Publications

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(* corresponding author, = equal contribution)

Pre-Prints and Articles Under Review

46. Designing High-Valent Copper-Oxo Complexes through Ligand Engineering

K. Yao=, X. Wang=, S. Iyer, A.S. Rosen*, R.Q. Snurr*. Under review.

45. The Open Molecules 2025 (OMol25) Dataset, Evaluations, and Models

D.S. Levine=, M. Shuaibi=, M. Hasyim, K. Michel, E.W.C. Spotte-Smith, M.G. Taylor, M.R. Hasyim, K. Michel, I. Batatia, G. Csányi, M. Dzamba, P. Eastman, N.C. Frey, X. Fu, V. Gharakhanyan, A.S. Krishnapriyan, J.A. Rackers, S. Raja, A. Rizvi, A.S. Rosen, Z. Ulissi, S. Vargas, C.L. Zitnick, S.M. Blau*, B.M. Wood*. arXiv:2505.08762 (2025). Under review.

Published and In Press

44. Predicting the Thermodynamic Limits of Metal–Organic Framework Metastability

B. Dallmann, A. Saha, A.S. Rosen*, J. Am. Chem. Soc., 148, 19487–19501 (2026).

43. Transparent Reporting for Agentic Catalysis Enabled by Artificial Intelligence (TRACE-AI): Community Guidelines and a Publication Checklist

H. Xin*, J.R. Kitchin*, N. López*, N.M. Schweitzer*, M. Abolhasani, N. Artrith, L. Árnadóttir, K. Choudhary, R. Ding, A.I. Frenkel, J.A. Gauthier, B.R. Goldsmith, A.B. Farimani, L.C. Grabow, G.T.K.K. Gunasooriya, G. Hu, T.R. Josephson, H.J. Kulik, R. Kumar, T. Laino, H. Li, X.-Y. Li, W. Li, S. Linic, C. Liu, C. Liu, F. Liu, M. Liu, P. Ma, A.J. Medford, S. Mukhopadhyay, P. Ou, C. Paolucci, J. Peng, C. Phillips, M.D. Porosoff, L. Qi, A.S. Rosen, S. Sun, T. Szilvási, J. Voss, S. Wang, X. Wang, K. Winther, Q. Wu, D. Zhang, Z. Zhang, Chem. Catal. (in press).

42. Beyond Big Data in Quantum Chemistry

A.S. Rosen*, Nature Chemical Engineering, 3, 79 (2026).

41. Capturing the Complexities of Catalyst–Support Interactions with the Help of Machine Learning

A.S. Rosen*, Angewandte Chemie International Edition, 64, e202521310 (2025).

40. Multi-Gas Adsorption with Single-Site Cooperativity in a Metal–Organic Framework

K.M. Carsch, H.Z.H. Jiang, R.A. Klein, A.S. Rosen, P. Summerhill, J.L. Peltier, A.J. Huang, R.A. Murphy, M.N. Dods, H.A. Silva, Z. Hasanbasri, H. Kwon, S.L. Karstens, Y. Yabuuchi, J. Börgel, J.W. Taylor, K.R. Meihaus, K.C. Bustillo, A.M. Minor, K.A. Persson, C.M. Brown, R.D. Britt, N.P. Stadie, J.R. Long*, Science, 390, 808-812 (2025).

39. A Foundation Model for Atomistic Materials Chemistry

I. Batatia=, P. Benner=, Y. Chiang=, A.M. Elena=, D.P. Kovács=, J. Riebesell=, X.R. Advincula, M. Asta, M. Avaylon, W.J. Baldwin, F. Berger, N. Bernstein, A. Bhowmik, F. Bigi, S.M. Blau, V. Cărare, M. Ceriotti, S. Chong, J.P. Darby, S. De, F. Della Pia, V.L. Deringer, R. Elijošius, Z. El-Machachi, E. Fako, F. Falcioni, A.C. Ferrari, J.L.A. Gardner, M.J. Gawkowski, A. Genreith-Schriever, J. George, R.E.A. Goodall, J. Grandel, C.P. Grey, P. Grigorev, S. Han, W. Handley, H.H. Heenen, K. Hermansson, C.H. Ho, S. Hofmann, C. Holm, J. Jaafar, K.S. Jakob, H. Jung, V. Kapil, A.D. Kaplan, N. Karimitari, J.R. Kermode, P. Kourtis, N. Kroupa, J. Kullgren, M.C. Kuner, D. Kuryla, G. Liepuoniute, C. Lin, J.T. Margraf, I.-B. Magdău, A. Michaelides, J.H. Moore, A.A. Naik, S.P. Niblett, S.W. Norwood, N. O’Neill, C. Ortner, K.A. Persson, K. Reuter, A.S. Rosen, L.A.M. Rosset, L.L. Schaaf, C. Schran, B.X. Shi, E. Sivonxay, T.K. Stenczel, C. Sutton, V. Svahn, T.D. Swinburne, J. Tilly, C. van der Oord, S. Vargas, E. Varga-Umbrich, T. Vegge, M. Vondrák, Y. Wang, W.C. Witt, T. Wolf, F. Zills, G. Csányi*, Journal of Chemical Physics, 163, 184110 (2025).

