Quantum Mechanical Energy-Based Screening of Combinatorially Generated Library of Tautomers. TauTGen: A Tautomer Generator Program. - Maciej Haranczyk; Maciej Gutowski (J. Chem. Inf. Model., 2007)

Structure and singly occupied molecular orbital analysis of anionic tautomers of guanine. - Maciej Haranczyk; John D. Holliday; Peter Willett 002; Maciej Gutowski (J. Comput. Chem., 2008)

Comparison of Similarity Coefficients for Clustering and Compound Selection. - Maciej Haranczyk; John D. Holliday (J. Chem. Inf. Model., 2008)

Calculation of Quantum-Mechanical Descriptors for QSPR at the DFT Level: Is It Necessary? - Tomasz Puzyn; Noriyuki Suzuki; Maciej Haranczyk; Janusz Rak (J. Chem. Inf. Model., 2008)

Comparison of some representative density functional theory and wave function theory methods for the studies of amino acids. - Wenbo Yu 002; Lei Liang; Zijing Lin; Sanliang Ling; Maciej Haranczyk; Maciej Gutowski (J. Comput. Chem., 2009)

Comparison of Nonbinary Similarity Coefficients for Similarity Searching, Clustering and Compound Selection. - Aysha Al Khalifa; Maciej Haranczyk; John D. Holliday (J. Chem. Inf. Model., 2009)

Turbo similarity searching: Effect of fingerprint and dataset on virtual-screening performance. - Eleanor J. Gardiner; Valerie J. Gillet; Maciej Haranczyk; Jérôme Hert; John D. Holliday; Nurul Malim; Yogendra Patel; Peter Willett 002 (Stat. Anal. Data Min., 2009)

Combinatorial-computational-chemoinformatics (C3) approach to finding and analyzing low-energy tautomers. - Maciej Haranczyk; Maciej Gutowski (J. Comput. Aided Mol. Des., 2010)

Chemical Hieroglyphs: Abstract Depiction of Complex Void Space Topology of Nanoporous Materials. - Kevin Theisen; Berend Smit; Maciej Haranczyk (J. Chem. Inf. Model., 2010)

Topology-based Visualization of Transformation Pathways in Complex Chemical Systems. - Kenes Beketayev; Gunther H. Weber; Maciej Haranczyk; Peer-Timo Bremer; Mario Hlawitschka; Bernd Hamann (Comput. Graph. Forum, 2011)

Accelerating analysis of void space in porous materials on multicore and GPU platforms. - Richard L. Martin 001; Prabhat; David Donofrio; James A. Sethian; Maciej Haranczyk (Int. J. High Perform. Comput. Appl., 2012)

Combinatorial × Computational × Cheminformatics (C3) Approach to Characterization of Congeneric Libraries of Organic Pollutants. - Maciej Haranczyk; Piotr Urbaszek; Esmond G. Ng; Tomasz Puzyn (J. Chem. Inf. Model., 2012)

Addressing Challenges of Identifying Geometrically Diverse Sets of Crystalline Porous Materials. - Richard L. Martin 001; Berend Smit; Maciej Haranczyk (J. Chem. Inf. Model., 2012)

PyDII: A python framework for computing equilibrium intrinsic point defect concentrations and extrinsic solute site preferences in intermetallic compounds. - Hong Ding; Bharat Medasani; Wei Chen 043; Kristin A. Persson; Maciej Haranczyk; Mark Asta (Comput. Phys. Commun., 2015)

pyIAST: Ideal adsorbed solution theory (IAST) Python package. - Cory M. Simon; Berend Smit; Maciej Haranczyk (Comput. Phys. Commun., 2016)

PyCDT: A Python toolkit for modeling point defects in semiconductors and insulators. - Danny Broberg; Bharat Medasani; Nils E. R. Zimmermann; Guodong Yu; Andrew Canning; Maciej Haranczyk; Mark Asta; Geoffroy Hautier (Comput. Phys. Commun., 2018)

Robust Topological Descriptors for Machine Learning Prediction of Guest Adsorption in Nanoporous Materials. - Aditi S. Krishnapriyan; Maciej Haranczyk; Dmitriy Morozov (CoRR, 2020)

Model-Based Reinforcement Learning Control of Reaction-Diffusion Problems. - Christina Schenk; Aditya Vasudevan; Maciej Haranczyk; Ignacio Romero (CoRR, 2024)

tda-segmentor: A tool to extract and analyze local structure and porosity features in porous materials. - Aditya Vasudevan; Jorge Zorrilla Prieto; Sergei Zorkaltsev; Maciej Haranczyk (Comput. Phys. Commun., 2024)