Building large microkinetic models with first-principles׳ accuracy at reduced computational cost

The Brønsted–Evans–Polanyi relation and the volcano curve in heterogeneous catalysis

Bligaard, T., Nørskov, J. K., Dahl, S., Matthiesen, J., Christensen, C. H., & Sehested, J. (2004) · Journal of Catalysis · doi:10.1016/j.jcat.2004.02.034 · Cited by 1,728 · see citing works

Scaling Properties of Adsorption Energies for Hydrogen-Containing Molecules on Transition-Metal Surfaces

Abild-Pedersen, F., Greeley, J., Studt, F., Rossmeisl, J., Munter, T. R., Moses, P. G., Skúlason, E., Bligaard, T., & Nørskov, J. K. (2007) · Physical Review Letters · doi:10.1103/physrevlett.99.016105 · Cited by 1,678 · see citing works

Additivity rules for the estimation of thermochemical properties

Benson, S. W., Cruickshank, F. R., Golden, D. M., Haugen, G. R., O’Neal, H. E., RODGERS, A. S., Shaw, R., & Walsh, R. (1969) · Chemical Reviews · doi:10.1021/cr60259a002 · Cited by 1,433 · see citing works

Third millenium ideal gas and condensed phase thermochemical database for combustion (with update from active thermochemical tables).

Burcat, A., Ruščić, B., & Chemistry (2005) · doi:10.2172/925269 · Cited by 839 · see citing works

Additivity Rules for the Estimation of Molecular Properties. Thermodynamic Properties

Benson, S. W., & Buss, J. H. (1958) · The Journal of Chemical Physics · doi:10.1063/1.1744539 · Cited by 787 · see citing works

The Microkinetics of heterogeneous catalysis

Dumesic, J. A. (1993) · American Chemical Society eBooks · Cited by 668 · see citing works

Identification of General Linear Relationships between Activation Energies and Enthalpy Changes for Dissociation Reactions at Surfaces

Michaelides, A., Liu, Z., Zhang, C., Alavi, A., King, D. A., & Hu, P. (2003) · Journal of the American Chemical Society · doi:10.1021/ja027366r · Cited by 647 · see citing works

Estimation of heats of formation of organic compounds by additivity methods

Cohen, N., & Benson, S. W. (1993) · Chemical Reviews · doi:10.1021/cr00023a005 · Cited by 612 · see citing works

Degree of Rate Control: How Much the Energies of Intermediates and Transition States Control Rates

Stegelmann, C., Andreasen, A., & Campbell, C. T. (2009) · Journal of the American Chemical Society · doi:10.1021/ja9000097 · Cited by 584 · see citing works

Electronic Factors Governing Ethylene Hydrogenation and Dehydrogenation Activity of Pseudomorphic PdML/Re(0001), PdML/Ru(0001), Pd(111), and PdML/Au(111) Surfaces

Pallassana, V., & Neurock, M. (2000) · Journal of Catalysis · doi:10.1006/jcat.1999.2724 · Cited by 402 · see citing works

A review of multiscale modeling of metal-catalyzed reactions: Mechanism development for complexity and emergent behavior

Salciccioli, M., Stamatakis, M., Caratzoulas, S., & Vlachos, D. G. (2011) · Chemical Engineering Science · doi:10.1016/j.ces.2011.05.050 · Cited by 367 · see citing works

Scaling Relationships for Adsorption Energies on Transition Metal Oxide, Sulfide, and Nitride Surfaces

Fernández, E. M., Moses, P. G., Toftelund, A., Hansen, H. A., Martínez, J. I., Abild‐Pedersen, F., Kleis, J., Hinnemann, B., Rossmeisl, J., Bligaard, T., et al. (2008) · Angewandte Chemie International Edition · doi:10.1002/anie.200705739 · Cited by 363 · see citing works

DFT studies for cleavage of C$z.sbnd;C and C$z.sbnd;O bonds in surface species derived from ethanol on Pt(111)

ALCALA, R. (2003) · Journal of Catalysis · doi:10.1016/s0021-9517(03)00090-3 · Cited by 317 · see citing works

Modeling Ethanol Decomposition on Transition Metals: A Combined Application of Scaling and Brønsted−Evans−Polanyi Relations

Ferrin, P. A., Simonetti, D., Kandoi, S., Kunkes, E. L., Dumesic, J. A., Nørskov, J. K., & Mavrikakis, M. (2009) · Journal of the American Chemical Society · doi:10.1021/ja8099322 · Cited by 307 · see citing works

