Publication

2024

J. Xiao; M. Haranczyk; De-Yi Wang - Prediction of mechanical and flame-retardant properties of MOF-loaded polymer composites. chemical communications , 2024. DOI: 10.1039/d4cc04130e
E. Kazemi-Khasragh; C. González; M. Haranczyk - Toward diverse polymer property prediction using transfer learning. computational materials science 244, 2024. DOI: 10.1016/j.commatsci.2024.113206
C. Schenk; A. Vasudevan; M. Haranczyk; I. Romero - Model-based reinforcement learning control of reaction-diffusion problems. optimal control applications and methods , 2024. DOI: 10.1002/oca.3196
E. Kazemi-Khasragh; J.P. Fernández Blázquez; D.G. Gómez; C. González; M. Haranczyk - Facilitating polymer property prediction with machine learning and group interaction modelling methods. international journal of solids and structures 286, 2024. DOI: DOI10.1016/j.ijsolstr.2023.112547

2023

J. Xiao; J. Hobson; M. Haranczyk; DY. Wang - Machine learning framework to predict instantaneous heat release rate of polymer nanocomposites in cone calorimetry. polymer degradation and stability 218, 2023. DOI: DOI10.1016/j.polymdegradstab.2023.110563
M. Hernández del Valle; C. Schenk; L. Echevarría-Pastrana; B. Ozdemir; E. Dios Lazaro; J.Ilarraza Zuazo; D.Y. Wang; M. Haranczyk - Robotically automated 3D printing and testing of thermoplastic material specimens. digital discovery , 2023. DOI: 10.1039/D3DD00141E

2022

Lo Dico, Giulia; Munoz, Borja; Carcelen, Veronica; Haranczyk, Maciej - Data-Driven Experimental Design of Rheological Clay-Polymer Composites. industrial & engineering chemistry research 61, 11455-11463, 2022. DOI: doi.org/10.1021/acs.iecr.2c00936
Vincent, M; Avvaru, VS; Haranczyk, M; Etacheri, V - Fast-charging and long-lasting Mg-Na hybrid batteries based on extremely pseudocapacitive bronze TiO2 nanosheet cathodes. chemical engineering journal 433, Part 3, 133810-133810, 2022. DOI: 10.1016/j.cej.2021.133810
Lo Dico, Giulia; Croubels, Siska; Carcelen, Veronica; Haranczyk, Maciej - Machine learning-aided design of composite mycotoxin detoxifier material for animal feed. scientific reports 12(1), 4838-4838 , 2022. DOI: 10.1038/s41598-022-08410-x
Desmurs, Lucie; Galarneau, Anne; Cammarano, Claudia; Hulea, Vasile; Vaulot, Cyril; Nouali, Habiba; Lebeau, Benedicte; Daou, T. Jean; Vieira Soares, Carla; Maurin, Guillaume; Haranczyk, Maciej; Batonneau-Gener, Isabelle; Sachse, Alexander - Determination of Microporous and Mesoporous Surface Areas and Volumes of Mesoporous Zeolites by Corrected t-Plot Analysis. chemnanomat e202200051, 2022. DOI: 10.1002/cnma.202200051
Vincent, Mewin; Sai Avvaru, Venkata; Haranczyk, Maciej; Etacheri, Vinodkumar - High-Performance Mg-Li Hybrid Batteries Based on Pseudocapacitive Anatase Ti1-xCoxO2-y Nanosheet Cathodes. chemsuschem , 2022. DOI: 10.1002/cssc.202102562

2021

Vincent, Mewin; Avvaru, Venkata Sai; Rodriguez, Miguel Castillo; Haranczyk, Maciej; Etacheri, Vinodkumar - High-rate and ultralong-life Mg-Li hybrid batteries based on highly pseudocapacitive dual-phase TiO2 nanosheet cathodes. journal of power sources 506, 230118-230118, 2021. DOI: 10.1016/j.jpowsour.2021.230118
Li, Z.; Bucior, B.J.; Chen, H.; Haranczyk, M.; Siepmann, J.I.; Snurr, R.Q. - Realization of High Energy Density Sodium-Ion Hybrid Capacitors through Interface Engineering of Pseudocapacitive 3D-CoO-NrGO Hybrid Anodes. journal of chemical physics 155, 014701 , 2021. DOI: 10.1063/5.0050823
Lo Dico, G.; Peña, A.; Carcelén, V.; Haranczyk, M. - Machine-learning-accelerated multimodal characterization and multiobjective design optimization of natural porous materials. chemical science , 2021. DOI: 10.1039/D1SC00816A
Kancharlapalli, S.; Gopalan, A.; Haranczyk, M.; Snurr, R.Q. - Fast and Accurate Machine Learning Strategy for Calculating Partial Atomic Charges in Metal-Organic Frameworks. journal of chemical theory and computation 17, 3052-3064, 2021. DOI: 10.1021/acs.jctc.0c01229
Krishnapriyan, A.S.; Montoya, J.; Haranczyk, M.; Hummelshø, J.; Morozov, D. - Machine learning with persistent homology and chemical word embeddings improves prediction accuracy and interpretability in metal-organic frameworks. scientific reports 11, 8888, 2021. DOI: 10.1038/s41598-021-88027-8

