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List of works by Maciej Haranczyk

Accelerating QM/MM free energy calculations: representing the surroundings by an updated mean charge distribution

scientific article published on 16 April 2008

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

Accurate Characterization of the Pore Volume in Microporous Crystalline Materials.

scientific article published on 21 June 2017

Addressing challenges of identifying geometrically diverse sets of crystalline porous materials

scientific article published in December 2011

Adiabatically bound valence anions of guanine

scientific article published on 4 December 2007

Adsorption and diffusion in zeolites: the pitfall of isotypic crystal structures

Algorithms and tools for high-throughput geometry-based analysis of crystalline porous materials

article by Thomas F. Willems et al published February 2012 in Microporous and Mesoporous Materials

Anion of the formic acid dimer as a model for intermolecular proton transfer induced by a pi* excess electron

scientific article published on 01 May 2005

Are mixed explicit/implicit solvation models reliable for studying phosphate hydrolysis? A comparative study of continuum, explicit and mixed solvation models

scientific article published in May 2009

Automatic Structure Analysis in High-Throughput Characterization of Porous Materials

scientific article published on 14 October 2010

Barrier-free proton transfer induced by electron attachment to the complexes between 1‐methylcytosine and formic acid

Bound anionic states of adenine.

scholarly article

Calculation of quantum-mechanical descriptors for QSPR at the DFT level: is it necessary?

scientific article

Capturing chemical intuition in synthesis of metal-organic frameworks

scientific article published in Nature Communications

Catalysis models for the enolization of the acetaldehyde radical cation

Characterization and comparison of pore landscapes in crystalline porous materials

scientific article published on 17 June 2013

Chemical hieroglyphs: abstract depiction of complex void space topology of nanoporous materials

scientific article published in April 2010

Combinatorial × computational × cheminformatics (C3) approach to characterization of congeneric libraries of organic pollutants

scientific article

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

scientific article

Communication: Remarkable electrophilicity of the oxalic acid monomer: an anion photoelectron spectroscopy and theoretical study

scientific article

Comparing gas separation performance between all known zeolites and their zeolitic imidazolate framework counterparts

scientific article published on 24 November 2015

Comparison of Similarity Coefficients for Clustering and Compound Selection

scientific article published on 23 February 2008

Comparison of nonbinary similarity coefficients for similarity searching, clustering and compound selection

scientific article published in May 2009

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

scientific article published on 01 March 2009

Computation-Ready, Experimental Metal–Organic Frameworks: A Tool To Enable High-Throughput Screening of Nanoporous Crystals

Computational discovery of a large-imine-cage-based porous molecular material and its application in water desalination

Computationally-Guided Synthetic Control over Pore Size in Isostructural Porous Organic Cages

scientific article published on 20 June 2017

ConGENER – A Tool for Modeling of the Congeneric Sets of Environmental Pollutants

article

Construction and Characterization of Structure Models of Crystalline Porous Polymers

Critical Factors in Computational Characterization of Hydrogen Storage in Metal–Organic Frameworks

Cutting Materials in Half: A Graph Theory Approach for Generating Crystal Surfaces and Its Prediction of 2D Zeolites.

scientific article published on 6 February 2018

Cylindrical projection of electrostatic potential and image analysis tools for damaged DNA: the substitution of thymine with thymine glycol

scientific article published on 29 January 2008

Differences in electrostatic potential around DNA fragments containing adenine and 8-oxo-adenine

scientific article published on 15 December 2006

Direct QSPR: the most efficient way of predicting organic carbon/water partition coefficient (log K OC) for polyhalogenated POPs

article

Discovery of Most Stable Structures of Neutral and Anionic Phenylalanine through Automated Scanning of Tautomeric and Conformational Spaces

scientific article published on 12 September 2013

Effect of excess electron and one water molecule on relative stability of the canonical and zwitterionic tautomers of glycine.

scientific article published in March 2008

Electron-driven acid-base chemistry: proton transfer from hydrogen chloride to ammonia

scientific article

Electrostatic Estimation of Intercalant Jump-Diffusion Barriers Using Finite-Size Ion Models

scientific article published on 10 January 2018

Electrostatic basis for the unidirectionality of the primary proton transfer in cytochrome c oxidase.