38. An Accurate and Efficient Framework for Modelling the Surface Chemistry of Ionic Materials

B.X. Shi, A.S. Rosen, T. Schäfer, A. Grüneis, V. Kapil, A. Zen, A. Michaelides*, Nature Chemistry (2025).

37. Computational Investigation of the Impact of Metal–Organic Framework Topology on Hydrogen Storage Capacity

K. Liu, H. Chen, T. Islamoglu, A.S. Rosen, X. Wang, O.K. Farha, R.Q. Snurr*, Molecular Systems Design & Engineering, 10, 817–835  (2025).

36. Accelerated Data-Driven Materials Science with the Materials Project

M.K. Horton, P. Huck, R.X. Yang, J.M. Munro, S. Dwaraknath, A.M. Ganose, R.S. Kingsbury, M. Wen, J.-X. Shen, T.S. Mathis, A.D. Kaplan, K. Berket, J. Riebesell, J. George, A.S. Rosen, E.W.C. Spotte-Smith, M.J. McDermott, O.A. Cohen, A. Dunn, M. Kuner, G.M. Rignanese, G. Hautier, G. Petretto, D. Waroquiers, S.M. Griffin, J.B. Neaton, D.C. Chrzan, M. Asta, S. Cholia, G. Ceder, S.P. Ong, A. Jain, K.A. Persson*, Nature Materials (2025).

35. Atomate2: Modular Workflows for Materials Science

A.M. Ganose*, H. Sahasrabuddhe, M. Asta, K. Beck, T. Biswas, A. Bonkowski, J. Bustamante, X. Chen, Y. Chiang, J. Clary, D. Chrzan, O. Cohen, C. Ertural, M. Gallant, J. George, S. Gerits, R. Goodall, R. Guha, G. Hautier, M. Horton, A.D. Kaplan, R.S. Kingsbury, M.C. Kuner, B. Li, X. Linn, M.J. McDermott, R.S. Mohanakrishnan, A.N. Naik, J.B. Neaton, K.A. Persson, G. Petretto, T.A.R. Purcell, F. Ricci, B. Rich, J. Riebesell, G.-M. Rignanese, A.S. Rosen, M. Scheffler, J. Schmidt, J.-X. Shen, A. Sobolev, R. Sundararaman, C. Tezak, V. Trinquet, J.B. Varley, D. Vigil-Fowler, D. Wang, D. Waroquiers, M. Wen, H. Yang, H. Zheng, J. Zheng, Z. Zhu, A. Jain*, Digital Discovery, 4, 1944–1973 (2025).

34. Computational Modeling of a High-Entropy Alloy for Enhanced Ammonia Synthesis

J.H. Baratta, A.S. Rosen*, Chem Catalysis, 5, 101426 (2025).

33. Machine Learned Potential for High-Throughput Phonon Calculations of Metal-Organic Frameworks

A.M. Elena=, P.D. Kamath=, T.J. Inizan, A.S. Rosen, F. Zanca, K.A. Persson*, npj Computational Materials, 11, 125 (2025).

32. A Recipe for Charge Density Prediction

X. Fu*, A.S. Rosen, K. Bystrom, R. Wang, A. Musaelian, B. Kozinsky, T. Smidt, T.S. Jaakola, Advances in Neural Information Processing Systems (NeurIPS), 37, 9727-9752 (2025).

31. Analytical Ab Initio Hessian from a Deep Learning Potential for Transition State Optimization

E.C.-Y. Yuan=, A. Kumar=, X. Guan, E.D. Hermes, A.S. Rosen, J. Zádor, T. Head-Gordon*, S.M. Blau*, Nature Communications, 15, 8865 (2024).

30. Investigating the Behavior of Diffusion Models for Accelerating Electronic Structure Calculations

D. Rothchild, A.S. Rosen, E. Taw, C. Robinson, J.E. Gonzalez*, A.S. Krishnapriyan*, Chemical Science, 15, 13506–13522 (2024).

29. cclib 2.0: An Updated Architecture for Interoperable Computational Chemistry

E. Berquist†, A. Dumi†, S. Upadhyay†, O.D. Abarbanel, M. Cho, S. Gaur, V. Hugo Cano Gil, G.R. Hutchinson, O.S. Lee, A.S. Rosen, S. Schamnad, F.S.S. Schneider, C. Steinmann, M. Stolyarchuk, J.E. Vanderzande, W. Zak, K.M. Langner*, Journal of Chemical Physics, 161, 042501 (2024).

