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ORCIDMaciej Haranczyk
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- affiliation: IMDEA Materials Institute, Madrid, Spain
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2020 – today
- 2024
[j17]Aditya Vasudevan
, Jorge Zorrilla Prieto, Sergei Zorkaltsev, Maciej Haranczyk:
tda-segmentor: A tool to extract and analyze local structure and porosity features in porous materials. Comput. Phys. Commun. 305: 109344 (2024)- [i2]Christina Schenk, Aditya Vasudevan, Maciej Haranczyk, Ignacio Romero:
Model-Based Reinforcement Learning Control of Reaction-Diffusion Problems. CoRR abs/2402.14446 (2024) - 2020
- [i1]Aditi S. Krishnapriyan, Maciej Haranczyk, Dmitriy Morozov:
Robust Topological Descriptors for Machine Learning Prediction of Guest Adsorption in Nanoporous Materials. CoRR abs/2001.05972 (2020)
2010 – 2019
- 2018
- [j16]Danny Broberg, Bharat Medasani, Nils E. R. Zimmermann, Guodong Yu, Andrew Canning, Maciej Haranczyk, Mark Asta, Geoffroy Hautier:
PyCDT: A Python toolkit for modeling point defects in semiconductors and insulators. Comput. Phys. Commun. 226: 165-179 (2018) - 2016
- [j15]Cory M. Simon, Berend Smit, Maciej Haranczyk:
pyIAST: Ideal adsorbed solution theory (IAST) Python package. Comput. Phys. Commun. 200: 364-380 (2016) - 2015
- [j14]Hong Ding, Bharat Medasani, Wei Chen, Kristin A. Persson, Maciej Haranczyk, Mark Asta:
PyDII: A python framework for computing equilibrium intrinsic point defect concentrations and extrinsic solute site preferences in intermetallic compounds. Comput. Phys. Commun. 193: 118-123 (2015) - 2012
- [j13]Richard L. Martin, Prabhat, David Donofrio, James A. Sethian, Maciej Haranczyk:
Accelerating analysis of void space in porous materials on multicore and GPU platforms. Int. J. High Perform. Comput. Appl. 26(4): 347-357 (2012) - [j12]Richard L. Martin, Berend Smit, Maciej Haranczyk:
Addressing Challenges of Identifying Geometrically Diverse Sets of Crystalline Porous Materials. J. Chem. Inf. Model. 52(2): 308-318 (2012) - [j11]Maciej Haranczyk, Piotr Urbaszek, Esmond G. Ng, Tomasz Puzyn:
Combinatorial × Computational × Cheminformatics (C3) Approach to Characterization of Congeneric Libraries of Organic Pollutants. J. Chem. Inf. Model. 52(11): 2902-2909 (2012) - 2011
- [j10]Kenes Beketayev, Gunther H. Weber, Maciej Haranczyk, Peer-Timo Bremer, Mario Hlawitschka, Bernd Hamann:
Topology-based Visualization of Transformation Pathways in Complex Chemical Systems. Comput. Graph. Forum 30(3): 663-672 (2011) - 2010
- [j9]Maciej Haranczyk, Maciej Gutowski:
Combinatorial-computational-chemoinformatics (C3) approach to finding and analyzing low-energy tautomers. J. Comput. Aided Mol. Des. 24(6-7): 627-638 (2010) - [j8]Kevin Theisen, Berend Smit, Maciej Haranczyk:
Chemical Hieroglyphs: Abstract Depiction of Complex Void Space Topology of Nanoporous Materials. J. Chem. Inf. Model. 50(4): 461-469 (2010)
2000 – 2009
- 2009
- [j7]Wenbo Yu, Lei Liang, Zijing Lin, Sanliang Ling, Maciej Haranczyk, Maciej Gutowski:
Comparison of some representative density functional theory and wave function theory methods for the studies of amino acids. J. Comput. Chem. 30(4): 589-600 (2009) - [j6]Aysha Al Khalifa, Maciej Haranczyk, John D. Holliday:
Comparison of Nonbinary Similarity Coefficients for Similarity Searching, Clustering and Compound Selection. J. Chem. Inf. Model. 49(5): 1193-1201 (2009) - [j5]Eleanor J. Gardiner, Valerie J. Gillet, Maciej Haranczyk, Jérôme Hert, John D. Holliday, Nurul Malim, Yogendra Patel, Peter Willett:
Turbo similarity searching: Effect of fingerprint and dataset on virtual-screening performance. Stat. Anal. Data Min. 2(2): 103-114 (2009) - 2008
- [j4]Maciej Haranczyk, John D. Holliday, Peter Willett, Maciej Gutowski:
Structure and singly occupied molecular orbital analysis of anionic tautomers of guanine. J. Comput. Chem. 29(8): 1277-1291 (2008) - [j3]Maciej Haranczyk, John D. Holliday:
Comparison of Similarity Coefficients for Clustering and Compound Selection. J. Chem. Inf. Model. 48(3): 498-508 (2008) - [j2]Tomasz Puzyn, Noriyuki Suzuki, Maciej Haranczyk, Janusz Rak:
Calculation of Quantum-Mechanical Descriptors for QSPR at the DFT Level: Is It Necessary? J. Chem. Inf. Model. 48(6): 1174-1180 (2008) - 2007
- [j1]Maciej Haranczyk, Maciej Gutowski:
Quantum Mechanical Energy-Based Screening of Combinatorially Generated Library of Tautomers. TauTGen: A Tautomer Generator Program. J. Chem. Inf. Model. 47(2): 686-694 (2007)
Coauthor Index
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