scientific article

Electrostatic potential maps of damaged DNA studied by image analysis tools. 8-Oxoguanine and abasic site lesions

scientific article published on 7 January 2009

Estimating persistence of brominated and chlorinated organic pollutants in air, water, soil, and sediments with the QSPR-based classification scheme

article

Evaluating different classes of porous materials for carbon capture

scholarly article by Johanna M. Huck et al published 2014 in Energy and Environmental Science

Exploring frontiers of high surface area metal–organic frameworks

article

Finding adiabatically bound anions of guanine through a combinatorial computational approach

scientific article

From rays to structures: Representation and selection of void structures in zeolites using stochastic methods

Gas Diffusion in a Porous Organic Cage: Analysis of Dynamic Pore Connectivity Using Molecular Dynamics Simulations

article

Global versus local QSPR models for persistent organic pollutants: balancing between predictivity and economy

article

High accuracy geometric analysis of crystalline porous materials

High-Throughput Characterization of Porous Materials Using Graphics Processing Units

scientific article published on 20 April 2012

How do the partitioning properties of polyhalogenated POPs change when chlorine is replaced with bromine?

scientific article published in July 2008

Identification Schemes for Metal–Organic Frameworks To Enable Rapid Search and Cheminformatics Analysis

scientific article published on 13 September 2019

In Silico Design of 2D and 3D Covalent Organic Frameworks for Methane Storage Applications

In Silico Design of Three-Dimensional Porous Covalent Organic Frameworks via Known Synthesis Routes and Commercially Available Species

article

In Silico Discovery of High Deliverable Capacity Metal–Organic Frameworks

In silico design and assembly of cage molecules into porous molecular materials

In silico design of porous polymer networks: high-throughput screening for methane storage materials

scientific article published on 24 March 2014

In silico prediction of MOFs with high deliverable capacity or internal surface area

scientific article published in May 2015

In silico screening of carbon-capture materials

scientific article published on 27 May 2012

Insights into Multi-Objective Design of Metal–Organic Frameworks

article

Intermolecular proton transfer in anionic complexes of uracil with alcohols

scientific article published on 01 July 2005

Intermolecular proton transfer induced by excess electron attachment to adenine(formic acid)n (n=2, 3) hydrogen-bonded complexes

Kinetically tuned dimensional augmentation as a versatile synthetic route towards robust metal-organic frameworks.

scientific article published on 4 December 2014

Large-scale computational screening of zeolites for ethane/ethene separation

scientific article

Mail-Order Metal–Organic Frameworks (MOFs): Designing Isoreticular MOF-5 Analogues Comprising Commercially Available Organic Molecules

article

Materials Genome in Action: Identifying the Performance Limits of Physical Hydrogen Storage

scientific article published on 8 March 2017

Metal-organic framework with optimally selective xenon adsorption and separation

scientific article

Methane storage capabilities of diamond analogues.

scientific article

Modeling Methane Adsorption in Interpenetrating Porous Polymer Networks

Modeling adsorption of brominated, chlorinated and mixed bromo/chloro-dibenzo-p-dioxins on C60 fullerene using Nano-QSPR.

scientific article

Modeling the overall persistence and environmental mobility of sulfur-containing polychlorinated organic compounds

scientific article published in February 2010

Navigating molecular worms inside chemical labyrinths

scientific article

Noble Gas Adsorption in Metal–Organic Frameworks Containing Open Metal Sites

On enumeration of congeners of common persistent organic pollutants

scientific article published on 17 June 2010

On the Flexibility of Metal–Organic Frameworks

scientific article published on 30 January 2014

Optimization-Based Design of Metal-Organic Framework Materials

scientific article published on 16 May 2013

Optimizing nanoporous materials for gas storage

scientific article published on 7 January 2014

Out-of-Oblivion Cage Molecules and Their Porous Crystalline Phases

Photoelectron spectroscopy of adiabatically bound valence anions of rare tautomers of the nucleic acid bases

scientific article published in November 2007

Predicting enthalpy of vaporization for Persistent Organic Pollutants with Quantitative Structure–Property Relationship (QSPR) incorporating the influence of temperature on volatility

