Research group of Sharani Roy at the University of Tennessee, Knoxville

Welcome to our website! We conduct research in the area of theoretical and computational physical chemistry at the University of Tennessee, Knoxville. Our work primarily focuses on understanding chemistry at surfaces and interfaces. We are also involved in collaborative projects to investigate mechanisms of homogeneous catalysis.

Meet our group

Current members

Sharani Roy

Principal investigator

Robert Chapleski

Postdoctoral scholar

Carson Mize

Graduate student

Ellie Lander

Undergraduate student

Group Alumni

Dr. Jesse Kern, Assistant Professor, Randolph College. Postdoctoral scholar, 2015-2017
Dr. Sara Isbill, Postdoctoral Scholar, Oak Ridge National Laboratory. Graduate student, 2015-2019
K. Reid Mason. Undergraduate Student, 2019
Trell Stroud. Undergraduate Student, 2018-2019
Conner Masteran. Undergraduate REU Student, 2018
Shanon Dodds. Undergraduate Student, 2018
Seth Street. Undergradute Student, 2017-2018
Daniel Hendricks. Undergradute Student, 2017


We use a combination of electronic-structure theory (primarily density functional theory) and molecular dynamics or kinetics simulations to model chemical processes at surfaces and interfaces. We are particularly interested in investigating mechanisms of energy transfer, electron transfer, electron transport, and reactions at the gas-surface interface. Our current research in surface chemistry is focused on the areas of heterogeneous catalysis and nanoelectronics. We are also participating in two collaborative projects to probe reaction mechanisms of homogeneous molecular catalysts. Click here to view our latest poster summarizing our research activities.

Research projects on surface and interface chemistry:
1.  Adsorption, kinetics, and dynamics of atomic oxygen adsorbed on the surface and in the subsurface of a silver surface (collaboration with Prof. Daniel Killelea).
2.  Dynamical models of molecular junctions.
3.  Catalysis of isopropanol reactions on a strontium titanate surface (collaboration with Dr. Benjamin Doughty).
4.  Chirally selective catalysis of limonene hydrogenation on a platinum surface (collaboration with Dr. Benjamin Doughty).

Research projects on molecular catalysis:
1.  Mechanism of nickel-diimine-based olefin polymerization catalyst (collaboration with Prof. Brian Long).
2.  Mechanism of iron-tetracarbene-based and chromium-tetracarbene-based aziridination catalysts (collaboration with Prof. David Jenkins).


12.  Elucidation of the reaction mechanism of C2 + N1 aziridination from tetracarbene iron catalysts. Sara B. Isbill, Preeti P. Chandrachud, Jesse L., David M. Jenkins, and Sharani Roy, ACS Catal. 9, 6223 (2019). DOI: 10.1021/acscatal.9b01306
11. Catalytic aziridination with alcoholic substrates via a chromium tetracarbene catalyst. C. Luke Keller, Jesse L. Kern, Bradley D. Terry, Sharani Roy, and David M. Jenkins, Chem. Commun. 54, 1429 (2018). DOI: 10.1039/C7CC08928G
10. Structure of oxidized silver(111) and (110) surfaces. Sara B. Isbill, Sharani Roy, and David J. Keffer, Molec. Simul. 43, 355 (2017). DOI: 10.1080/08927022.2016.1268258
9. Chemistry at molecular junctions: rotation and dissociation of O2 on the Ag(110) surface induced by a scanning tunneling microscope. Sharani Roy, Vladimiro Mujica, and Mark A. Ratner, J. Chem. Phys. 139, 074702 (2013). DOI: 10.1063/1.4818163
8. Catalysis by a Zn-porphyrin-based metal-organic framework: from theory to computational design. Sharani Roy, Christopher B. George, and Mark A. Ratner, J. Phys. Chem. C 116, 23494 (2012). DOI: 10.1021/jp308496g
7. Dynamical steering and electronic excitation in NO scattering from a gold surface. Neil Shenvi*, Sharani Roy*, and John C. Tully, Science 326, 829 (2009) (*these authors contributed equally to this work). DOI: 10.1126/science.1179240
6. Dynamics of open-shell species at metal surfaces. Sharani Roy, Neil Shenvi, and John C. Tully, J. Phys. Chem. C 113, 16311 (2009) (centennial feature article represented on cover of issue). DOI: 10.1021/jp811393w
5. Nonadiabatic dynamics at metal surfaces: independent-electron surface hopping. Neil Shenvi, Sharani Roy, and John C. Tully, J. Chem. Phys. 130, 174107 (2009). DOI: 10.1063/1.3125436 
4. Model Hamiltonian for the interaction of NO with the Au(111) surface. Sharani Roy, Neil Shenvi, and John C. Tully, J. Chem. Phys. 130, 174716 (2009). DOI: 10.1063/1.3122989
3. Accommodation of gases at rough surfaces. Natasa MatĂȘljevic, Jay M. Kerwin, Sharani Roy, Jordan R. Schmidt, and John C. Tully, J. Phys. Chem. C 113, 2360 (2009). DOI: 10.1021/jp8077634
2. Vibrational relaxation of NO on Au(111) via electron-hole pair generation. Neil Shenvi, Sharani Roy, Priya Parandekar, and John C. Tully, J. Chem. Phys. 125, 154703 (2006). DOI: 10.1063/1.2357740
1. Melting of 55-atom Morse Clusters. Pooja Shah, Sharani Roy, and Charusita Chakravarty, J. Chem. Phys. 118, 10671 (2003). DOI: 10.1063/1.1575194

