Maciej Haranczyk - researchr alias

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Viewing Publication 1 - 15 from 15

2018

PyCDT: A Python toolkit for modeling point defects in semiconductors and insulatorsDanny Broberg, Bharat Medasani, Nils E. R. Zimmermann, Guodong Yu, Andrew Canning, Maciej Haranczyk, Mark Asta, Geoffroy Hautier. cphysics, 226:165-179, 2018. [doi]

2016

pyIAST: Ideal adsorbed solution theory (IAST) Python packageCory M. Simon, Berend Smit, Maciej Haranczyk. cphysics, 200:364-380, 2016. [doi]

2015

PyDII: A python framework for computing equilibrium intrinsic point defect concentrations and extrinsic solute site preferences in intermetallic compoundsHong Ding, Bharat Medasani, Wei Chen, Kristin A. Persson, Maciej Haranczyk, Mark Asta. cphysics, 193:118-123, 2015. [doi]

2012

2010

Combinatorial-computational-chemoinformatics (C:::3:::) approach to finding and analyzing low-energy tautomersMaciej Haranczyk, Maciej Gutowski. jcamd, 24(6-7):627-638, 2010. [doi]

Chemical Hieroglyphs: Abstract Depiction of Complex Void Space Topology of Nanoporous MaterialsKevin Theisen, Berend Smit, Maciej Haranczyk. jcisd, 50(4):461-469, 2010. [doi]

2009

2008

Structure and singly occupied molecular orbital analysis of anionic tautomers of guanineMaciej Haranczyk, John D. Holliday, Peter Willett 0002, Maciej Gutowski. jcc, 29(8):1277-1291, 2008. [doi]

Comparison of Similarity Coefficients for Clustering and Compound SelectionMaciej Haranczyk, John D. Holliday. jcisd, 48(3):498-508, 2008. [doi]

Calculation of Quantum-Mechanical Descriptors for QSPR at the DFT Level: Is It Necessary?Tomasz Puzyn, Noriyuki Suzuki, Maciej Haranczyk, Janusz Rak. jcisd, 48(6):1174-1180, 2008. [doi]

2007

Quantum Mechanical Energy-Based Screening of Combinatorially Generated Library of Tautomers. TauTGen: A Tautomer Generator ProgramMaciej Haranczyk, Maciej Gutowski. jcisd, 47(2):686-694, 2007. [doi]

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