Current Trends
in Theoretical Chemistry VIII
1-5 September 2019, Kraków, Poland








Previous meetings:

Program of the sessions

Sunday, September 1st

19:00 - 21:00 Welcome reception (Collegium Novum building, Gołębia 24)

Monday, September 2nd

9:00 - 9:10Opening of the conference

Session I
Chair: T. Clark

9:10 - 9:55 M. Head-Gordon Progress and problems in the design of density functionals
9:55 - 10:30 F. de Proft,T. Bettens, M. Alonso, P. Geerlings Molecular mechanochemistry: an analysis using chemical concepts from density functional theory
10:30 - 10:55 A. Cedillo The density response kernel as a tool in the prediction of the chemical reactivity

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
12:25 - 13:00 T. Andruniów Primary photochemical reaction of visual pigment rhodopsin with structurally modified retinal analogs
13:00 - 13:25 D. Faron, P. Skurski, I. Anusiewicz PF5 and PCl5 interacting with water - comparative study at the molecular level

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?
15:35 - 16:20 T. Head-Gordon Chemical reactivity in complex environments
16:20 - 16:45 E. Brocławik, P. Rejmak, J. Datka Probe molecules for strong Brønsted sites in zeolites – challenges for IR spectroscopy and modeling

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
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
18:35 - 19:00 N. Shalin, O. Fominykh, M. Balakina Design of polymer materials with quadratic nonlinear optical activity

Tuesday, September 3rd

Session V
Chair: K. Ruud

9:00 - 9:45 H.-J. Werner New CASSCF and CASPT2 methods for large molecules
9:45 - 10:30 S. Pal Fock space coupled-cluster theory for properties of ionized, electron-attached and excited states: systematic improvement schemes

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
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
12:40 - 13:05 K. Jakubowska, M. Pecul, K. Ruud Calculation of vibrational frequencies with four-component relativistic DFT method

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
15:25 - 16:00 J. Kirchmair Computational prediction of xenobiotic metabolism
16:00 - 16:25 M. Radoń Toward accurate spin-state energetics of transition metal complexes from theory and… experiment

16:30 - 18:20 Poster session Size of poster boards is A0

18:30 Piano recital The lobby of the Faculty of Chemistry building

Wednesday, September 4th

Session VIII
Chair: B. Levine

9:00 - 9:45 T. Clark A Feynman dispersion correction
9:45 - 10:20 I. Grabowski Spin-resolved second-order approach – different parametrization for different properties
10:20 - 10:45 U. Salzner Ground and excited states of large pi-conjugated biradicals

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
11:50 - 12:25 Ł. Ćwiklik BODIPY derivatives for photodynamic therapy: a theoretical approach
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
12:50 - 13:15 S. Żaczek Lys129 acts as a proton donor in the biosynthesis of prFMN catalyzed by UbiX

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
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
15:40 - 16:05 Y. Minenkov, I. Minenkova, V. V. Sliznev, L. Cavallo Gas phase silver thermochemistry from DLPNO-CCSD(T) reaction-based approach
16:05 - 16:30 R. Staub, S. N. Steinmann Anisotropically corrected solid-angle based nearest-neighbor algorithm: parameter-free coordination numbers for interfaces

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
9:45 - 10:30 Y. Aoki, Y. Orimoto, A. Pomogaeva Linear-scaling two-ways elongation method for local perturbation on nanotubes/DNA
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

10:55 - 11:25 Coffee break

Session XII
Chair: K. Szalewicz

11:25 - 12:00 P. Borowski Scaling procedures in vibrational spectroscopy
12:00 - 12:25 A. Moncomble, D. Jani Thaviligadu, J.-P. Cornard Joined computational and experimental study of several 4th period cations-morin complexes
12:25 - 12:50 M. Śmiechowski Computational space-resolved infrared spectra of solvent mixtures

12:50 - 13:00 Concluding remarks

13:00 - 14:30 Lunch


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