28. MOFDiff: Coarse‑Grained Diffusion for Metal–Organic Framework Design

X. Fu*, T. Xie, A.S. Rosen, T.S. Jaakkola, J.A. Smith*, International Conference on Learning Representations (ICLR), 12, (2024).

27. Structured Information Extraction from Scientific Text with Large Language Models

J. Dagdelen, A. Dunn, S. Lee, N. Walker, A.S. Rosen, G. Ceder, K.A. Persson, A. Jain*, Nature Communications, 15, 1418 (2024).

26. Jobflow: Computational Workflows Made Simple

A.S. Rosen, M. Gallant, J. George, J. Riebesell, H. Sahasrabuddhe, J.X. Shen, M. Wen, M.L. Evans, G. Petretto, D. Waroquiers, G.‑M. Rignanese, K.A. Persson, A. Jain, A.M. Ganose*, Journal of Open Source Software, 9, 5995 (2024).

25. Tetrazine‑Linked Covalent Organic Frameworks with Acid Sensing and Photocatalytic Activity

A. Zadehnazari, A. Khosropour, A.A. Altaf, A.S. Rosen, A. Abbaspourrad*, Advanced Materials, 2311042 (2024).

24. Evidence of a Uranium‐Paddlewheel Node in a Catecholate‐Based Metal–Organic Framework

J.G. Knapp, X. Wang, A.S. Rosen, X. Wang, X. Gong, M. Schneider, T. Elkin, K.O. Kirlikovali, M. Fairley, M.D. Krzyaniak, M.R. Wasielewski, N.C. Gianneschi, R.Q. Snurr, O.K. Farha*, Angewandte Chemie International Edition, 62, e202305526 (2023).

23. An Ecosystem for Digital Reticular Chemistry

K.M. Jablonka, A.S. Rosen, A.S. Krishnapriyan, B. Smit*, ACS Central Science, 9, 563–581 (2023).

22. Free‑Atom‑Like d States Beyond the Dilute Limit of Single‑Atom Alloys

A.S. Rosen, S. Vijay, K.A. Persson*, Chemical Science, 14, 1503–1511 (2023).

21. Effect of Composition and Local Environment on CO2 Adsorption on Nickel and Magnesium Oxide Solid Solutions

A. Peng, A.S. Rosen, R.Q. Snurr*, H. Kung*, Journal of Physical Chemistry C, 126, 19705–19714 (2022).

20.   A Flexible and Scalable Scheme for Mixing Computed Formation Energies from Different Levels of Theory

R. Kingsbury, A.S. Rosen, A. Gupta, J. Munro, S.P. Ong, A. Jain, S. Dwaraknath, M.K. Horton, K.A. Persson*, npj Computational Materials, 8, 195 (2022).

19. High‑Throughput Predictions of Metal–Organic Framework Electronic Properties: Theoretical Challenges, Graph Neural Networks, and Data Exploration

A.S. Rosen*, V. Fung, P. Huck, C.T. O’Donnell, M.K. Horton, D.T. Truhlar, K.A. Persson, J.M. Notestein, R.Q. Snurr, npj Computational Materials, 8, 112 (2022).
— Highlighted in Nature Portfolio’s Nobel Prize in Physics 2024 collection and in MRS Bulletin, 47, 886 (2022).

18. Exploring Mechanistic Routes for Light Alkane Oxidation with an Iron‑Triazolate Metal–Organic Framework

A.S. Rosen, J.M. Notestein*, R.Q. Snurr*, Physical Chemistry Chemical Physics, 24, 8129–8141 (2022).
— Selected by the editors as a 2022 HOT PCCP article.

17. Realizing the Data‑Driven, Computational Discovery of Metal–Organic Framework Catalysts

A.S. Rosen, J.M. Notestein*, R.Q. Snurr*. Current Opinion in Chemical Engineering, 35, 100760 (2022).

16. Fine‑Tuning A Robust Metal–Organic Framework Towards Enhanced Clean Energy Gas Storage

Z. Chen, M.R. Mian, S.‑J. Lee, H. Chen, X. Zhang, K.O. Kirlikovali, S. Shulda, P. Melix, A.S. Rosen, P.A. Parilla, T. Gennett, R.Q. Snurr, T. Islamoglu*, T. Yildrim*, O.K. Farha*, Journal of the American Chemical Society, 143, 18838–18843 (2021).

15. Machine Learning the Quantum‑Chemical Properties of Metal–Organic Frameworks for Accelerated Materials Discovery

A.S. Rosen*, S.M. Iyer, D. Ray, Z. Yao, A. Aspuru‑Guzik, L. Gagliardi, J.M. Notestein, R.Q. Snurr, Matter, 4, 1578–1597 (2021).
— Featured on the cover of Matter and previewed in Patterns, 2, 100239 (2021).

