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Previous meetings:
CTTC V
CTTC VI
CTTC VII
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Program of the sessions
Sunday, September 1st
| 19:00 - 21:00 |
Welcome reception (Collegium Novum building, Gołębia 24)
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Monday, September 2nd
| 9:00 - 9:10 | Opening of the conference
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Session I
Chair: T. Clark
| 9:10 - 9:55
| M. Head-Gordon
| Progress and problems in the design of density functionals
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| 9:55 - 10:30
| F. de Proft,T. Bettens, M. Alonso, P. Geerlings
| Molecular mechanochemistry: an analysis using chemical concepts from density functional theory
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| 10:30 - 10:55
| A. Cedillo
| The density response kernel as a tool in the prediction of the chemical reactivity
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| 10:55 - 11:40
| Conference photo and coffee break |
Session II
Chair: H.-J. Werner
| 11:40 - 12:25
| B. Mennucci
| Proteins and light: A challenge for theoretical chemistry
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| 12:25 - 13:00
| T. Andruniów
| Primary photochemical reaction of visual pigment rhodopsin with structurally modified retinal analogs
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| 13:00 - 13:25
| D. Faron, P. Skurski, I. Anusiewicz
| PF5 and PCl5 interacting with water - comparative study at the molecular level
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| 13:25 - 14:50
| Lunch break |
Session III
Chair: B. Mennucci
| 14:50 - 15:35
| C. Gonzalez Espinoza, A. Zech, N. Ricardi, T. A. Wesołowski
| Frozen-Density Embedding Theory based methods for simulation of electronic structure of embedded species: what determines the accuracy?
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| 15:35 - 16:20
| T. Head-Gordon
| Chemical reactivity in complex environments
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| 16:20 - 16:45
| E. Brocławik, P. Rejmak, J. Datka
| Probe molecules for strong Brønsted sites in zeolites – challenges for IR spectroscopy and modeling
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| 16:45 - 17:15
| Coffee break |
Session IV
Chair: J. Kirchmair
| 17:15 - 18:00
| M. Kadek, M. Repisky, M. Joosten, K. Ruud
| All-electron fully relativistic DFT calculations of solids using gaussian basis functions
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| 18:00 - 18:35
| B. Champagne, E. Cariati, F. Castet, J. Deviers, L. Muccioli, K. Pielak, S. Righetto, L. Sanguinet, C. Tonnele
| Dynamical behavior and second harmonic generation responses of molecular switches
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| 18:35 - 19:00
| N. Shalin, O. Fominykh, M. Balakina
| Design of polymer materials with quadratic nonlinear optical activity
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Tuesday, September 3rd
Session V
Chair: K. Ruud
| 9:00 - 9:45
| H.-J. Werner
| New CASSCF and CASPT2 methods for large molecules
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| 9:45 - 10:30
| S. Pal
| Fock space coupled-cluster theory for properties of ionized, electron-attached and excited states: systematic improvement schemes
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| 10:30 - 11:20
| Coffee break |
Session VI
Chair: P. Piecuch
| 11:20 - 12:05
| K. Pernal, E. Pastorczak, M. Hapka
| Dynamic correlation for CASSCF reference with adiabatic connection approaches
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| 12:05 - 12:40
| B. G. Levine, D. A. Fedorov, M. P. Esch, W.-T. Peng, A. Durden
| Toward ab initio Molecular Dynamics on many electronic states
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| 12:40 - 13:05
| K. Jakubowska, M. Pecul, K. Ruud
| Calculation of vibrational frequencies with four-component relativistic DFT method
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| 13:05 - 14:40
| Lunch break |
Session VII
Chair: K. Pernal
| 14:40 - 15:25
| K. Szalewicz
| Modelling of complex materials based on force fields from quantum mechanics
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| 15:25 - 16:00
