Technion — Israel Institute of Technology Department of Chemical Engineering, Technion — Israel Institute of Technology Dana Research Group
Dana Research GroupAutonomous Predictive Chemical Kinetics
The Kinetics and Chemical Technology Laboratory
Wolfson Department of Chemical Engineering · Technion — IIT

Publications

44 peer-reviewed papers spanning predictive kinetics, ammonia and nitrogen-based fuels, automated mechanism generation, and the software that powers them. Filter by topic below.

2026
Graphical abstract: Learning rates: predicting rate coefficients for hydrogen abstraction reactions
C. Pieters, A. Grinberg Dana
Learning rates: predicting rate coefficients for hydrogen abstraction reactions
Digital Discovery 2026
KineticsDatabaseNeural NetworksResonanceTS Search
Graphical abstract: Automated Reaction Transition State Search for Bimolecular Liquid-Phase Reactions Using Internal Coordinates: A Test Case for Neutral Hydrolysis
L. Fahoum, A. Grinberg Dana
Automated Reaction Transition State Search for Bimolecular Liquid-Phase Reactions Using Internal Coordinates: A Test Case for Neutral Hydrolysis★ Selected
Digital Discovery 2026, 5, 1372–1387
TS SearchARCKinetics
Graphical abstract: Detailed Kinetic Model for Combustion of NH3/H2 Blends
Y-C. Kao, A.C. Doner, T.T. Pekkanen, C. Cao, S. Shin, A. Grinberg Dana, Y.P. Li, W.H. Green
Detailed Kinetic Model for Combustion of NH3/H2 Blends
Phys. Chem. Chem. Phys. 2026, 28, 6411–6424
ModelingAmmoniaRMGKinetics
Graphical abstract: Predictive Chemical Kinetic Modeling: Where We Succeed, Where We Struggle, and What Comes Next
A. Grinberg Dana, K.M. Van Geem, C. Cavallotti, W.H. Green
Predictive Chemical Kinetic Modeling: Where We Succeed, Where We Struggle, and What Comes Next★ Selected
ACS Engineering Au 2026, 6(1), 1–19
ModelingPerspectiveKineticsCatalysisAgentic AI
Graphical abstract: The Agentic Age of Predictive Chemical Kinetics
A. Grinberg Dana
The Agentic Age of Predictive Chemical Kinetics★ Selected
Chemical Science 2026, 17, 27–35
ModelingAgentic AIPerspectiveRMGARCDatabaseKinetics
Graphical abstract: Using RMG Out-of-The-Box for Formic Acid Pyrolysis and Oxidation
J. Wu, A. Grinberg Dana
Using RMG Out-of-The-Box for Formic Acid Pyrolysis and Oxidation
ACS Omega 2026, 11(4), 6371–6381
ModelingRMG
Graphical abstract: Predictive Chemical Kinetic Modeling of CO2 Conversion via Pt-Catalyzed Dry Methane Reforming
E. Ritov, A. Grinberg Dana
Predictive Chemical Kinetic Modeling of CO2 Conversion via Pt-Catalyzed Dry Methane Reforming
Next Chemical Engineering 2026, 2, 1000035
ModelingCatalysis
2025
Graphical abstract: Overlooked Hydroperoxyl Radical Reactions in Ammonia Oxidation Under Combustion Conditions
K. Kaplan, M. Keslin, A. Grinberg Dana
Overlooked Hydroperoxyl Radical Reactions in Ammonia Oxidation Under Combustion Conditions
Phys. Chem. Chem. Phys. 2025, 27, 14924–14935
AmmoniaRMGARCKinetics
Graphical abstract: Pressure-Dependent Kinetic Analysis of the N2H3 Potential Energy Surface
M. Keslin, K. Kaplan, A. Grinberg Dana
Pressure-Dependent Kinetic Analysis of the N2H3 Potential Energy Surface
Phys. Chem. Chem. Phys. 2025, 27, 2680–2691
AmmoniaHydrazinePDepKinetics
2024
Graphical abstract: Thermodynamic and Chemical Kinetic Parameters in Ammonia Oxidation: A Comparison of Recent Studies and Parameter Recommendations
A. Grinberg Dana, K. Kaplan, M. Keslin, C. Cao, W.H. Green
Thermodynamic and Chemical Kinetic Parameters in Ammonia Oxidation: A Comparison of Recent Studies and Parameter Recommendations★ Selected
Energy & Fuels 2024, 38(22), 22482–22500
AmmoniaThermodynamicsKinetics
Graphical abstract: Understanding degradation of capacitive deionization cells: Full-cell simulations with anode corrosion
A. Balaji-Wright, J. Wu, A.N. Shocron, A. Grinberg Dana, M. Suss, A. Mania
Understanding degradation of capacitive deionization cells: Full-cell simulations with anode corrosion
Desalination 2024, 587, 117624
Fuel Cells
Graphical abstract: Rational Design and Fabrication of Block Copolymer Templated Hafnium Oxide Nanostructures
R. Cai, I. Weisbord, S. Caspi, L. Naamat, L. Kornblum, A. Grinberg Dana, T. Segal-Peretz
Rational Design and Fabrication of Block Copolymer Templated Hafnium Oxide Nanostructures
Chem. Mater. 2024, 36(3), 1591–1601
Nanostructures
Graphical abstract: Biodegradable, Biocompatible, and Implantable Multifunctional Sensing Platform for Cardiac Monitoring
