Theoretical Study of Catalytic Decomposition of Acetic Acid on MgO nanosurface
DC Perera, JW Hewage, N de Silva. (2015). " Theoretical study of catalytic decomposition of acetic acid on MgO nanosurface." Computational and theoretical Chemistry.1(1).
CV
Education
- B.Sc. Specialized Chemistry with Mathematics minor, University of Ruhuna, Matara, Sri Lanka, 2014 (GPA 3.2)
- Ph.D. in Chemistry, University of Maine, Orono, ME, 2022 (GPA 3.9), Advisor: Jayendran C. Rasaiah
Work experience
- Postdoctoral Fellow (2023-2024)
- Indiana University, Bloomington, IN
- Duties include: Studying and calculating the spin relaxation time and mechanism for molecular qubits
- Supervisor: Philip Shushkov
- Teaching Assistant (August 2022 – December 2022)
- University of Maine, Machias Machias, ME
- Duties include: General Chemistry undergraduate courses (CHY 101), Grading and discussion
- Supervisor: William Otto
- Teaching Assistant (January 2016 – May 2022)
- University of Maine Orono, ME
- Duties include: General Chemistry undergraduate courses (CHY 123 & CHY 124), Grading, Proctoring, and discussion
- Supervisor: Mitchell Bruce
- Teaching Assistant (2014 – 2015)
- University of Ruhuna Matara, Sri Lanka
- Duties include: Physical Chemistry, Inorganic Chemistry Organic Chemistry undergraduate courses
Research Interests
- DFT studies of small cluster systems
- H2 production from water splitting on ZnO and ZnO-Graphene Oxide nanoclusters.
- Dynamics of water splitting reaction on ZnO nanoclusters.
- Acetic acid decarboxylation reaction on MgO and Mg(OH)2 nanoclusters.
- Computational studies on Molecular Qubits in quantum computing
- Calculating spin relaxation time for molecular qubits using DFT.
- AIMD studies of metal cation interactions with glyphosate
- Metal cation/cationic mixtures interactions with glyphosate molecule using ab initio molecular dynamics.
Technical Skills
- Languages
- Python
- Fortran
- C/C++
- Packages
- Gaussian 09/16, Gauss view 05/06 and GaussSum
- NAMD and VMD
- Orca
- Quantum Espresso
- Gromacs
- CP2K
- Mathematica
- Matlab
- Platforms
- Unix/Linux
- Microsoft Windows
- LibreOffice
- Graphics
- Gnuplot
- Libraries
- Pandas
- NumPy
- Matplotlib
- Instruments
- Bomb Calorimeter
- UV-Vis spectrometer
- Flame photometer
Publications
Acetic acid and propionic acid decarboxylation on Mg(OH)2 nanoclusters: a density functional theory study
DC Perera, JW Hewage, JC Rasaiah. (2020). " Acetic acid and propionic acid decarboxylation on Mg(OH)2 nanoclusters: a density functional theory study." Journal of Materials Science.
Exchange Functionals and Basis Set Comparisons for Theoretical Studies of ZnO Nanoclusters - ChemRxiv
D Perera. (2021). " Exchange Functionals and Basis Set Comparisons for Theoretical Studies of ZnO Nonoclusters." Chemrxiv. 1(6).
Designing a Remote, Synchronous, Hands-On General Chemistry Lab Course
Mitchell RM Bruce, Alice E Bruce, Sarah E Bernard, Andrew N Bergeron, Ahmad AL Ahmad, Timothy A Bruce, Duwage C Perera, Shyam Pokhrel, Sfoog Saleh, Anna Tyrina, Sudheera Yaparatne. (2021). " Designing a Remote, Synchronous, Hands-On General Chemistry Lab Course." Journal of Chemical Education.1(5)
Theoretical Study of the stability, structure, and optical spectra of small silver Clusters and their formation using density functional Theory
M Farshad, DC Perera, JC Rasaiah. (2021). " Theoretical study of the stability, structure, and optical spectra of small silver clusters and their formation using density functional theory3." Physical Chemistry Chemical Physics.1(4)
Exchange Functionals and Basis Sets for Density Functional Theory Studies of Water Splitting on Selected ZnO Nanocluster Catalysts
DC Perera, JC Rasaiah. (2022). "Exchange Functionals and Basis Sets for Density Functional Theory Studies of Water Splitting on Selected ZnO Nanocluster Catalysts." ACS omega. 1(3).
Computational study of H2O adsorption and hydrolysis on (ZnO)3 nanoclusters deposited on graphene and graphene oxides - ChemRxiv
D Perera, J Rasaiah. (2022). " Computational study of H2O adsorption and hydrolysis on (ZnO)3 nanoclusters deposited on graphene and graphene oxides." Chemrxiv. 1(7).