SURFACE CHEMKIN-III: A Fortran package for analyzing heterogeneous chemical kinetics at a solid-surface - gas-phase interface

Sandia National Labs., A., Coltrin, M., Kee, R., et al. (1996) · doi:10.2172/481906 · Cited by 291 · see citing works

CHEMKIN II: A FORTRAN Chemical Kinetics Package for the Analysis of Gas-phase Chemical Kinetics

Kee, R. J. (1990) · Medical Entomology and Zoology · Cited by 280 · see citing works

Computational Investigation of Thermochemistry and Kinetics of Steam Methane Reforming on Ni(111) under Realistic Conditions

Blaylock, D. W., Ogura, T., Green, W. H., et al. (2009) · The Journal of Physical Chemistry C · doi:10.1021/jp806527q · Cited by 254 · see citing works

Hydrogenation of Ethylene and Dehydrogenation and Hydrogenolysis of Ethane on Pt(111) and Pt(211): A Density Functional Theory Study

Chen, Y., & Vlachos, D. G. (2010) · The Journal of Physical Chemistry C · doi:10.1021/jp909163z · Cited by 161 · see citing works

A Theoretical and Computational Analysis of Linear Free Energy Relations for the Estimation of Activation Energies

Sutton, J. E., & Vlachos, D. G. (2012) · ACS Catalysis · doi:10.1021/cs3003269 · Cited by 141 · see citing works

Scaling relationships for adsorption energies of C2 hydrocarbons on transition metal surfaces

Jones, G. A., Studt, F., Abild‐Pedersen, F., Nørskov, J. K., & Bligaard, T. (2011) · Chemical Engineering Science · doi:10.1016/j.ces.2011.02.050 · Cited by 126 · see citing works

First-Principles-Based Kinetic Monte Carlo Simulation of the Structure Sensitivity of the Water–Gas Shift Reaction on Platinum Surfaces

Stamatakis, M., Chen, Y., & Vlachos, D. G. (2011) · The Journal of Physical Chemistry C · doi:10.1021/jp2071869 · Cited by 126 · see citing works

Combined DFT, Microkinetic, and Experimental Study of Ethanol Steam Reforming on Pt

Sutton, J. E., Panagiotopoulou, P., Verykios, X. E., et al. (2013) · The Journal of Physical Chemistry C · doi:10.1021/jp312593u · Cited by 118 · see citing works

Density Functional Theory-Derived Group Additivity and Linear Scaling Methods for Prediction of Oxygenate Stability on Metal Catalysts: Adsorption of Open-Ring Alcohol and Polyol Dehydrogenation Intermediates on Pt-Based Metals

Salciccioli, M., Chen, Y., & Vlachos, D. G. (2010) · The Journal of Physical Chemistry C · doi:10.1021/jp107836a · Cited by 112 · see citing works

The Role of Adsorbate–Adsorbate Interactions in the Rate Controlling Step and the Most Abundant Reaction Intermediate of NH3 Decomposition on Ru

Mhadeshwar, A. B., Kitchin, J. R., Barteau, M. A., & Vlachos, D. G. (2004) · Catalysis Letters · doi:10.1023/b:catl.0000029523.22277.e1 · Cited by 100 · see citing works

Thermochemistry for Hydrocarbon Intermediates Chemisorbed on Metal Surfaces: CHn-m(CH3)mwithn= 1, 2, 3 andm≤non Pt, Ir, Os, Pd, Rh, and Ru

Kua, J., Faglioni, F., & Goddard, W. A. (2000) · Journal of the American Chemical Society · doi:10.1021/ja993336l · Cited by 89 · see citing works

Kinetic Modeling of Pt Catalyzed and Computation-Driven Catalyst Discovery for Ethylene Glycol Decomposition

Salciccioli, M., & Vlachos, D. G. (2011) · ACS Catalysis · doi:10.1021/cs2003593 · Cited by 85 · see citing works

Hierarchical, multiscale surface reaction mechanism development: CO and H2 oxidation, water–gas shift, and preferential oxidation of CO on Rh

Mhadeshwar, A. B., & Vlachos, D. G. (2005) · Journal of Catalysis · doi:10.1016/j.jcat.2005.05.016 · Cited by 84 · see citing works

Single-Event MicroKinetics: Catalyst design for complex reaction networks

Thybaut, J. W., & Marin, G. B. (2013) · Journal of Catalysis · doi:10.1016/j.jcat.2013.08.013 · Cited by 83 · see citing works