R. Omar, W. Saliba, M. Khatib, Y. Zheng, C. Pieters, H. Oved, E. Silberman, O. Zohar, Z. Hu, V. Kloper, Y.Y. Broza, T. Dvir, A. Grinberg Dana, Y. Wang, H. Haick
Biodegradable, Biocompatible, and Implantable Multifunctional Sensing Platform for Cardiac Monitoring
ACS Sens. 2024, 9(1), 126–138
SensorsNeural Networks
Graphical abstract: Towards Accurate Quantum Mechanical Thermochemistry: (1) Extensible Implementation and Comparison of Bond Additivity Corrections and Isodesmic Reactions
H. Wu, A.M. Payne, H.-W. Pang, A. Menon, C.A. Grambow, D.S. Ranasinghe, X. Dong, A. Grinberg Dana, W.H. Green
Towards Accurate Quantum Mechanical Thermochemistry: (1) Extensible Implementation and Comparison of Bond Additivity Corrections and Isodesmic Reactions★ Selected
J. Phys. Chem. A 2024, 128(21), 4335–4352
ThermodynamicsRMGStatmech
2023
Graphical abstract: A workflow for automatic generation and efficient refinement of individual pressure-dependent networks
M.S. Johnson, A. Grinberg Dana, W.H. Green
A workflow for automatic generation and efficient refinement of individual pressure-dependent networks
Combustion and Flame 2023, 257(1), 112516
PDepArkane
Graphical abstract: Automated Reaction Kinetics and Network Exploration (Arkane): A Statistical Mechanics, Thermodynamics, Transition State Theory, and Master Equation Software
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
Automated Reaction Kinetics and Network Exploration (Arkane): A Statistical Mechanics, Thermodynamics, Transition State Theory, and Master Equation Software★ Selected
International Journal of Chemical Kinetics 2023, 55(6), 300–323
StatmechThermodynamicsPDepArkaneKineticsRMGSoftware Description
2022
Graphical abstract: The RMG Database for Chemical Property Prediction
M.S. Johnson, X. Dong, A. Grinberg Dana, Y. Chung, D. Farina Jr., R.J. Gillis, M. Liu, N.W. Yee, K. Blondal, E. Mazeau, C.A. Grambow, A.M. Payne, K.A. Spiekermann, H.-W. Pang, C.F. Goldsmith, R.H. West, W.H. Green
The RMG Database for Chemical Property Prediction
J. Chem. Inf. Model. 2022, 62(20), 4906–4915
ModelingDatabaseRMGKineticsThermodynamicsSoftware Description
Graphical abstract: Non-physical species in chemical kinetic models: A case study of diazenyl hydroxy and diazenyl peroxide
N. Mitnik, S. Haba, A. Grinberg Dana
Non-physical species in chemical kinetic models: A case study of diazenyl hydroxy and diazenyl peroxide★ Selected
ChemPhysChem 2022, 23(23), e202200373
Non-Physical SpeciesARCModeling
Graphical abstract: Kinetic Modeling of API Oxidation: (2) Imipramine Stress Testing
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
Drug DegradationKineticsRMG
Graphical abstract: Editorial for the special issue on ammonia as a fuel solution for future decarbonized energy systems
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
AmmoniaEditorial
Graphical abstract: On the Use of Ammonia as a Fuel – A Perspective
O. Herbinet, P. Bartocci, A. Grinberg Dana
On the Use of Ammonia as a Fuel – A Perspective
Fuel Communications 2022, 11, 100064
AmmoniaPerspective
Graphical abstract: Numerical modelling of ammonia-coal co-firing in a pilot-scale fluidized bed reactor: Influence of ammonia addition for emissions control
J.S. Cardoso, V. Silva, D. Eusebio, L.A.C. Tarelho, M.J. Hall, A. Grinberg Dana
Numerical modelling of ammonia-coal co-firing in a pilot-scale fluidized bed reactor: Influence of ammonia addition for emissions control
Energy Conversion and Management 2022, 254(15), 115226
AmmoniaModelingKinetics
2021
Graphical abstract: Kinetic Modeling of API Oxidation: 1. The AIBN/H2O/CH3OH Radical “Soup”
A. Grinberg Dana, H. Wu, 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: 1. The AIBN/H2O/CH3OH Radical “Soup”
Molecular Pharmaceutics 2021, 18(8), 3037–3049
Drug DegradationKineticsRMG
Graphical abstract: Reaction Mechanism Generator v3.0: Advances in Automatic Mechanism Generation
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★ Selected
Journal of Chemical Information and Modeling 2021, 61(6), 2686–2696
ModelingRMGKineticsCatalysisSoftware Description
2020
Graphical abstract: Progress and Prospective of Nitrogen-Based Alternative Fuels
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
AmmoniaReviewNitrogen-Based FuelsKinetics
2019
Graphical abstract: Automated Chemical Resonance Generation and Structure Filtration for Kinetic Modeling
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
ResonanceRMG
Graphical abstract: Large Intermediates in Hydrazine Decomposition: A Theoretical Study of the N3H5 and N4H6 Potential Energy Surfaces
