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| 1. | Tuned range-separated hybrid functionals in the symmetry-adapted perturbation theory
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JOURNAL OF CHEMICAL PHYSICS Tom 141 r. 2014, str. 1-9 (Artykuł) Micha Hapka, Łukasz Rajchel, Marcin Modrzejewski, Grzegorz Chałasiński, Małgorzata Szcześniak | |
| 2. | 3-Bromopyridine As a Sixth Ligand in Sulfoxide-Based Hoveyda Complexes: A Study on Catalytic Properties
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ORGANOMETALLICS Tom 32 Nr 7 r. 2013, str. 2192-2198 (Artykuł) Karolina Żukowska, Anna Szadkowska, Bartosz Trzaskowski, Aleksandra Pazio, Łukasz Pączek, Krzysztof Woźniak, Karol Grela | |
| 3. | A coupled cluster treatment of intramonomer electron correlation within symmetry-adapted perturbation theory - benchmark calculations and a comparison with a density-functional theory description
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MOLECULAR PHYSICS Tom 111 Nr 24 r. 2013, str. 3705-3715 (Artykuł) Tatiana Korona | |
| 4. | A structure-based model fails to probe the mechanical unfolding pathways of the titin I27 domain
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JOURNAL OF CHEMICAL PHYSICS Tom 139 r. 2013, str. 1-10 (Artykuł) Maksim Kouza, Chin-Kun Hu, Mai Suan Li, Andrzej Koliński | |
| 5. | BASECOL2012: A collisional database repository and web service within the Virtual Atomic and Molecular Data Centre (VAMDC)
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ASTRONOMY & ASTROPHYSICS Tom 553 r. 2013, str. 1-14 (Artykuł) M. Dubernet, M. Alexander, Y. Ba, N. Balakrishnan, C. Balança, C. Ceccarelli, J. Cernicharo, F. Daniel, F. Dayou, M. Doronin, F. Dumouchel, A. Faure, N. Feautrier, D. Flower, A. Grosjean, P. Halvick, J. Klos, F. Lique, G. McBane, S. Marinakis, N. Moreau, Robert Moszyński, D. Neufeld, E. Roueff, P. Schilke, A. Spielfiedel, P. Stancil, T. Stoecklin, J. Tennyson, B. Yang, A. Vasserot, L. Wiesenfeld | |
| 6. | Benzoxaborolate ligands in group 13 metal complexes
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JOURNAL OF ORGANOMETALLIC CHEMISTRY Tom 732 r. 2013, str. 8-14 (Artykuł) Eliza Jaśkowska, Iwona Justyniak, Michał Cyrański, Agnieszka Adamczyk-Woźniak, Andrzej Sporzyński, Ewa Zygadło-Monikowska, Wanda Ziemkowska | |
| 7. | Bis(L-serinium) oxalate dihydrate: polymorph II
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ACTA CRYSTALLOGRAPHICA SECTION E-STRUCTURE REPORTS ONLINE Tom 69 r. 2013, str. 1667-1668 (Artykuł) Marta Kulik, Aleksandra Pazio, Krzysztof Woźniak | |
| 8. | CABS-flex: server for fast simulation of protein structure fluctuations
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NUCLEIC ACIDS RESEARCH Tom 41 r. 2013, str. 427-431 (Artykuł) M Jamróz, Andrzej Koliński, Sebastian Kmiecik | |
| 9. | CABS-fold: server for the de novo and consensus-based prediction of protein structure
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NUCLEIC ACIDS RESEARCH Tom 41 r. 2013, str. 406-411 (Artykuł) Maciej Błaszczyk, M Jamróz, Sebastian Kmiecik, Andrzej Koliński | |
| 10. | Capturing the elusive aromaticity of bicalicene
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PHYSICAL CHEMISTRY CHEMICAL PHYSICS Tom 15 r. 2013, str. 3286-3293 (Artykuł) Wojciech Oziminski, Marcin Palusiak, Justyna Dominikowska, Tadeusz Krygowski, Remco Havenith, Christopher Gibson, Patrcik Fowler | |
| 11. | Chemical reactions of ultracold alkali-metal dimers in the lowest-energy 3∑ state
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PHYSICAL REVIEW A Tom 88 r. 2013, str. 1-4 (Artykuł) Michał Tomza, Kirk Madison, Robert Moszyński, Roman Krems | |
| 12. | ClusCo: clustering and comparison of protein models
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BMC BIOINFORMATICS Tom 14 r. 2013, str. 62-62 (Artykuł) Michał Jamróz, Andrzej Koliński | |
| 13. | CLUSTERGEN: a program for molecular cluster generation from crystallographic data
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JOURNAL OF APPLIED CRYSTALLOGRAPHY Tom 46 r. 2013, str. 540-543 (Artykuł) Radosław Kamiński, Katarzyna Jarzembska, Sławomir Domagała | |