A Generalized Approach for Predicting Coverage-Dependent Reaction Parameters of Complex Surface Reactions: Application to H2Oxidation over Platinum

Park, Y. K., Aghalayam, P., & Vlachos, D. G. (1999) · The Journal of Physical Chemistry A · doi:10.1021/jp9916485 · Cited by 78 · see citing works

Microkinetic Modeling and Reduced Rate Expressions of Ethylene Hydrogenation and Ethane Hydrogenolysis on Platinum

Salciccioli, M., Chen, Y., & Vlachos, D. G. (2010) · Industrial & Engineering Chemistry Research · doi:10.1021/ie100364a · Cited by 69 · see citing works

Adsorption of Acid, Ester, and Ether Functional Groups on Pt: Fast Prediction of Thermochemical Properties of Adsorbed Oxygenates via DFT-Based Group Additivity Methods

Salciccioli, M., Edie, S. M., & Vlachos, D. G. (2012) · The Journal of Physical Chemistry C · doi:10.1021/jp2091413 · Cited by 64 · see citing works

An Efficient Reaction Pathway Search Method Applied to the Decomposition of Glycerol on Platinum

Chen, Y., Salciccioli, M., & Vlachos, D. G. (2011) · The Journal of Physical Chemistry C · doi:10.1021/jp205483m · Cited by 63 · see citing works

Density Functional Theory Study of Methane Oxidation and Reforming on Pt(111) and Pt(211)

Chen, Y., & Vlachos, D. G. (2012) · Industrial & Engineering Chemistry Research · doi:10.1021/ie301792g · Cited by 37 · see citing works

Error estimates in semi-empirical estimation methods of surface reactions

Sutton, J. E., & Vlachos, D. G. (2012) · Journal of Catalysis · doi:10.1016/j.jcat.2012.10.009 · Cited by 26 · see citing works

Microkinetic modeling of Pt-catalyzed ethylene glycol steam reforming

Christiansen, M. A., & Vlachos, D. G. (2012) · Applied Catalysis A General · doi:10.1016/j.apcata.2012.04.010 · Cited by 25 · see citing works

Kinetic Modeling of Pt-Catalyzed Glycolaldehyde Decomposition to Syngas

Salciccioli, M., & Vlachos, D. G. (2012) · The Journal of Physical Chemistry A · doi:10.1021/jp3017216 · Cited by 12 · see citing works

Computational modeling of catalytic reactivity

van Santen, R. A., Offermans, W. K., Malek, K., et al. (2007) · Molecular Simulation · doi:10.1080/08927020601134969 · Cited by 11 · see citing works

Surface Chemkin (Version 3.7): A Fortran Package for Analyzing Heterogeneous Chemical Kinetics at a Solid-Surface—Gas-Phase Interface

USDOE Office of Science (SC), B. E. S. (. C. S., Coltrin, M., Basic Energy Sciences (BES). Materials Sciences & Engineering Division (MSE) USDOE Office of Science (SC), et al. (1990) · doi:10.2172/5692992 · Cited by 6 · see citing works

To address surface reaction network complexity using scaling relations machine learning and DFT calculations

Ulissi, Z. W., Medford, A. J., Bligaard, T., & Nørskov, J. K. (2017) · Nature Communications · doi:10.1038/ncomms14621 · Cited by 614 · see citing works

Machine learning for renewable energy materials

Gu, G. H., Noh, J., Kim, I., & Jung, Y. (2019) · Journal of Materials Chemistry A · doi:10.1039/c9ta02356a · Cited by 311 · see citing works

The generalized additivity,transformation theorem and the defect of additivity for fuzzy measures

Xie, T. (2010) · Journal of Shandong University

Additive Aggregation Functions: Generalizations and Modifications of Additivity

Kolesárová, A., Kouchakinejad, F., & Mesiar, R. (2019) · International Journal of Uncertainty Fuzziness and Knowledge-Based Systems · doi:10.1142/s0218488519400026

The Absolute Additivity and Fuzzy Additivity of Sugeno Integral

Wu, C., & Zhao, L. (2006) · Lecture notes in computer science · doi:10.1007/11739685_38 · Cited by 2 · see citing works

An efficient experimental design for detecting departure from additivity in mixtures of many chemicals

Gennings, C. (1995) · Toxicology · doi:10.1016/0300-483x(95)03212-x · Cited by 38 · see citing works

Sulla quasi additività per raffinamenti

Salvadori, A. (1980) · Rendiconti del Circolo Matematico di Palermo Series 2 · doi:10.1007/bf02849347