Dana Research Group
Fundamental and Applied Chemical Kinetics
Closed-loop platforms that drive chemical discovery
through automated hypothesis generation,
refinement, validation, and revision
We focus on a central problem in chemistry and engineering:
How to quantitatively predict the reactivity of chemical systems?
RESEARCH DIRECTIONS
THEORY
Computing accurate properties of chemical species considering conjugated internal rotations
3D reaction transition states searches
Automating chemical kinetic model refinement and revision based on quantum-chemical computations
ENGINEERING
Developing computational and experimental approaches to accelerate R&D in the chemical sciences
Enabling autonomous discovery: closed-loop platforms combining software and hardware to drive the discovery of processes through automated hypothesis generation, refinement, validation, and revision
APPLICATIONS
Shelf life predictions of pharmaceuticals
Designing robust fuel cell membranes
Understanding combustion of alternative fuels such as ammonia and bio-fuels
Developing advanced areal and space propulsion fuels
MEET THE TEAM
Asst. Prof. Alon Grinberg Dana
Alon has a BSc in Biochemical Engineering ('10)
and a PhD in Energy Engineering ('15), both from the Technion.
He was a Postdoctoral Researcher at MIT ('15-'20),
and opened his Technion group in 2020.
He is a recipient of The MolSSI Software Fellowship
and The Mortimer B. Zuckerman Scholarship in STEM Leadership.
Graduate Students
Calvin Pieters
(PhD)
Joined the group in November 2022. His research focuses on combining modeling and experimental approaches.
José María Velasco
(MSc)
Joined the group in April 2021. His research focuses on automated modeling of ammonia combustion.
Nelly Mitnik
(MSc)
Joined the group in September 2021. Her research focuses on automated chemical model revision.
Kfir Kaplan
(MSc)
Joined the group in December 2020. His research focuses on efficient partition function computations for complex chemical systems.
Lilach Naamat (MSc)
Joined the group in October 2022. Her research focuses on optimizing the building blocks of anionic exchange membranes for fuel cells.
Michal Keslin (MSc)
Joined the group in March 2021. Her research focuses on modelling satellite in-orbit thruster engine fuel oxidation and jet fuel pyrolysis.
Undergraduate Students
Tom Dvir
Joined the group in October 2022. His research focuses on automating chemical reaction transition state searches.
Oran Zucker
Joined the group in October 2022. His research focuses on modelling satellite in-orbit thruster engine fuel oxidation.
Romi Cohen
Joined the group in October 2022. Her research focuses on 3D atom mapping.
Gali Bar-Shalom
Joined the group in October 2022. Her research focuses on modelling scram jet fuel thermolysis.
Dafna Kerpner
Joined the group in October 2022. Her research focuses on modelling scram jet fuel thermolysis.
Nadav Deutsch
Joined the group in March 2022. His research focuses on automating chemical reaction transition state searches.
SOFTWARE
We also disseminate our work through high-quality open-source software packages that our group develops and maintains
ARC: THE AUTOMATED RATE CALCULATOR
A tool for automating electronic structure calculation and attaining thermo-kinetic data relevant for chemical kinetic modelling.
T3: THE TANDOM TOOL
The Tandom Tool (T3) is a software package that performs automated kinetic model generation and refinement.
TCKDB: THEORETICAL CHEMICAL KINETICS DATABSE
Supports the international chemical kinetics community by addressing a necessity to standardize data and make it conveniently available for all.
AVAILABLE POSITIONS
Join us to develop together a new platform technology and get invaluable experience and skill in advanced computation tools. Fee free to contact Alon to inquire about specific current open projects.
We are committed to creating a diverse environment and provide equal opportunity for all.
LAB MANAGER
Running the wet lab, leading research projects and conducting independent research. Supporting students, writing scientific papers, protocols, and reports.
Requirements:
- MSc/PhD in Chemical Engineering or a related field
- Excellent English and Hebrew oral & written proficiency
- Experience in experimental lab work
- Excellent Management and organization skills
- Excellent interpersonal relations
Advantageous background:
Chemical kinetics, Reactor engineering, Heterogeneous catalysis
GRADUATE STUDENTS
We are looking for excellent Graduate Students
(for MSc and PhD tracks) to lead exciting research projects.