Predicting large CO2 adsorption in aluminosilicate zeolites for postcombustion carbon dioxide capture

scientific article

Predicting logarithmic values of the subcooled liquid vapor pressure of halogenated persistent organic pollutants with QSPR: How different are chlorinated and brominated congeners?

article

Progress in ab initio QM/MM free-energy simulations of electrostatic energies in proteins: accelerated QM/MM studies of pKa, redox reactions and solvation free energies

scientific article published on February 2009

PyDII: A python framework for computing equilibrium intrinsic point defect concentrations and extrinsic solute site preferences in intermetallic compounds

Quantum mechanical energy-based screening of combinatorially generated library of tautomers. TauTGen: a tautomer generator program.

scientific article

Rational Design of a Low-Cost, High-Performance Metal-Organic Framework for Hydrogen Storage and Carbon Capture

scientific article published on 16 December 2016

Reliability of environmental fate modeling results for POPs based on various methods of determining the air/water partition coefficient (log KAW)

Scanning electron microscopy image representativeness: morphological data on nanoparticles.

scientific article

Similarity-Driven Discovery of Zeolite Materials for Adsorption-Based Separations

scientific article published on 22 August 2012

Simultaneous Improvement of Mechanical and Fire-Safety Properties of Polymer Composites with Phosphonate-Loaded MOF Additives

scientific article published on 22 May 2019

Solvation free energies of molecules. The most stable anionic tautomers of uracil

scientific article

Stabilization of very rare tautomers of 1-methylcytosine by an excess electron.

scientific article

Structure and energetics of clustered damage sites

scientific article published in October 2005

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

scientific article

Systematic Tuning and Multifunctionalization of Covalent Organic Polymers for Enhanced Carbon Capture

scientific article published on 27 September 2015

The Influence of Intrinsic Framework Flexibility on Adsorption in Nanoporous Materials

scientific article

The anionic (9-methyladenine)-(1-methylthymine) base pair solvated by formic acid. A computational and photoelectron spectroscopy study.

scientific article published on September 2010

The materials genome in action: identifying the performance limits for methane storage

Topology-based Visualization of Transformation Pathways in Complex Chemical Systems

scholarly article by K. Beketayev et al published June 2011 in Computer Graphics Forum: the international journal of the Eurographics Association

Toward Automated Tools for Characterization of Molecular Porosity

scientific article published on 20 December 2018

Toward a Materials Genome Approach for ionic liquids: synthesis guided by ab initio property maps

scientific article published on 13 November 2014

Towards accurate porosity descriptors based on guest-host interactions

scientific article published on 24 March 2016

Towards computational design of zeolite catalysts for CO2 reduction

scientific article published in 2015

Towards stable porous crystalline phases of molecular belts

Understanding Small-Molecule Interactions in Metal-Organic Frameworks: Coupling Experiment with Theory

scientific article published on 28 May 2015

Understanding the effect of side groups in ionic liquids on carbon-capture properties: a combined experimental and theoretical effort

scientific article published on 24 January 2013

Vacancy formation energies in metals: A comparison of MetaGGA with LDA and GGA exchange–correlation functionals

article published in 2015

Valence and dipole-bound anions of the most stable tautomers of guanine.

scientific article published on January 2005

Valence anions in complexes of adenine and 9-methyladenine with formic acid: stabilization by intermolecular proton transfer

scientific article published on 01 February 2007

Visualization of Molecular Orbitals and the Related Electron Densities.

scientific article published in May 2008

What Are the Best Materials To Separate a Xenon/Krypton Mixture?

scholarly article by Cory M. Simon et al published 11 June 2015 in Chemistry of Materials

Xenon Recovery at Room Temperature using Metal-Organic Frameworks.

scientific article

Zeolite screening for the separation of gas mixtures containing SO2, CO2and CO

scientific article published on 01 October 2014

design and screening of hypothetical MOF-74 analogs and their experimental synthesis

article by Matthew Witman et al published 1 September 2016 in Chemical Science

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