| J. Kirchmair
| Computational prediction of xenobiotic metabolism
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| 16:00 - 16:25
| M. Radoń
| Toward accurate spin-state energetics of transition metal complexes from theory and… experiment
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| 18:30
| Piano recital
| The lobby of the Faculty of Chemistry building
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Wednesday, September 4th
Session VIII
Chair: B. Levine
| 9:00 - 9:45
| T. Clark
| A Feynman dispersion correction
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| 9:45 - 10:20
| I. Grabowski
| Spin-resolved second-order approach – different parametrization for different properties
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| 10:20 - 10:45
| U. Salzner
| Ground and excited states of large pi-conjugated biradicals
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| 10:45 - 11:15
| Coffee break |
Session IX
Chair: P. Borowski
| 11:15 - 11:50
| J. Burda, F. Šebesta
| Interaction of Hg(II) cation with thyminein dependence on pH; DFT and QM/MM MD approach
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| 11:50 - 12:25
| Ł. Ćwiklik
| BODIPY derivatives for photodynamic therapy: a theoretical approach
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| 12:25 - 12:50
| A. Gil
| Using DFT and semi-empirical methods as alternative to QM/MM approach to study biological systems: unravelling and rationalizing the mechanisms of cytotoxicity for phenanthroline derivatives when interacting with DNA
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| 12:50 - 13:15
| S. Żaczek
| Lys129 acts as a proton donor in the biosynthesis of prFMN catalyzed by UbiX
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| 13:15 - 14:50
| Lunch break |
Session X
Chair: J. Burda
| 14:50 - 15:15
| J. Novotný, P. L. Bora, K. Ruud, S. Komorovsky, R. Marek
| Paramagnetic NMR of metallocomplexes - synergy between experiment and DFT calculations
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| 15:15 - 15:40
| H. Petitjean, C. Chizallet, D. Berthomieu
| DFT calculations of copper coordination to ammonia and water in CuI-exchanged SSZ-13 catalyst for automotive environmental protection
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| 15:40 - 16:05
| Y. Minenkov, I. Minenkova, V. V. Sliznev, L. Cavallo
| Gas phase silver thermochemistry from DLPNO-CCSD(T) reaction-based approach
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| 16:05 - 16:30
| R. Staub, S. N. Steinmann
| Anisotropically corrected solid-angle based nearest-neighbor algorithm: parameter-free coordination numbers for interfaces
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| 19:30
| Conference dinner
| Cafe Oranżeria Restaurant, Kossaka Sq. 1 |
Thursday, September 5th
Session XI
Chair: I. Grabowski
| 9:00 - 9:45
| P. Piecuch, J. E. Deustua, J. Shen, I. Magoulas, S. H. Yuwono
| Toward exact quantum chemistry by a combination of stochastic wave function sampling and deterministic coupled-cluster computations
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| 9:45 - 10:30
| Y. Aoki, Y. Orimoto, A. Pomogaeva
| Linear-scaling two-ways elongation method for local perturbation on nanotubes/DNA
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| 10:30 - 10:55
| Sz. Śmiga, E. Fabiano, S. Laricchia, L. A. Constantin, F. Della Sala
| Utilization of meta-generalized gradient approximation exchange-correlation functionals in subsystem formulation of density functional theory
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| 10:55 - 11:25
| Coffee break |
Session XII
Chair: K. Szalewicz
| 11:25 - 12:00
| P. Borowski
| Scaling procedures in vibrational spectroscopy
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| 12:00 - 12:25
| A. Moncomble, D. Jani Thaviligadu, J.-P. Cornard
| Joined computational and experimental study of several 4th period cations-morin complexes
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| 12:25 - 12:50
| M. Śmiechowski
| Computational space-resolved infrared spectra of solvent mixtures
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| 12:50 - 13:00
| Concluding remarks
