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logo konferencji CTTC9
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Conference program

Sunday, September 1st

19:00 - 21:00 Welcome reception

the "U Pęcherza" cafeteria, Collegium Maius, Jagiellońska 15; entrance from the Św. Anny Street

Monday, September 2nd

9:00 - 9:10 Opening of the conference
Session I Chair: T. Clark
9:10 - 9:45 D. R. Salahub Towards ML-accelerated discovery of nanocatalytic materials and mechanisms
9:45 - 10:20 D. Marx Coupled cluster path integral simulations enabled by machine learning: Liquid water at CCSD(T) accuracy
10:20 - 10:55 P. Dopieralski, D. Marx Computational mechanochemistry ab initio molecular dynamics perspective
10:55 - 11:40 Conference photo and coffee break
Session II Chair: K. Pernal
11:40 - 12:15 T. Brinck Analysis of chemical interactions in molecular and extended systems using molecular surface properties
12:15 - 12:50 J. Autschbach Chemical bonding and molecular properties
12:50 - 13:10 J. Spałek, M. Hendzel, M. Fidrysiak, E. Brocławik Rigorous analysis of extended Heitler-London model of chemical bonding
13:10 - 14:40 Lunch break
  Quantum Chemistry
Session III Chair: D. Marx
14:40 - 15:15 M. Musiał Three-valence sector of the intruder-free Fock space multireference coupled cluster method in the studies of excited states
15:15 - 15:50 M. Lesiuk Approximate coupled cluster models based on tensor decompositon techniques
15:50 - 16:10 S. Ahmadkhani, K. Boguslawski, P. Tecmer Electronic spectra and related properties from linear response pCCD-based methods
16:10 - 16:40 Coffee break
Session IV Chair: D. R. Salahub
16:40 - 17:15 P. Piecuch, K. Gururangan, J. E. Deustua, A. Chakraborty, S. H. Yuwono, S. S. Priyadarsini, J. Shen Converging high-level coupled-cluster energetics with semi-stochastic, CIPSI-driven, and adaptive CC(P;Q) methods
17:15 - 17:50 K. Boguslawski Simplified coupled cluster models for organic electronics
17:50 - 18:10 M. Radoń, G. Drabik, J. Szklarzewicz New benchmark set for spin-state energetics of mononuclear first-row transition metal complexes
18:10 - 18:30 N. Rogoża, N. Wiszowska, C. Sikorska Superatoms for redox applications
  AI viewpoint on the 1st day of CTTC

Tuesday, September 3rd

Session V Chair: M. Musiał
9:00 - 9:35 T. Clark, M. Hennemann Semiempirical configuration interaction: Time for a revival?
9:35 - 10:10 J.-M. Mewes, L. Kunze, T. Froitzheim Time-independent density functional theory: Toward an accurate, robust and versatile description of molecular charge-transfer with state-specific methods
10:10 - 10:30 M. Sierka, M. Sharma A practical and efficient implementation of density functional embedding theory
10:30 - 10:50 P. R. Batista, C. F. Tormena, B. Kirchner A metadynamics investigation of the Morita-Baylis-Hillman reaction determining step in aqueous solution
10:50 - 11:20 Coffee break
Session VI Chair: Y. Sham
11:20 - 11:55 K. Pernal On-top pair density functionals for wavefunction theories
11:55 - 12:30 I. Grabowski, V. Kumar, S. Śmiga A critical evaluation of the hybrid KS DFT functionals based on the KS exchange-correlation potentials
12:30 - 13:05 S. Śmiga Towards second-order based exchange-correlation functional with broader applicability
13:05 - 13:25 D. Drwal, M. Matousek, P. Golub, A. Tucholska, M. Hapka, J. Brabec, L. Veis, K. Pernal The role of spin polarization and dynamic correlation in singlet-triplet gap inversion of heptazine derivatives
13:25 - 15:00 Lunch break
  Quantum Shadows
Session VII Chair: N. Gresh
15:00 - 15:35 B. Wang, P. Geerlings, C. Van Alsenoy, S. Liu, F. Heidar-Zadeh, P. W. Ayers, F. de Proft Analytical evaluation of conceptual density functional theory reactivity indices up to second order
15:35 - 16:10 Y. Aoki, L. Shichen, Y. Orimoto Elongation method for efficient functional design and its development toward multi-scale calculations
16:10 - 16:30 P. Ordon Reaction fragility – the new concept to predict chemical reactivity
16:30 - 16:50 W. Płonka Machine learning models for fast estimation of electronic properties of molecules
17:00 Poster session Size of poster boards is A0
  AI viewpoint on the 2nd day of CTTC

