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1

Capturing chemical intuition in synthesis of metal-organic frameworks

Moosavi, Seyed Mohamad, Chidambaram, Arunraj, Talirz, Leopold, Haranczyk, Maciej, Stylianou, Kyriakos C., Smit, Berend

Journal:

Nature Communications

Year:

2019

Language:

english

File:

PDF, 4.07 MB

english, 2019

2

pyIAST: Ideal adsorbed solution theory (IAST) Python package

Simon, Cory M., Smit, Berend, Haranczyk, Maciej

Journal:

Computer Physics Communications

Year:

2015

Language:

english

File:

PDF, 2.70 MB

english, 2015

3

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

Simon, Cory M., Mercado, Rocio, Schnell, Sondre K., Smit, Berend, Haranczyk, Maciej

Journal:

Chemistry of Materials

Year:

2015

Language:

english

File:

PDF, 4.91 MB

english, 2015

4

IDEAL:Images AcrossDomains,Experiments,Algorithms andLearning

Ushizima, Daniela M., Bale, Hrishikesh A., Bethel, E. Wes, Ercius, Peter, Helms, Brett A., Krishnan, Harinarayan, Grinberg, Lea T., Haranczyk, Maciej, Macdowell, Alastair A., Odziomek, Katarzyna, Park

Journal:

JOM Journal of the Minerals, Metals and Materials Society

Year:

2016

Language:

english

File:

PDF, 2.40 MB

english, 2016

5

Computer-Aided Search for Materials to Store Natural Gas for Vehicles

Simon, Cory M., Kim, Jihan, Gomez-Gualdron, Diego A., Chung, Yongchul G., Martin, Richard L., Mercado, Rocio, Deem, Michael W., Gunter, Dan, Haranczyk, Maciej, Snurr, Randall Q., Smit, Berend

Journal:

Frontiers for Young Minds

Year:

2015

Language:

english

File:

PDF, 2.48 MB

english, 2015

6

Advances, Updates, and Analytics for the Computation-Ready, Experimental Metal–Organic Framework Database: CoRE MOF 2019

Chung, Yongchul G., Haldoupis, Emmanuel, Bucior, Benjamin J., Haranczyk, Maciej, Lee, Seulchan, Zhang, Hongda, Vogiatzis, Konstantinos D., Milisavljevic, Marija, Ling, Sanliang, Camp, Jeffrey S., Slat

Journal:

Journal of Chemical & Engineering Data

Year:

2019

Language:

english

File:

PDF, 2.65 MB

english, 2019

7

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

Witman, Matthew, Ling, Sanliang, Boyd, Peter, Barthel, Senja, Haranczyk, Maciej, Slater, Ben, Smit, Berend

Journal:

ACS Central Science

Year:

2018

Language:

english

File:

PDF, 3.70 MB

english, 2018

8

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

Thomas F. Willems, Chris H. Rycroft, Michaeel Kazi, Juan C. Meza, Maciej Haranczyk

Journal:

Microporous and Mesoporous Materials

Year:

2012

Language:

english

File:

PDF, 1.01 MB

english, 2012

9

Visualization of Molecular Orbitals and the Related Electron Densities

Haranczyk, Maciej, Gutowski, Maciej

Journal:

Journal of Chemical Theory and Computation

Year:

2008

Language:

english

File:

PDF, 906 KB

english, 2008

10

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

Medasani, Bharat, Haranczyk, Maciej, Canning, Andrew, Asta, Mark

Journal:

Computational Materials Science

Year:

2015

Language:

english

File:

PDF, 1.20 MB

english, 2015

11

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

Martin, Richard L., Simon, Cory M., Medasani, Bharat, Britt, David K., Smit, Berend, Haranczyk, Maciej

Journal:

The Journal of Physical Chemistry C

Year:

2014

Language:

english

File:

PDF, 4.71 MB

english, 2014

12

Excess Electron Attachment Induces Barrier-Free Proton Transfer in Binary Complexes of Uracil with H 2 Se and H 2 S but Not with H 2 O

Harańczyk, Maciej, Bachorz, Rafał, Rak, Janusz, Gutowski, Maciej, Radisic, Dunja, Stokes, Sarah T., Nilles, J. Michael, Bowen, Kit H.