News and events


August 25-29: Sharani makes a strong showing at the 258th ACS National Meeting & Exposition in San Diego with three talks: oxygen surface- and subsurface-adsoprtion on silver surfaces, molecular aziridination and redox-switching catalysis, and alkanol adsorption equilibria on a perovskite surface.
August 12-14: Rob gives a poster on alkanol adsorption equilibria on the SrTiO3(001) surface at the Penn Conference in Theoretical Chemistry in Philadelphia, Pennsylvania.
July 28-August 2: Sharani gives a poster on adsorption of oxygen on the surface and subsurface of silver, and Rob gives a poster on alkanol adsorption equilibria on the SrTiO3(001) surface at the Dynamics at Surfaces Gordon Research Conference in Newport, Rhode Island.
May 16-18: We host, along with the Vogiatzis and Hinde groups at UTK, the Southeastern Theoretical Chemistry Association meeting. Reid gives a poster on alkanol adsorption on a perovskite surface, Carson gives a poster on subsurface oxygen on silver, Sara gives a poster on aziridination catalysts, and Rob gives a poster on redox-switching modulation of polyethylene.
May 1: Sharani gives a talk on redox-switchable modulation of polyethylene microstructure at Lehigh University.
March 28: Sharani gives a talk on surface vs. subsurface adsorption of oxygen on silver surfaces at Loyola University Chicago.
March 25: After five years of excellent work, Sara defends her graduate dissertation. Congratulations, Sara!
April 22: After a year of hard work in the Roy Group, Trell defends his Honors thesis in chemistry. Congratulations, Trell!
February 15: Sharani gives a talk on redox-switchable modulation of polyethylene microstructure at The University of Tennessee, Chattanooga.


October 31-November 3: Sharani gives a talk on surface- and subsurface-oxygen adsorption on the (111) surface of silver at the 70th Southeastern Regional Meeting of the American Chemical Society in Augusta, Georgia.
October 21-26: The Roy Group is well represented at the American Vacuum Society 65th International Symposium & Exhibition in Long Beach, California. Sharani gives a talk on the adsorption of chiral molecules on chiral metal surfaces, Rob gives a talk on alkanol adsorption dynamics on a perovskite surface, and Sara gives a talk on surface- and subsurface-oxygen on Ag surfaces. Congratulations to Sara for winning the Graduate Research Award for her talk!
September 14: Sharani gives a talk on heterogeneous catalysis using computational methods at The University of the South in Sewanee, Tennessee.
August 19-23: Rob gives talks on alkanol adsorption on the SrTiO3(001) surface and limonene adsorption on chiral and achiral Pt surfaces, and Prof. David Jenkins gives a talk on collaborative work with the Roy Group at the 256th American Chemical Society Meeting & Exposition in Boston, Massachusetts.
July 22-27: Sharani gives a talk on subsurface oxygen at the Gordon Research Conference in Computational Chemistry in West Dover, Vermont.
Summer: Conner Masteran joins us from Salisbury University as a part of the Research Experiences for Undergraduates (REU) program at UTK.
May 18-19: Sara gives a talk on Ag-surface and -subsurface oxidation at the Southeastern Theoretical Chemistry Association Meeting at Louisiana State University.
April 19: As an award for her excellent poster at the UTK Department of Chemistry Board of Visitors presentation, Sara gives a talk on her work on subsurface oxygen on Ag as a part of the UTK Chemistry Department Seminar Series.
April 16-20: Undergraduate students Trell and Reid present their work in the Roy Group at the Exhibition of Undergraduate Research and Creative Achievement (EUReCA) at UTK. Congratulations to Trell on winning and Award of Excellences for his poster!
March 2-3: We meet prospective graduate students at the annual UTK Chemistry Research Open House (ROH)Click here to see our ROH poster. Thank you, Sara and Rob for your superb representation of the group at the event.
March 1: Rob is a judge at the 2018 UTK Women in STEM Symposium.
February 24: Sharani gives a talk on computational chemistry at UTK’s ‘Saturday Morning Physics’ seminar series
January 24: Sharani wins the NSF CAREER Award
January 10: Our collaborative work with Prof. David Jenkins on aziridination catalysis by chromium-tetracarbene catalyst is published in Chemical Communications.

Contact us

We have openings for undergraduate and graduate students in our group. To enquire about research opportunities, please write to Prof. Sharani Roy at

Sharani Roy, Ph.D.
Assistant Professor 
Department of Chemistry, University of Tennessee
1420 Circle Drive, Knoxville, TN 37996 (Map)
Phone: (865) 974-8825

Learn more about the Department of Chemistry at the University of Tennessee, Knoxville :