2020

García-Gomez, I.; Haranczyk, M - Toward crystalline porosity estimators for porous molecules. crystengcomm 22, 7242-7251, 2020. DOI: 10.1039/C9CE01753D
Krishnapriyan, A. S.; Haranczyk, M.; Morozov, D. - Topological Descriptors Help Predict Guest Adsorption in Nanoporous Materials. journal of physical chemistry c 124, 17, 9360-9368, 2020. DOI: 10.1021/acs.jpcc.0c01167
S. K. Elsaidi; D. Ongari; M. H. Mohamed; W. Xu; R. K. Motkuri; M. Haranczyk; P. K. Thallapally - Metal Organic Frameworks for Xenon Storage Applications. acs materials 2,3, 233-238, 2020. DOI: 10.1021/acsmaterialslett.9b00468

2019

Chung, Yongchul G.; Haldoupis, Emmanuel; Bucior, Benjamin J.; Haranczyk, Maciej; Lee, Seulchan; et al. - Advances, Updates, and Analytics for the Computation-Ready, Experimental Metal-Organic Framework Database: CoRE MOF 2019. journal of chemical and engineering data 64-12, 5985-5998, 2019. DOI: 10.1021/acs.jced.9b00835
Bernabei, M; Soto, RP; Garcia, IG; Haranczyk, M - Computational discovery of a large-imine-cage-based porous molecular material and its application in water desalination. molecular systems design & engineering 4-4, 912-920, 2019. DOI: 10.1039/c9me00018f
Perez, JLS; Haranczyk, M; Zimmermann, NER - High-throughput assessment of hypothetical zeolite materials for their synthesizeability and industrial deployability. zeitschrift fur kristallographie-crystalline materials 234, 437-450, 2019. DOI: 10.1515/zkri-2018-2155
Qi, XL; Zhou, DD; Zhang, J; Hu, S; Haranczyk, M; Wang, DY - Simultaneous Improvement of Mechanical and Fire-Safety Properties of Polymer Composites with Phosphonate-Loaded MOF Additives. acs applied materials & interfaces 11, 20325-20332, 2019. DOI: 10.1021/acsami.9b02357
Moosavi, S. M.; Chidambaram, A.; Talirz, L.; Haranczyk, M.; Stylianou, K. C.; Smit, B. - Capturing chemical intuition in synthesis of metal-organic frameworks. nature communications 10, 2019. DOI: 10.1038/s41467-019-08483-9
Garcia, I. G.; Bernabei, M.; Haranczyk, M. - Toward Automated Tools for Characterization of Molecular Porosity. journal of chemical theory and computation 15, 787-798, 2019. DOI: 10.1021/acs.jctc.8b00764

2018

Yue, H-B.; Guo, J. W.; Fu, S. Q.; Li, X.; Wen, W. Q.; Jiang, W. Z.; Tong, R.; Haranczyk, M. - Structural design, preparation and characterization of light, isotropic and robust statically determined organic frameworks as reusable adsorbents. chemical engineering journal 335, 887-895, 2018. DOI: 10.1016/j.cej.2017.10.160
Mercado, Rocio; Fu, Rueih-Sheng; Yakutovich, Aliaksandr V.; Talirz, Leopold; Haranczyk, Maciej; Smit, Berend - In Silico Design of 2D and 3D Covalent Organic Frameworks for Methane Storage Applications. chemistry of materials 30, 5069-5086, 2018. DOI: 10.1021/acs.chemmater.8b01425
Witman, Matthew; Ling, Sanliang; Boyd, Peter; Barthel, Senja; Haranczyk, Maciej; Slater, Ben; Smit, Berend - Cutting Materials in Half: A Graph Theory Approach for Generating Crystal Surfaces and Its Prediction of 2D Zeolites. acs central science 4, 235-245, 2018. DOI: 10.1021/acscentsci.7b00555
Banerjee, Debasis; Simon, Cory M.; Elsaidi, Sameh K.; Haranczyk, Maciej; Thallapally, Praveen K. - Xenon Gas Separation and Storage Using Metal-Organic Frameworks. chem 4, 466-494, 2018. DOI: 10.1016/j.chempr.2017.12.025
Bernabei, M.; Perez-Soto, R.; Garcia, I.G.; Haranczyk, M. - In silico design and assembly of cage molecules into porous molecular materials. molecular systems design & engineering 3, 942-950, 2018. DOI: 10.1039/c8me00055g