Candidates should have:
- A BSc in Engineering or Physical Sciences
- A working style that demonstrates initiative
- Willingness to take on considerable individual responsibility
- The ability to work effectively in a teaming environment
Candidates should submit a CV, a brief statement of research interests, a letter of intent and a copy of their transcripts.
POSTDOCS
Interested postdocs with experience in chemical kinetics and/or computational chemistry are invite to submit a CV, a brief statement of research interests, a letter of intent, and selected relevant publications.
UNDERGRADUATES
Undergraduate students from the Technion looking for research opportunities (for credit) are welcome to contact us.
This is an excellent opportunity to intimately familiarize yourself with a team before becoming a Graduate Student in our group.
MEDIA – GENERAL
MEDIA – TECHNICAL
PUBLICATIONS
2023
A. Grinberg Dana, M.S. Johnson, J.W. Allen, S. Sharma, S. Raman, M. Liu, C.W. Gao, C.A. Grambow, M.J. Goldman, D.S. Ranasinghe, R.J. Gillis, A.M. Payne, Y.-P Li, E.E. Dames, Z.J. Buras, N.M. Vandewiele, N.W. Yee, S.S. Merchant, B. Buesser, C.A. Class, C.F. Goldsmith, R.H. West, W.H. Green,
International Journal of Chemical Kinetics 2023, 55(6), 300-323
2022
Matthew S. Johnson, Alon Grinberg Dana, William H. Green,
Combustion and Flame 2022, 112516
Matthew S. Johnson, Xiaorui Dong, Alon Grinberg Dana, Yunsie Chung, David Farina, Jr., Ryan J. Gillis, Mengjie Liu, Nathan W. Yee, Katrin Blondal, Emily Mazeau, Colin A. Grambow, A. Mark Payne, Kevin A. Spiekermann, Hao-Wei Pang, C. Franklin Goldsmith, Richard H. West, William H. Green,
The RMG Database for Chemical Property Prediction,
Chemical Information 2022, 62(20), 4906–4915
N. Mitnik, S. Haba, A. Grinberg Dana,
ChemPhysChem 2022, e202200373
H. Wu, A. Grinberg Dana, D.S. Ranasinghe, F.C. Pickard, G.P.F. Wood, T. Zelesky, G.W. Sluggett, J. Mustakis, W.H. Green,
Kinetic Modeling of API Oxidation: (2) Imipramine Stress Testing,
Molecular Pharmaceutics 2022, 19(5), 1526–1539
A. Grinberg Dana, O. Herbinet,
Editorial for the special issue on ammonia as a fuel solution for future decarbonized energy systems,
Fuel Communications 2022, 11, 100067
O. Herbinet, P. Bartocci, A. Grinberg Dana,
On the Use of Ammonia as a Fuel – A Perspective,
Fuel Communications 2022, 11, 100064
J.S. Cardoso, V. Silva, D. Eusebio, L.A.C. Tarelho, M.J. Hall, A. Grinberg Dana,
Energy Conversion and Management 2022, 254(15), 115226
2021
A. Grinberg Dana, H. Wu, D.S. Ranasinghe, F.C. Pickard, G.P.F. Wood, T. Zelesky, G.W. Slugget, J. Mustakis, W.H. Green,
Kinetic Modeling of API Oxidation: 1. The AIBN/H2O/CH3OH Radical “Soup”,
Molecular Pharmaceutics 2021, 18(8), 3037–3049
M. Liu, A. Grinberg Dana, M.S. Johnson, M.J. Goldman, A. Jocher, A.M. Payne, C.A. Grambow, K. Han, N.W. Yee, E.J. Mazeau, K. Blondal, R.H. West, C.F. Goldsmith, W.H. Green,
Reaction Mechanism Generator v3.0: Advances in Automatic Mechanism Generation,
Journal of Chemical Information and Modeling 2021, 61(6), 2686–2696
2020
O. Elishav, B. Mosevitzky Lis, E.M. Miller, D.J. Arent, A. Valera-Medina,
A. Grinberg Dana, G.E. Shter, G.S. Grader,
