Maciej Haranczyk

According to our database, Maciej Haranczyk authored at least 19 papers between 2007 and 2024.

Collaborative distances:

• Dijkstra number of four.
• Erdős number of four.

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

Model-Based Reinforcement Learning Control of Reaction-Diffusion Problems.

Christina Schenk, Aditya Vasudevan, Maciej Haranczyk, Ignacio Romero

CoRR, 2024

2020

Robust Topological Descriptors for Machine Learning Prediction of Guest Adsorption in Nanoporous Materials.

Aditi S. Krishnapriyan, Maciej Haranczyk, Dmitriy Morozov

CoRR, 2020

2018

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

2016

pyIAST: Ideal adsorbed solution theory (IAST) Python package.

Cory M. Simon, Berend Smit, Maciej Haranczyk

Comput. Phys. Commun., 2016

2015

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, Kristin A. Persson, Maciej Haranczyk, Mark Asta

Comput. Phys. Commun., 2015

2012

Addressing Challenges of Identifying Geometrically Diverse Sets of Crystalline Porous Materials.

Richard L. Martin, Berend Smit, Maciej Haranczyk

J. Chem. Inf. Model., 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

Accelerating analysis of void space in porous materials on multicore and GPU platforms.

Richard L. Martin, Prabhat, David Donofrio, James A. Sethian, Maciej Haranczyk

Int. J. High Perform. Comput. Appl., 2012

2011

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

2010

Chemical Hieroglyphs: Abstract Depiction of Complex Void Space Topology of Nanoporous Materials.

Kevin Theisen, Berend Smit, Maciej Haranczyk

J. Chem. Inf. Model., 2010

Combinatorial-computational-chemoinformatics (C³) approach to finding and analyzing low-energy tautomers.

Maciej Haranczyk, Maciej Gutowski

J. Comput. Aided Mol. Des., 2010

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

Stat. Anal. Data Min., 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

Comparison of some representative density functional theory and wave function theory methods for the studies of amino acids.

Wenbo Yu, Lei Liang, Zijing Lin, Sanliang Ling, Maciej Haranczyk, Maciej Gutowski

J. Comput. Chem., 2009

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 Similarity Coefficients for Clustering and Compound Selection.

Maciej Haranczyk, John D. Holliday

J. Chem. Inf. Model., 2008

Structure and singly occupied molecular orbital analysis of anionic tautomers of guanine.

Maciej Haranczyk, John D. Holliday, Peter Willett, Maciej Gutowski

J. Comput. Chem., 2008

2007

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