2017

Urbaszek, Piotr; Gajewicz, Agnieszka; Sikorska, Celina; Haranczyk, Maciej; Puzyn, Tomasz - Modeling adsorption of brominated, chlorinated and mixed bromo/chloro-dibenzo-p-dioxins on C-60 fullerene using Nano-QSPR. beilstein journal of nanotechnology 8, 752-761, 2017. DOI: 10.3762/bjnano.8.78
Garcia, Ismael Gomez; Bernabei, Marco; Soto, Raul Perez; Haranczyk, Maciej - Out-of-Oblivion Cage Molecules and Their Porous Crystalline Phases. crystal growth & design 17, 5614-5619, 2017. DOI: 10.1021/acs.cgd.7b01095
Elsaidi, Sameh K.; Ongari, Daniele; Xu, Wenqian; Mohamed, Mona H.; Haranczyk, Maciej; Thallapally, Praveen K. - Xenon Recovery at Room Temperature using Metal-Organic Frameworks. chemistry-a european journal 23, 10758-10762, 2017. DOI: 10.1002/chem.201702668
Ongari, Daniele; Boyd, Peter G.; Barthel, Senja; Witman, Matthew; Haranczyk, Maciej; Smit, Berend - Accurate Characterization of the Pore Volume in Microporous Crystalline Materials. langmuir 33, 14529-14538, 2017. DOI: 10.1021/acs.langmuir.7b01682
Witman, Matthew; Ling, Sanliang; Gladysiak, Andrzej; Stylianou, Kyriakos C.; Smit, Berend; Slater, Ben; Haranczyk, Maciej - Rational Design of a Low-Cost, High-Performance Metal-Organic Framework for Hydrogen Storage and Carbon Capture. journal of physical chemistry c 121, 1171-1181, 2017. DOI: 10.1021/acs.jpcc.6b10363
Witman, Matthew; Ling, Sanliang; Jawahery, Sudi; Boyd, Peter G.; Haranczyk, Maciej; Slater, Ben; Smit, Berend - The Influence of Intrinsic Framework Flexibility on Adsorption in Nanoporous Materials. journal of the american chemical society 139, 5547-5557, 2017. DOI: 10.1021/jacs.7b01688
M. Bernabei, R. Pérez-Soto, I. Gómez García, and M. Haranczyk - Towards stable porous crystalline phases of molecular belts. crystengcomm 19, 6932-6935, 2017. DOI: 10.1039/C7CE01679D

2016

Paik, Dooam; Haranczyk, Maciej; Kim, Jihan - Towards accurate porosity descriptors based on guest-host interactions. journal of molecular graphics & modelling 66, 91-98, 2016. DOI: 10.1016/j.jmgm.2016.03.007
Zimmermann, Nils E. R.; Haranczyk, Maciej - History and Utility of Zeolite Framework-Type Discovery from a Data-Science Perspective. crystal growth & design 16, 3043-+, 2016. DOI: 10.1021/acs.cgd.6b00272
Witman, Matthew; Ling, Sanliang; Anderson, Samantha; Tong, Lianheng; Stylianou, Kyriakos C.; Slater, Ben; Smit, Berend; Haranczyk, Maciej - In silico design and screening of hypothetical MOF-74 analogs and their experimental synthesis. chemical science 7, 6263-6272, 2016. DOI: 10.1039/c6sc01477a
Evans, Jack D.; Huang, David M.; Haranczyk, Maciej; Thornton, Aaron W.; Sumby, Christopher J.; Doonan, Christian J. - Computational identification of organic porous molecular crystals. crystengcomm 18, 4133-4141, 2016. DOI: 10.1039/c6ce00064a
Banerjee, Debasis; Simon, Cory M.; Plonka, Anna M.; Motkuri, Radha K.; Liu, Jian; Chen, Xianyin; Smit, Berend; Parise, John B.; Haranczyk, Maciej; Thallapally, Praveen K. - Metal-organic framework with optimally selective xenon adsorption and separation. nature communications 7, 2016. DOI: 10.1038/ncomms11831