Combinatorial–computational–chemoinformatics (C(3)) approach to finding and analyzing low-energy tautomers

Por Haranczyk, Maciej, Gutowski, Maciej
Publicado em 2010

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

Por Haranczyk, Maciej, Gutowski, Maciej, Warshel, Arieh
Publicado em 2008

Accelerating QM/MM Free Energy Calculations: Representing the Surroundings by an Updated Mean Charge Distribution

Por Rosta, Edina, Haranczyk, Maciej, Chu, Zhen T., Warshel, Arieh
Publicado em 2008

Progresses in Ab Initio QM/MM Free Energy Simulations of Electrostatic Energies in Proteins: Accelerated QM/MM Studies of pK(a), Redox Reactions and Solvation Free Energies

Por Kamerlin, Shina C. L., Haranczyk, Maciej, Warshel, Arieh
Publicado em 2009

Bound anionic states of adenine

Por Harańczyk, Maciej, Gutowski, Maciej, Li, Xiang, Bowen, Kit H.
Publicado em 2007

Modeling adsorption of brominated, chlorinated and mixed bromo/chloro-dibenzo-p-dioxins on C(60) fullerene using Nano-QSPR

Por Urbaszek, Piotr, Gajewicz, Agnieszka, Sikorska, Celina, Haranczyk, Maciej, Puzyn, Tomasz
Publicado no Beilstein J Nanotechnol (2017)

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

Por Pisliakov, Andrei V., Sharma, Pankaz K., Chu, Zhen T., Haranczyk, Maciej, Warshel, Arieh
Publicado em 2008

Accurate Characterization of the Pore Volume in Microporous Crystalline Materials

Por Ongari, Daniele, Boyd, Peter G., Barthel, Senja, Witman, Matthew, Haranczyk, Maciej, Smit, Berend
Publicado no Langmuir (2017)

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

Por Witman, Matthew, Ling, Sanliang, Boyd, Peter, Barthel, Senja, Haranczyk, Maciej, Slater, Ben, Smit, Berend
Publicado no ACS Cent Sci (2018)

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

Por Witman, Matthew, Ling, Sanliang, Gladysiak, Andrzej, Stylianou, Kyriakos C., Smit, Berend, Slater, Ben, Haranczyk, Maciej
Publicado no J Phys Chem C Nanomater Interfaces (2016)

The Influence of Intrinsic Framework Flexibility on Adsorption in Nanoporous Materials

Por Witman, Matthew, Ling, Sanliang, Jawahery, Sudi, Boyd, Peter G., Haranczyk, Maciej, Slater, Ben, Smit, Berend
Publicado no J Am Chem Soc (2017)

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

Por Witman, Matthew, Ling, Sanliang, Anderson, Samantha, Tong, Lianheng, Stylianou, Kyriakos C., Slater, Ben, Smit, Berend, Haranczyk, Maciej
Publicado no Chem Sci (2016)

Metal–organic framework with optimally selective xenon adsorption and separation

Por Banerjee, Debasis, Simon, Cory M., Plonka, Anna M., Motkuri, Radha K., Liu, Jian, Chen, Xianyin, Smit, Berend, Parise, John B., Haranczyk, Maciej, Thallapally, Praveen K.
Publicado no Nat Commun (2016)

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

Por Thornton, Aaron W., Simon, Cory M., Kim, Jihan, Kwon, Ohmin, Deeg, Kathryn S., Konstas, Kristina, Pas, Steven J., Hill, Matthew R., Winkler, David A., Haranczyk, Maciej, Smit, Berend
Publicado no Chem Mater (2017)

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

Por Slater, Anna G., Reiss, Paul S., Pulido, Angeles, Little, Marc A., Holden, Daniel L., Chen, Linjiang, Chong, Samantha Y., Alston, Ben M., Clowes, Rob, Haranczyk, Maciej, Briggs, Michael E., Hasell, Tom, Day, Graeme M., Cooper, Andrew I.
Publicado no ACS Cent Sci (2017)