Journal:

Journal of Physical Chemistry B

Year:

2003

Language:

english

File:

PDF, 230 KB

english, 2003

13

In Silico Discovery of High Deliverable Capacity Metal–Organic Frameworks

Bao, Yi, Martin, Richard L., Simon, Cory M., Haranczyk, Maciej, Smit, Berend, Deem, Michael W.

Journal:

The Journal of Physical Chemistry C

Year:

2015

Language:

english

File:

PDF, 14.72 MB

english, 2015

14

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

Haranczyk, Maciej, Gutowski, Maciej

Journal:

The Journal of Chemical Physics

Year:

2008

Language:

english

File:

PDF, 734 KB

english, 2008

15

Impact of the strength and spatial distribution of adsorption sites on methane deliverable capacity in nanoporous materials

Gómez-Gualdrón, Diego A., Simon, Cory M., Lassman, William, Chen, David, Martin, Richard L., Haranczyk, Maciej, Farha, Omar K., Smit, Berend, Snurr, Randall Q.

Journal:

Chemical Engineering Science

Year:

2016

Language:

english

File:

PDF, 3.77 MB

english, 2016

16

Towards accurate porosity descriptors based on guest-host interactions

Paik, Dooam, Haranczyk, Maciej, Kim, Jihan

Journal:

Journal of Molecular Graphics and Modelling

Year:

2016

Language:

english

File:

PDF, 2.13 MB

english, 2016

17

Predicting defect behavior in B2 intermetallics by merging ab initio modeling and machine learning

Medasani, Bharat, Gamst, Anthony, Ding, Hong, Chen, Wei, Persson, Kristin A, Asta, Mark, Canning, Andrew, Haranczyk, Maciej

Journal:

npj Computational Materials

Year:

2016

Language:

english

File:

PDF, 1.20 MB

english, 2016

18

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

Bernabei, Marco, Pérez-Soto, Raúl, Gomez Garcia, Ismael, Haranczyk, Maciej

Journal:

Mol. Syst. Des. Eng.

Year:

2018

Language:

english

File:

PDF, 1.66 MB

english, 2018

19

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

Maciej Haranczyk, John Holliday, Peter Willett, Maciej Gutowski

Journal:

Journal of Computational Chemistry

Year:

2008

Language:

english

File:

PDF, 631 KB

english, 2008

20

Characterization and comparison of pore landscapes in crystalline porous materials

Pinheiro, Marielle, Martin, Richard L., Rycroft, Chris H., Jones, Andrew, Iglesia, Enrique, Haranczyk, Maciej

Journal:

Journal of Molecular Graphics and Modelling

Year:

2013

Language:

english

File:

PDF, 2.85 MB

english, 2013

21

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

Holden, Daniel, Jelfs, Kim E., Trewin, Abbie, Willock, David J., Haranczyk, Maciej, Cooper, Andrew I.

Journal:

The Journal of Physical Chemistry C

Year:

2014

Language:

english

File:

PDF, 7.83 MB

english, 2014

22

Evaluating different classes of porous materials for carbon capture

Huck, Johanna M., Lin, Li-Chiang, Berger, Adam H., Shahrak, Mahdi Niknam, Martin, Richard L., Bhown, Abhoyjit S., Haranczyk, Maciej, Reuter, Karsten, Smit, Berend

Journal:

Energy & Environmental Science

Year:

2014

Language:

english

File:

PDF, 2.06 MB

english, 2014

23

Excess Electron Attachment Induces Barrier-Free Proton Transfer in Anionic Complexes of Thymine and Uracil with Formic Acid

Harańczyk, Maciej, Da̧bkowska, Iwona, Rak, Janusz, Gutowski, Maciej, Nilles, J. Michael, Stokes, Sarah, Radisic, Dunja, Bowen, Kit H.