Progress and Prospective of Nitrogen-Based Alternative Fuels,
Chemical Reviews 2020, 120(12), 5352–5436
2019
A. Grinberg Dana, M. Liu, W.H. Green,
Automated Chemical Resonance Generation and Structure Filtration for Kinetic Modeling,
International Journal of Chemical Kinetics 2019, 51(10), 760–776
A. Grinberg Dana, K.B. Moore, A.W. Jasper, W.H. Green,
The Journal of Physical Chemistry A 2019, 123(22), 4679–4692
2018
H. Zhao, A. Grinberg Dana, Z. Zhang, W.H. Green, Y. Ju,
Energy 2018, 165(B), 727–738
A. Grinberg Dana, B. Buesser, S.S. Merchant, W.H. Green,
Automated Reaction Mechanism Generation Including Nitrogen as a Heteroatom,
International Journal of Chemical Kinetics 2018, 50(4), 243–258
A. Naor, D. Michaels, A. Grinberg Dana,
56th AIAA Aerospace Sciences Meeting, AIAA SciTech Forum, (AIAA 2018-0138) 2018
2017
A. Grinberg Dana, S. Gudiyella, W.H. Green, S.J. Shanbhogue, D. Michaels, N.W. Chakroun, A. Ghoniem,
55th AIAA Aerospace Sciences Meeting, AIAA SciTech Forum, (AIAA 2017–0835) 2017
2016
M. Starostin, A. Grinberg Dana, O. Dinner, G.E. Shter, G.S. Grader,
Oxidation of Metals 2016, 87(1-2), 39–56
A. Grinberg Dana, B. Mosevitzky, G. Tvil, M. Epstein, G.E. Shter, G.S. Grader,
Flow reactor combustion of aqueous urea ammonium nitrate fuel,
Energy & Fuels 2016, 30, 2474–2477
A. Grinberg Dana, O. Elishav, A. Bardow, G.E. Shter, G.S. Grader,
Nitrogen-based fuels: A power to fuel to power analysis,
Angewandte Chemie 2016, 55, 8798–88058
Highlighted in: ChemInform 2016, 47(38)
B. Mosevitzky, A. Grinberg Dana, G.E. Shter, G.S. Grader,
Combustion simulations of aqueous ammonium nitrate monofuel at high pressures,
Combustion and Flame 2016, 166, 295–306
A. Grinberg Dana, G.E. Shter, G.S. Grader,
Nitrogen-based alternative fuel: Progress and future prospects,
Energy Technology 2016, 4(1), 7–18
2015
A. Grinberg Dana, G.E. Shter, G.S. Grader,
Nitrogen-based alternative fuel: Safety considerations,
Energy Technology 2015, 3(9), 976–981
A. Grinberg Dana, G. Tvil, L. Winter, G.E. Shter, G.S. Grader,
Pressure effect on the combustion of aqueous urea ammonium nitrate alternative fuel,
Fuel 2015, 159, 500–507
B. Mosevitzky, A. Grinberg Dana, G.E. Shter, G.S. Grader,
Validation of an aqueous UAN alternative fuel combustion mechanism,
7th European Combustion Meeting 2015
A. Grinberg Dana, O. Elishav, G.E. Shter, G.S. Grader,
Nitrogen-based alternative fuel for sustainable chemical hydrogen storage,
Ecology and the Environment 2015 (In Hebrew)
A. Grinberg Dana, G.E. Shter, G.S. Grader,
Nitrogen-based alternative fuel,
The Israeli Institute for Energy and the Environment 2015
(In Hebrew)
2014
A. Grinberg Dana, M. Starostin, G.E. Shter, A. Buk, O. Dinner, G.S. Grader,
Metal corrosion screening in a nitrogen-based fuel at high temperature and pressure,
Oxidation of Metals 2014, 82(5-6), 491–508
A. Grinberg Dana, G.E. Shter, G.S. Grader,
Thermal analysis of aqueous urea ammonium nitrate alternative fuel,
RSC Advances 2014, 4(66), 34836–34848
A. Grinberg Dana, G.E. Shter, G.S. Grader,
Nitrogen-based alternative fuel: an environmentally friendly combustion approach,
RSC Advances 2014, 4(20), 10051–10059