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P1 S. Basumallick, S. Pal
Three body excitation effect in Fock space coupled cluster: fourth order perturbation correction to electron affinity
P2 M. Lesiuk
Implementation of the full CCSDT method with tensor decompositions
P3 A.M. Tucholska, M. Lesiuk, R. Moszynski
Spin-orbit coupling matrix elements from the Hermitian formulation of the coupled cluster response theory
P4 K. Madajczyk, F. Brzęk, P. Żuchowski, Ł. Rajchel, D. Kędziera, M. Modrzejewski, M. Hapka
Benchmarking weakly-bound open-shell system: design of dataset
P5 T. Nikolaienko, L. Bulavin
When the size of the dataset matters: benchmarking the property-optimized decomposition as a case study
P6 D. Graf, M. Beuerle, H. F. Schurkus, Ch. Ochsenfeld
Efficient methods for the accurate description of electron correlation in large molecular systems within the direct and beyond random phase approximation
P7 M. Modrzejewski, S. Yourdkhani, J. Klimes
Random phase approximation for many body noncovalent systems
P8 G. Skrzyński, T. Pluta
Dynamic nonlinear electric properties using damped linear response theory
P9 J. V. Burda, F. Šebesta, R. Cajzl
Excited state dynamics of conjugated polyenes - ab-initio and semiempirical calculation of electronic absorption spectra
P10 M. Andrzejak, T. Skóra, P. Petelenz
Theoretical modeling of vibrational coherences in the singlet exciton fission process
P11 M. Glasbrenner, C. Ochsenfeld
Calculation of electronic g-tensors with density functional theory: linear and sub-linear scaling implementation and study of the gauge-origin dependence
P12 B. J. R. Cuyacot, J. Chyba, J. Novotný, R. Marek
DFT calculations on NMR chemical shifts for platinum based metalodrugs
P13 G. Drabik, M. Radoń
Spin-state energetics of selected metallocenes from correlated wave function and DFT calculations
P14 F. Sagan, M. P. Mitoraj
An extension of the charge and energy decomposition scheme (ETS-NOCV) – on the importance of kinetic and potential energy contributions in chemical bonding
P15 A. Roznowska, K. Dyduch, A. Michalak
ETS-NOCV description of bonding in noble-gas compounds
P16 A. Ptaszek, F. Sagan, P. Kubisiak, M. P. Mitoraj
Steric and electrostatic stabilization in unusual beryllium(0) complexes – theoretical research based on density functional theory (DFT)
P17 M. Dziurka, J. Hooper, M. Srebro-Hooper
Theoretical studies on the nature of interaction between HAT(CN)6 and halide anions
P18 J. Hooper, T. Demeyere
Interactions of S-nitrosothiols with metal-oxides in solution
P19 G. Jajko, P. Kozyra, K. Góra-Marek, K. Tarach, K. Gołąbek, W. Piskorz
Searching for intermediate species of xylenes isomerisation on selected zeolite frameworks - DFT modeling
P20 M. Kukułka, M. P. Mitoraj, M. Srebro-Hooper
Substituent effect on conformational preferences of selected Schiff base ligands in ground and excited states – theoretical studies
P21 B. Zadykowicz
Chemiluminescence of acridinium esters. From computational to experimental study
P22 M. Pieńkos, B. Zadykowicz
Mechanism of chemiluminescence 9-(thiophenoxycarbonyl)-10-methylacridinium cations considering of theoretical studies
P23 W. Plonka, C. Stork, M. Šícho, J. Kirchmair
Development of machine models for the prediction of inhibitors of cytochrome P450 enzymes
P24 J. Korchowiec, M. Gorczyca, B. Korchowiec, J. Rubio-Magnietoc, A. H. Lotfallahc, S. V. Luisc, E. Rogalska
The effect of the peptide based gemini amphiphiles protonation on the interaction in Langmuir films
P25 K. Kwiecińska, J. Korchowiec, A. Jagusiak, M. Roman
Self-assembled supramolecular structures as a potential carrier system for drug delivery: analysis of interaction
P26 A. Stachowicz-Kuśnierz, T. Seidler, E. Rogalska, J. Korchowiec, B. Korchowiec
Lung surfactant monolayer – a good natural barrier against dibenzo-p-dioxins
P27 A. Eilmes, P. Kubisiak
Estimates of conductivity from molecular dynamics simulations: how to invest the computational effort?
P28 P. Kubisiak, A. Eilmes, P. Wróbel
Molecular dynamics investigation of Me+ ion transport in MeTFSI/EMIM-TFSI (Me = Li, Na) electrolytes
P29 P. Wróbel, P. Kubisiak, A. Eilmes
Computational modeling of magnesium chloride complexes in dimethoxyethane solutions
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