Wednesday, September 4th

Session VIII Chair: J. Rak
9:00 - 9:35 J. S. Murray Atoms in molecules without boundaries: analyses via electrostatic potentials at nuclei
9:35 - 10:10 N. Gresh Further advances in the validation and applications of polarizable molecular mechanics/dynamics
10:10 - 10:30 S. Mukherjee, M. Barbatti Molecular photodynamics simulation in long timescale
10:30 - 10:50 A. Sikorski, P. Polanowski Diffusion in a crowded environment - a simple model of cellular membrane
10:50 - 11:20 Coffee break
Session IX Chair: I. Grabowski
11:20 - 11:55 E. Zurek Extreme chemistry and novel states of matter under pressure
11:55 - 12:30 S. Pal Computational design of catalytically active molecules and materials
12:30 - 13:05 V. Avasare Accelerating CO2 capture capacity of covalent organic frameworks: A scope of fragmentation in developing machine learning protocols
13:05 - 13:25 R. Szabla Quantifying rates of nonequilibrium electron transfer in biomolecules
13:25 - 14:40 Lunch break
  Quantum Waltz
Session X Chair: J. S. Murray
14:40 - 15:15 Y. Sham Modeling, simulation and design of GPCR ligands
15:15 - 15:50 M. R. Milovanovic, J. M. Zivković, D. B. Ninković, S. Zarić Antiparalell OH/OH interactions
15:50 - 16:10 J. P. Cerón-Carrasco Theoretical chemistry and bioactive molecules: looking for a needle in a haystack
16:10 - 16:30 Y. Yurenko, A. Pecina, J. Řezáč, J. Fanfrlík, M. Lepšík Hierarchical computational protocol for accurate binding free energy calculations in the insulin/insulin receptor complex
19:00 Conference dinner

Kawaleria Restaurant, Gołębia 4
  AI viewpoint on the 3rd day of CTTC

Thursday, September 5th

Session XI Chair: P. Piecuch
9:00 - 9:35 J. Burda Controlling of the reaction mechanism by pH of solution: ab initio/DFT approach
9:35 - 10:10 T. Borowski, J. Andrys-Olek Computational studies on ectoine synthase – parametrization, MD simulations and QM/MM
10:10 - 10:30 P. Rejmak Solving the puzzle of red chromophore in ultramarine pigments
10:30 - 10:50 Ł. J. Dziadek, A. K. Sieradzan, C. Czaplewski, M. Zalewski, F. Banaś, M. Toczek, W. Nisterenko, S. Grudinin, A. Liwo, A. Giełdoń The assessment of four theoretical approaches to predict protein flexibility in crystal phase and in solution
10:50 - 11:15 Coffee break
Session XII Chair: J. Burda
11:15 - 11:50 T. Andruniów Illuminating the origins of two-photon absorption properties in biological systems
11:50 - 12:25 L. Chomicz-Mańka, M. Datta, A. Szczyrba, A. Czaja, K. Falkiewicz, M. Zdrowowicz, D. Wyrzykowski, K. Biernacki, O. Ciupak, S. Demkowicz, F. Izadi, E. Arthur-Baidoo, S. Denifl, Z. Zhu, B. A. Tufekci, R. Harris, K. H. Bowen, J. Rak The crucial role of intra-/intermolecular proton transfer in suppressing dissociative electron attachment to DNA-related systems
12:25 - 12:45 L. Chomicz-Mańka Metronidazole as radiosensitizer – is kinetics able to unravel the mystery of its action after irradiation?
12:45 - 13:00 Concluding remarks
13:00 - 14:30