Computational Study of H2O Adsorption, Hydrolysis, and Water Splitting on (ZnO)3 Nanoclusters Deposited on Graphene and Graphene Oxides
Computational Study of H2O Adsorption, Hydrolysis, and Water Splitting on (ZnO)3 Nanoclusters Deposited on Graphene and Graphene Oxides Duwage C. Perera and Jayendran C. Rasaiah ACS Omega 2023 8 (35), 32185-32203 DOI: 10.1021/acsomega.3c04882
Talks
Ab initio studies of Magnesium Hydroxide Nanoparticles as potential catalysts for thermal decomposition of Acetic Acid
Conference at ACS - NERM, Binghamton, NY
Quantum Mechanical Studies of Catalytic effects on water splitting on the ZnO clusters
Conference at ACTC (American Conference on Theoretical Chemistry), Boston, MA
Quantum Mechanical Studies of Catalytic effects on water splitting on ZnO clusters
Conference at CRYSTAL Workshop, Minneapolis, MN
Ab initio calculations of catalytic water splitting with ZnO catalyst
Conference at GRS & GRC Meeting, Holderness, NH
Theoretical study of the thermal decomposition of acetic acid on Mg(OH)2 nano surface using DFT
Conference at ACS National Meeting, Boston, MA
Density Functional Theory Study of Water Splitting on ZnO Catalyst Adsorbed on Graphene Oxide
Conference at APS March meeting, Boston, MA
Theoretical study and design of a catalytic reaction using density functional theory: Acetic acid decarboxylation in the gas phase and on Mg(OH)2 nanosurfaces
Conference at The University of Maine Student Symposium, Orono, ME
The Effect of Graphene Oxide in Adsorption of Water on ZnO Clusters: A DFT Study
Conference at LatinXChem Twitter Conference, LatinXChem, Virtual
Density Functional Theory Study of the Effect of Graphene Oxide (GO) on the Hydrolysis Reaction of ZnO Nanoclusters with Water
Conference at Webinar on nanotechnology, iNano 2020, Phronesis LLC, Virtual
A Density Functional Study of Water Splitting Reaction Pathway on ZnO Nanoclusters
(Oral, Invited) at Saint Anselm College, Manchester, NH
Exchange Functionals and Basis Sets for Density Functional Theory Study of ZnO Nanoclusters in Photocatalytic Reactions (Oral)
conference at The University of Maine Student Symposium, University of Maine, Orono, ME
Reaction pathways for the hydrolysis of (ZnO)3 nanoclusters on graphene oxide as a key step for water splitting reaction– A DFT study
Conference at ACS National Meeting, Atlanta, GA
Effect of Graphene Oxide on the photocatalytic properties of ZnO nanoclusters: A Theoretical Study
Conference at ACS-NERM, Rochester, NY
Teaching
Service and leadership
- Elsevier Reviewer (2023-Present)
- Leadership Team member in the Postdoctoral Association at Indiana University, Bloomington, IN (2023)
- Certified Publons Academy Peer Reviewer (Completed the Peer Reviewed Course on 01 June 2021)
- Executive Committee Member in Forum on Outreach and Engage in Public (FOEP), American Physical Society (APS), (2020 – 2021)
- Executive Committee Member in Forum on Graduate Student Affairs (FGSA), American Physical Society (APS), (2019 – 2021)
- Member of Covid Research and Resources Group (CRRG), American Physical Society (APS), (2020)
- Treasure of Graduate Student Government (GSG), University of Maine, (2019 – 2021)
- Senator of Graduate Student Government (GSG), University of Maine, (2017 – 2019)
Awards
- The Outstanding Teaching Assistant in General Chemistry Award (2018-2019 Academic year), University of Maine Orono, ME
- Won third place in the 3MT (3 Minute Thesis) competition (March 25, 2018), University of Maine Orono, ME
- Wiley Outstanding Poster Award (July 2017), Minnesota Workshop on ab initio modeling in Solid State Chemistry with CRYSTAL Minnesota, MN
- National Research Council (NRC) merit award (December 2017), For scientific publication for Computational and theoretical chemistry 2015, Vol 1064, pp 1-6 Sri Lanka
Workshops and Summer schools
- Telluride School of Theoretical Chemistry, Telluride, CO (July 29 – August 03, 2019)
- GERA Energy workshop, March meeting APS, Boston, MA (March 03, 2019)
- CITL teaching pilot 5 months program, University of Maine, Orono, ME (January - May 2019)
- MolSSI Software Summer School, Virginia Tech, Blacksburg, VA (July-August 2017)
- The Minnesota Workshop on ab initio modeling in Solid State Chemistry, Minnesota, MN (July 2017)
- ES-2017, Electronic Structure Workshop, Princeton, NJ (June 2017)
Grants
- GERA workshop travel grant, March meeting APS Boston, MA (2019)
- Graduate Student Government (GSG) travel grant in the spring cycle, University of Maine Orono, ME (2019)
Membership
- American Chemical Society (ACS), (2016 – Present)
- American Physics Society (APS), (2018 - Present)
- Forum on Graduate Student Affairs (FGSA APS), (2018 - 2022)
- University of Maine Graduate Student Government (GSG), (2016 - 2022)
- University of Maine Women in Academia, (2017 - 2022)
- University of Maine Association for Computing Machinery-Women, (ACM-W) student chapter, (2017 - 2022)
- Golden Key honor society member, (2019 - Present)