A. Grinberg Dana, K.B. Moore, A.W. Jasper, W.H. Green
Large Intermediates in Hydrazine Decomposition: A Theoretical Study of the N3H5 and N4H6 Potential Energy Surfaces
The Journal of Physical Chemistry A 2019, 123(22), 4679–4692
HydrazineAmmoniaPDep
2018
Graphical abstract: Experimental and modeling study of the mutual oxidation of n-pentane and nitrogen dioxide at low and high temperatures in a jet stirred reactor
H. Zhao, A. Grinberg Dana, Z. Zhang, W.H. Green, Y. Ju
Experimental and modeling study of the mutual oxidation of n-pentane and nitrogen dioxide at low and high temperatures in a jet stirred reactor
Energy 2018, 165(B), 727–738
ModelingRMG
Graphical abstract: Automated Reaction Mechanism Generation Including Nitrogen as a Heteroatom
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
ModelingRMGKinetics
Graphical abstract: Automatic generation of reduced chemical mechanisms of liquid aviation fuels for application in combustion dynamics computations
A. Naor, D. Michaels, A. Grinberg Dana
Automatic generation of reduced chemical mechanisms of liquid aviation fuels for application in combustion dynamics computations
56th AIAA Aerospace Sciences Meeting, AIAA SciTech Forum (AIAA 2018-0138) 2018
ModelingRMG
2017
Graphical abstract: Automated Generation of Chemical Mechanisms for Predicting Extinction Strain Rates with Applications in Flame Stabilization and Combustion Instabilities
A. Grinberg Dana, S. Gudiyella, W.H. Green, S.J. Shanbhogue, D. Michaels, N.W. Chakroun, A. Ghoniem
Automated Generation of Chemical Mechanisms for Predicting Extinction Strain Rates with Applications in Flame Stabilization and Combustion Instabilities
55th AIAA Aerospace Sciences Meeting, AIAA SciTech Forum (AIAA 2017–0835) 2017
ModelingExtinction Strain RateRMG
2016
Graphical abstract: High-Temperature Corrosion of Stainless Steels and Ni Alloys During Combustion of Urea–Ammonium Nitrate (UAN) Fuel
M. Starostin, A. Grinberg Dana, O. Dinner, G.E. Shter, G.S. Grader
High-Temperature Corrosion of Stainless Steels and Ni Alloys During Combustion of Urea–Ammonium Nitrate (UAN) Fuel
Oxidation of Metals 2016, 87(1-2), 39–56
CorrosionNitrogen-Based Fuels
Graphical abstract: Flow reactor combustion of aqueous urea ammonium nitrate fuel
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
Nitrogen-Based FuelsPFR
Graphical abstract: Nitrogen-based fuels: A power to fuel to power analysis
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, 8798–8805
Highlighted in ChemInform 2016, 47(38)
Nitrogen-Based FuelsAmmonia
Graphical abstract: Combustion simulations of aqueous ammonium nitrate monofuel at high pressures
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
Nitrogen-Based FuelsModeling
Graphical abstract: Nitrogen-based alternative fuel: Progress and future prospects
A. Grinberg Dana, G.E. Shter, G.S. Grader
Nitrogen-based alternative fuel: Progress and future prospects
Energy Technology 2016, 4(1), 7–18
Nitrogen-Based FuelsReview
2015
Graphical abstract: Nitrogen-based alternative fuel: Safety considerations
A. Grinberg Dana, G.E. Shter, G.S. Grader
Nitrogen-based alternative fuel: Safety considerations
Energy Technology 2015, 3(9), 976–981
Nitrogen-Based Fuels
Graphical abstract: Pressure effect on the combustion of aqueous urea ammonium nitrate alternative fuel
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
Nitrogen-Based Fuels
Graphical abstract: Validation of an aqueous UAN alternative fuel combustion mechanism
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
Nitrogen-Based Fuels
Graphical abstract: Nitrogen-based alternative fuel for sustainable chemical hydrogen storage
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
Nitrogen-Based Fuels
Graphical abstract: Nitrogen-based alternative fuel
A. Grinberg Dana, G.E. Shter, G.S. Grader
Nitrogen-based alternative fuel
The Israeli Institute for Energy and the Environment 2015
In Hebrew
Nitrogen-Based Fuels
2014
Graphical abstract: Metal corrosion screening in a nitrogen-based fuel at high temperature and pressure
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
CorrosionNitrogen-Based Fuels
Graphical abstract: Thermal analysis of aqueous urea ammonium nitrate alternative fuel
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
Nitrogen-Based Fuels
Graphical abstract: Nitrogen-based alternative fuel: an environmentally friendly combustion approach
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
Nitrogen-Based Fuels