| 14. | Combining Coarse-Grained Protein Models with Replica-Exchange All-Atom Molecular Dynamics
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INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES Tom 14 Nr 5 r. 2013, str. 9893-9905 (Artykuł) Jacek Wabik, Sebastian Kmiecik, Dominik Gront, Maksim Kouza, Andrzej Koliński | |
| 15. | Comparative studies on CH…F- hydrogen bond formation in benzene and exocyclically substituted pentafulvene derivatives
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JOURNAL OF PHYSICAL ORGANIC CHEMISTRY Tom 26 Nr 7 r. 2013, str. 575-582 (Artykuł) Wojciech Ozimiński, Tadeusz Krygowski | |
| 16. | Complexes of 4-substituted phenolates with HF and HCN: energy decomposition and electronic structure analyses of hydrogen bonding
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JOURNAL OF COMPUTATIONAL CHEMISTRY Tom 34 Nr 8 r. 2013, str. 696-705 (Artykuł) Halina Szatyłowicz, Tadeusz Krygowski, Celia Guerra, F. Matthias Bickelhaupt | |
| 17. | Consistent View of Protein Fluctuations from All-Atom Molecular Dynamics and Coarse-Grained Dynamics with Knowledge-Based Force-Field
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JOURNAL OF CHEMICAL THEORY AND COMPUTATION Tom 9 Nr 1 r. 2013, str. 119-125 (Artykuł) Michał Jamróz, Modesto Orozco, Andrzej Koliński, Sebastian Kmiecik | |
| 18. | Density-Dependent Onset of the Long-Range Exchange: A Key to Donor–Acceptor Properties
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JOURNAL OF PHYSICAL CHEMISTRY A Tom 117 Nr 45 r. 2013, str. 11580-11586 (Artykuł) Marcin Modrzejewski, Łukasz Rajchel, Małgorzata Szczęśniak, Grzegorz Chałasiński | |
| 19. | Dinuclear vanadium, copper, manganese and titanium complexes containing O,O,N-dichelating ligands: Synthesis, crystal structure and catalytic activity
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INORGANICA CHIMICA ACTA Tom 406 r. 2013, str. 241-250 (Artykuł) Hassan Hosseini-Monfared, Nasim Asghari-Lalami, Aleksandra Pazio, Krzysztof Woźniak, Christoph Janiak | |
| 20. | Distributions of amino acids suggest that certain residue types more effectively determine protein secondary structure
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JOURNAL OF MOLECULAR MODELING Tom 19 r. 2013, str. 4337-4348 (Artykuł) Saras Saraswathi, J. Fernández-Martínez, Andrzej Koliński, Robert Jernigan, Andrzej Kloczkowski | |
| 21. | Evolutionary Algorithm in the Optimization of a Coarse-Grained Force Field
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JOURNAL OF CHEMICAL THEORY AND COMPUTATION Tom 9 Nr 11 r. 2013, str. 4874-4889 (Artykuł) Filip Leonarski, Fabio Trovato, Valentina Tozzini, Andrzej Leś, Joanna Trylska | |
| 22. | Evolutionary algorithm in the optimization of a coarse-grained force field
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JOURNAL OF CHEMICAL THEORY AND COMPUTATION Tom 9 Nr 11 r. 2013, str. 4874-4889 (Artykuł) Filip Leonarski, Fabio Trovato, Valentina Tozzini, Andrzej Leś, Joanna Trylska | |
| 23. | Femtosecond two-photon photoassociation of hot magnesium atoms: A quantum dynamical study using thermal random phase wavefunctions
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JOURNAL OF CHEMICAL PHYSICS Tom 139 r. 2013, str. 164124-164124 (Artykuł) Saieswari Amaran, Ronnie Kosloff, Michał Tomza, Wojciech Skomorowski, Filip Pawlowski, Robert Moszyński, Leonid Rybak, Liat Levin, Zohar Amitay, Martin Berglund, Daniel Reich, Christiane Koch | |
| 24. | First-principle interaction potentials for metastable He(3S) and Ne(3P) with closed-shell molecules: Application to Penning-ionizing systems
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JOURNAL OF CHEMICAL PHYSICS Tom 139 r. 2013, str. 1-7 (Artykuł) Michał Hapka, Grzegorz Chałasiński, Jacek Klos, Piotr Żuchowski | |
| 25. | Heteroleptic (2-Fluoro-3-pyridyl)arylborinic 8‑Oxyquinolinates for the Potential Application in Organic Light-Emitting Devices
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INORGANIC CHEMISTRY Tom 52 Nr 19 r. 2013, str. 10846-10859 (Artykuł) Grzegorz Wesela-Bauman, Paulina Ciećwierz, Krzysztof Durka, Sergiusz Luliński, Janusz Serwatowski, Krzysztof Woźniak | |