Lunch
  AI farewell to CTTC IX

 

Posters

  1. T. Mrozek, K. Strasburger

    Finite field method with harmonic potential

  2. A. Singh, V. Kumar, I. Grabowski, Sz. Śmiga

    Physical significance for finite basis solutions of optimized effective potential

  3. S. Jahani, S. Ahamdkhani, K. Boguslawski, P. Tecmer

    Efficient computational protocols leveraging pCCD and orbital-optimized pCCD methods for accurate and streamlined calculations of orbital energies

  4. G. Chirchir, L. Testa, Sz. Śmiga

    Integral package for quasi-dimensional simulations

  5. D. Nowak, R. A. Bachorz, K. Babijczuk, L. O. I. Jaya, B. Jasiewicz, L. Mrówczyńska, M. Hoffmann

    Machine learning-based assessment of cytoprotective activity in indole derivatives

  6. A. Spyszkiewicz, R.Szabla

    Uncovering the chemistry of prebiotic activating agents

  7. M. Gurba, B. Lech, R. Szabla

    Theoretical studies of photoinduced electron transfer in nucleic acids

  8. B. Lech, R. Szabla, R. Góra

    The computational investigation of nonenzymatic RNA self-replication

  9. M. Hapke, J. Andrys-Olek, A. Kluza, A. Miłaczewska-Kręgiel, T. Borowski

    Study of the regioselectivity of beta vulgaris 4,5-dopa extradiol dioxygenase

  10. M. R. Milovanovic, S. D. Zarić

    Hydrogen bonding in alcohol/water and alcohol/alcohol dimers: emphasis on antiparallel interactions

  11. A. Szczyrba, S. Sappati, M. Datta, D. Wyrzykowski, S. Makurat, J. Czub, J. Rak

    Is protonation of radical anions of 5-bromo- and 5-iodo-4-thio-2’-deoxyuridine in an aqueous solution a primary reason for their different X-ray radiation-induced reactivity?

  12. A. L. Ptaszek, S. Kratzwald, F. Sagan, J. Platzer

    Exploring the biotin-streptavidin binding affinity through the NMR measurements and quantum-chemical calculations

  13. M. Melčák, F. Šebesta, J. Heyda, A. Vlček, S. Záliš

    Hole hopping in tryptophan quadruplex. A QM/MM MD study

  14. P. Śliwa, K. Pakosz, R. Kurczab

    Application of fragment molecular orbital method to investigate activation of serotonin receptors

  15. A. Bil, P. Dopieralski

    The role of noncovalent interactions in the dissociation of strain-free and strained macrocyclic disulfide complexes

  16. M. Kukulka, L. Cwiklik, D. Davidovic, R. Sachl

    Molecular dynamics studies on the impact of ganglioside headgroup structure on their self-organization

  17. F. Włodek, A. Stachowicz-Kuśnierz, J. Korchowiec

    Transferability of atomic charges of aliphatic alcohols

  18. A. Stachowicz-Kuśnierz, F. Włodek, J. Korchowiec

    Short-chain polystyrene in model lung surfactant membranes

  19. P. Rychlik, A. Stachowicz-Kuśnierz, J. Korchowiec, B. Korchowiec

    Theoretical studies of the transport of doxorubicin and congo red complexes through phospholipid bilayers

  20. S. Soltania, M. Kadri, V. Kaipanchery, A. Stachowicz-Kuśnierz, B. Korchowiec, M. Rogalski, P. Magri, J. Korchowiec

    Experimental and computational studies of gliclazide inclusion complexes with β-cyclodextrin

  21. P. Chytrosz-Wrobel, M. Golda-Cepa, P. Kubisiak, W. Kulig, L. Cwiklik, A. Kotarba

    Sonochemical formation of fluorouracil nanoparticles: toward controlled drug delivery from polymeric surfaces

  22. A. J. Kałka, M. Z. Brela, A. M. Turek

    Predicting the impact of rotational isomerism onto the selected properties of naphthyl-vinyl-oxazole diarylethe frameworks

  23. G. Drabik, M. Radoń

    Spin-forbidden binding of diatomics to heme: the cases of Fe(II)+CO and Fe(III)+NO

  24. M. Andrzejak, G. Mazur, T. Skóra, P. Petelenz

    Is vibrational coherence a byproduct of singlet exciton fission?