Journal:

Journal of Physical Chemistry B

Year:

2004

Language:

english

File:

PDF, 82 KB

english, 2004

24

Finding Adiabatically Bound Anions of Guanine through a Combinatorial Computational Approach

Maciej Harańczyk, Maciej Gutowski

Journal:

Angewandte Chemie

Year:

2005

Language:

english

File:

PDF, 107 KB

english, 2005

25

Differences in electrostatic potential around DNA fragments containing adenine and 8-oxo-adenine: An analysis based on regular cylindrical projection

Maciej Harańczyk, John H. Miller, Maciej Gutowski

Journal:

Journal of Molecular Graphics and Modelling

Year:

2007

Language:

english

File:

PDF, 539 KB

english, 2007

26

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

Maciej Haranczyk, Maciej Gutowski

Journal:

Journal of Computer-Aided Molecular Design

Year:

2010

Language:

english

File:

PDF, 438 KB

english, 2010

27

Calculation of Quantum-Mechanical Descriptors for QSPR at the DFT Level: Is It Necessary?

Puzyn, Tomasz, Suzuki, Noriyuki, Haranczyk, Maciej, Rak, Janusz

Journal:

Journal of Chemical Information and Modeling

Year:

2008

Language:

english

File:

PDF, 410 KB

english, 2008

28

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

Agnieszka Gajewicz, Maciej Haranczyk, Tomasz Puzyn

Journal:

Atmospheric Environment

Year:

2010

Language:

english

File:

PDF, 589 KB

english, 2010

29

In silico Design of Porous Polymer Networks: High-Throughput Screening for Methane Storage Materials

Martin, Richard L., Simon, Cory M., Smit, Berend, Haranczyk, Maciej

Journal:

Journal of the American Chemical Society

Year:

2014

Language:

english

File:

PDF, 1.01 MB

english, 2014

30

Finding Adiabatically Bound Anions of Guanine through a Combinatorial Computational Approach

Maciej Harańczyk, Maciej Gutowski

Journal:

Angewandte Chemie International Edition

Year:

2005

Language:

english

File:

PDF, 107 KB

english, 2005

31

Toward crystalline porosity estimators for porous molecules

GÃ³mez GarcÃa, Ismael, Haranczyk, Maciej

Journal:

Year:

2020

File:

PDF, 2.66 MB

2020

32

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

Dr. Richard L. Martin, Thomas F. Willems, Li-Chiang Lin, Dr. Jihan Kim, Joseph A. Swisher, Prof. Dr. Berend Smit, Dr. Maciej Haranczyk

Journal:

Year:

2012

Language:

english

File:

PDF, 2.00 MB

english, 2012

33

Predicting Large CO 2 Adsorption in Aluminosilicate Zeolites for Postcombustion Carbon Dioxide Capture

Kim, Jihan, Lin, Li-Chiang, Swisher, Joseph A., Haranczyk, Maciej, Smit, Berend

Journal:

Journal of the American Chemical Society

Year:

2012

Language:

english

File:

PDF, 866 KB

english, 2012

34

On enumeration of congeners of common persistent organic pollutants

Maciej Haranczyk, Tomasz Puzyn, Esmond G. Ng

Journal:

Environmental Pollution

Year:

2010

Language:

english

File:

PDF, 123 KB

english, 2010

35

Cover Picture: Similarity-Driven Discovery of Zeolite Materials for Adsorption-Based Separations (ChemPhysChem 16/2012)

Martin, Richard L., Willems, Thomas F., Lin, Li-Chiang, Kim, Jihan, Swisher, Joseph A., Smit, Berend, Haranczyk, Maciej

Journal:

Year:

2012

File:

PDF, 734 KB

2012

36

Comparison of Nonbinary Similarity Coefficients for Similarity Searching, Clustering and Compound Selection

Khalifa, Aysha Al, Haranczyk, Maciej, Holliday, John

Journal:

Journal of Chemical Information and Modeling

Year:

2009

Language:

english

File:

PDF, 1.83 MB

english, 2009

37

Progress in Ab Initio QM/MM Free-Energy Simulations of Electrostatic Energies in Proteins: Accelerated QM/MM Studies of p K a , Redox Reactions and Solvation Free Energies †

Kamerlin, Shina C. L., Haranczyk, Maciej, Warshel, Arieh

Journal:

Journal of Physical Chemistry B

Year:

2009

Language:

english

File:

PDF, 1.65 MB

english, 2009

38

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

Jagiello, Karolina, Sosnowska, Anita, Walker, Sharnek, Haranczyk, Maciej, Gajewicz, Agnieszka, Kawai, Toru, Suzuki, Noriyuki, Leszczynski, Jerzy, Puzyn, Tomasz

Journal:

Structural Chemistry

Year:

2014

Language:

english

File:

PDF, 545 KB

english, 2014

39

Gaseous Arginine Conformers and Their Unique Intramolecular Interactions

Ling, Sanliang, Yu, Wenbo, Huang, Zhijian, Lin, Zijing, Harañczyk, Maciej, Gutowski, Maciej

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 316 KB

english, 2006

40

Accurate Characterization of the Pore Volume in Microporous Crystalline Materials

Ongari, Daniele, Boyd, Peter G, Barthel, Senja, Witman, Matthew, Haranczyk, Maciej, Smit, Berend

Journal:

Year:

2017

Language:

english

File:

PDF, 3.54 MB

english, 2017

41

Computational Screening of Nanoporous Materials for Hexane and Heptane Isomer Separation

Chung, Yongchul G., Bai, Peng, Haranczyk, Maciej, Leperi, Karson T., Li, Peng, Zhang, Hongda, Wang, Timothy C., Duerinck, Tim, You, Fengqi, Hupp, Joseph T., Farha, Omar K., Siepmann, J. Ilja, Snurr, R

Journal:

Chemistry of Materials

Year:

2017

Language:

english

File:

PDF, 1.75 MB

english, 2017

42

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

Journal:

Journal of Computational Chemistry

Year:

2009

Language:

english

File:

PDF, 605 KB

english, 2009

43

Insights into Multi-Objective Design of Metal–Organic Frameworks

Martin, Richard Luis, Haranczyk, Maciej

Journal:

Crystal Growth & Design

Year:

2013

Language:

english

File:

PDF, 1.43 MB

english, 2013

44

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

Ko, Yeon Jae, Wang, Haopeng, Radisic, Dunja, Stokes, Sarah T., Eustis, Soren N., Bowen, Kit H., Mazurkiewicz, Kamil, Storoniak, Piotr, Kowalczyk, Arkadiusz, Haranczyk, Maciej, Gutowski, Maciej, Rak, J

Journal:

Molecular Physics

Year:

2010

Language:

english

File:

PDF, 956 KB

english, 2010

45

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

Bao, Yi, Martin, Richard L., Haranczyk, Maciej, Deem, Michael W.

Journal:

Physical Chemistry Chemical Physics

Year:

2015

Language:

english

File:

PDF, 6.07 MB

english, 2015

46

Comparison of Similarity Coefficients for Clustering and Compound Selection

Haranczyk, Maciej, Holliday, John

Journal:

Journal of Chemical Information and Modeling

Year:

2008

Language:

english

File:

PDF, 263 KB

english, 2008

47

How Do the Partitioning Properties of Polyhalogenated POPs Change When Chlorine Is Replaced with Bromine?

Puzyn, Tomasz, Suzuki, Noriyuki, Haranczyk, Maciej

Journal:

Environmental Science & Technology

Year:

2008

Language:

english

File:

PDF, 1.36 MB

english, 2008

48

High accuracy geometric analysis of crystalline porous materials

Pinheiro, Marielle, Martin, Richard L., Rycroft, Chris H., Haranczyk, Maciej

Journal:

Year:

2013

Language:

english

File:

PDF, 427 KB

english, 2013

49

Tunable Porosity through Cooperative Diffusion in a Multicomponent Porous Molecular Crystal

Manurung, Rex, Holden, Daniel, Miklitz, Marcin, Chen, Linjiang, Hasell, Tom, Chong, Samantha Y., Haranczyk, Maciej, Cooper, Andrew I., Jelfs, Kim E.

Journal:

The Journal of Physical Chemistry C

Year:

2015

Language:

english

File:

PDF, 4.23 MB

english, 2015

50

Towards stable porous crystalline phases of molecular belts

Bernabei, Marco, Pérez-Soto, Raúl, Gómez García, Ismael, Haranczyk, Maciej

Journal:

Year:

2017

Language:

english

File:

PDF, 2.00 MB

english, 2017

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