716 (2009), DOI.
  

• “Accommodation of gases at rough surfaces”, N. Mateljevic, J. Kerwin, S. Roy, J.R. Schmidt, and J. Tully*, J. Phys. Chem. C 113, 2360 (2009), DOI.
  

• “Vibrational relaxation of NO on Au(111) via electron-hole pair generation”, N. Shenvi, S. Roy, P. Parandekar, and J. C. Tully*, J. Chem. Phys. 125, 154703 (2006), DOI.
  

• “Melting of 55-atom Morse clusters”, P. Shah, S. Roy, and C. Chakravarty*, J. Chem. Phys. 118, 10671 (2003), DOI.