  25. J. Zams, M. Andrzejak

    Towards a credible description of excited states of a Cu(I) complex

  26. W. Radzik, M. Andrzejak

    DFT-based calculations of the reorganization energies associated with selected electronic transitions in organic chromophores: how they change with increasing size of the unsaturated system

  27. T. L. Gomes Cabral, C. F. Tormena, M. Stein

    An experimental and computational investigation of chiral recognition in solution

  28. Y. Didovets, A. Mikłas, L. M. Malec, M. Boczar, M. Z. Brela

    Study of hydrogen bonds networks in molecular crystals by ab initio molecular dynamics

  29. Y. Didovets, M. Z. Brela

    Shape memory polyurethane copolymers: the role of hydrogen bonds – a quantum-chemical study

  30. A. Miklas, M. Z. Brela

    Molecular modeling of selected perovskites with possible application in photovoltaics ¬ theoretical study

  31. R. D. Pandey, M. M. F. Moraes, P. Tecmer

    Novel pCCD-based methods for designing efficient OPV materials: electronic structures and properties of BN-embedded PAHs

  32. D. Jelonek, M. Srebro-Hooper, A. Stachowicz-Kuśnierz

    Optimization of the parametrization protocol for the coumarin derivatives

  33. K. Orzechowska, M. Srebro-Hooper, A. Matwijczuk

    Theoretical studies on fluorescence properties of 5-(4-nitrophenyl)-1,3,4-thiadiazol-2-amine

  34. J. Grzybowski, M. Srebro-Hooper

    Theoretical structural and spectroscopic characterization of a 1,3,4-thiadiazole-Zn(II) complex

  35. D. Tabor, J. Grzybowski, M. Srebro-Hooper

    Theoretical spectroscopic studies on [6]helicene-based chiral conjugated oligomers

  36. M. Srebro-Hooper

    Understanding photophysical features of (metal-)organic systems via TDDFT studies

  37. G. Niedzielski, J. Hooper

    Low-cost computational modelling of interactions and excited states in supramolecular crystals

  38. O. Żurowska, A. Michalak

    Monitoring changes in chemical bonding along reaction pathways with deformation in MEP

  39. O. Żurowska, M. Kukułka, A. Michalak

    Theoretical studies on degradation of carbazolium cations in alkaline conditions

  40. A. Michalak, M. Rózga

    Theoretical study on the decomposition of the isoindolinium cations in alkaline fuel cells

  41. A. Eilmes, D. Narkevičius, P. Kubisiak

    Comparative study of isomeric TFSI and FPFSI anions in Li-ion electrolytes using quantum chemistry methods

  42. M. Dratwiński, M. Andrzejak, D. W. Szczepanik

    Cyclic delocalization vs ring current: facts and myths

  43. P. A. Wieczorkiewicz, D. W. Szczepanik, H. Szatylowicz

    Aromaticity and non-cyclic delocalization in derivativevs of five-membered N-heterocycles

  44. N. Makieieva, T. Kupka

    Computational chemistry for forensics. In search of optimal methodology for cathinones NMR parameters prediction

  45. T. Kupka, J. Kaminsky, N. Makieieva

    Challenges in NMR parameters prediction

  46. M. Murzyniec, J. Hooper

    Computational study of amphotericin B interacting with selected thiadiazole derivatives in solution

  47. V. Lutsyk, P. Wolski, W. Plazinski

    Glycosidic linkage conformations across various force fields: comparative analysis and Monte Carlo modeling

  48. M. Gałyńska, M. M. F. de Moraes, P. Tecmer, K. Boguslawski

    Dissecting the electronic spectrum of ytterbium compounds. A relativistic 4-component analysis