14. Zr6O8 Node‑Catalyzed Butene Hydrogenation and Isomerization in the Metal–Organic Framework NU‑1000

K.E. Hicks, A.S. Rosen, Z.H. Syed, R.Q. Snurr, O.K. Farha*, J.M. Notestein*, ACS Catalysis, 10, 14959–14970 (2020).

13. Supramolecular Porous Assemblies of Atomically Precise Catalytically Active Cerium‑Based Clusters

M.C. Wasson, X. Zhang, K. Otake, A.S. Rosen, S. Alayoglu, M.D. Krzyaniak, Z. Chen, L.R. Redfern, L. Robison, F.A. Son, Y. Chen, T. Islamoglu, J.M. Notestein, R.Q. Snurr, M.R. Wasielewski, O.K. Farha*, Chemistry of Materials, 32, 8522– 8529 (2020).

12. Comparing GGA, GGA+U, and Meta‑GGA Functionals for Redox‑Dependent Binding at Open Metal Sites in Metal–Organic Frameworks 

A.S. Rosen, J.M. Notestein*, R.Q. Snurr*, Journal of Chemical Physics, 152, 24101 (2020).

11. Topological Effects on Separation of Alkane Isomers in Metal–Organic Frameworks

N.S. Bobbitt, A.S. Rosen, R.Q. Snurr*, Fluid Phase Equilibria, 519, 112642 (2020).

10. High‑Valent Metal‑Oxo Species at the Nodes of Metal–Triazolate Frameworks: The Effects of Ligand Exchange and Two‑State Reactivity for C–H Bond Activation

A.S. Rosen, J.M. Notestein*, R.Q. Snurr*, Angewandte Chemie International Edition, 59, 19494–19502 (2020).

9. Tuning the Redox Activity of Metal−Organic Frameworks for Enhanced, Selective O2 Binding: Design Rules and Ambient Temperature O2 Chemisorption in a Cobalt−Triazolate Framework

A.S. Rosen, M.R. Mian, T. Islamoglu, O.K. Farha, J.M. Notestein, R.Q. Snurr*, Journal of the American Chemical Society, 142, 4317–4328 (2020).

8.   Identification Schemes for Metal–Organic Frameworks to Enable Rapid Search and Cheminformatics Analysis

B.J. Bucior, A.S. Rosen, M. Haranczyk, Z. Yao, M.E. Ziebel, O.K. Farha, J.T. Hupp, J.I. Siepmann, A. Aspuru‑Guzik, R.Q. Snurr*, Crystal Growth and Design, 19, 6682–6697 (2019).

7. Structure–Activity Relationships that Identify Metal–Organic Framework Catalysts for Methane Activation

A.S. Rosen, J.M. Notestein*, R.Q. Snurr*, ACS Catalysis, 9, 3576–3587 (2019).
— Featured in C&EN

6. Identifying Promising Metal–Organic Frameworks for Heterogeneous Catalysis via High‑Throughput Periodic Density Functional Theory

A.S. Rosen, J.M. Notestein*, R.Q. Snurr*, Journal of Computational Chemistry, 40, 1305–1318 (2019).

5. Evidence for Copper Dimers in Low‑Loaded CuO𝑥/SiO2 Catalysts for Cyclohexane Oxidative Dehydrogenation

S.L. Nauert, A.S. Rosen, H. Kim, R.Q. Snurr, P.C. Stair, J.M. Notestein*, ACS Catalysis, 8, 9775–9789 (2018).

4. Comprehensive Phase Diagrams of MoS2 Edge Sites Using Dispersion‑Corrected DFT Free Energy Calculations

A.S. Rosen, J.M. Notestein*, R.Q. Snurr*, Journal of Physical Chemistry C, 122, 15318–15329 (2018).

3. Correlations, Trends and Potential Biases among Publicly Accessible Web‑Based Student Evaluations of Teaching

A.S. Rosen*, Assessment and Evaluation in Higher Education, 43, 31–44 (2018).
— Featured in Inside Higher Ed and VOA News

2. A Detailed Combined Experimental and Theoretical Study on Dimethyl Ether/Propane Blended Oxidation 

E.E. Dames, A.S. Rosen, B.W. Weber, C.W. Gao, C‑J. Sung, W.H. Green*, Combustion and Flame, 168, 310–330 (2016).

1. Validation of X‑ray Line Ratios for Electron Temperature Determination in Tokamak Plasmas 

A.S. Rosen, M.L. Reinke*, J.E. Rice, A.E. Hubbard, J.W. Hughes, Journal of Physics B, 47, 105701 (2014).
— Selected as an article representing “the best work published in the Journal of Physics B in 2014”