Current Trends
in Theoretical Chemistry VI
1-5 September 2013, Kraków, Poland






PL-Grid+ workshop



Program of the sessions

Sunday, September 1st

19:00 - 21:00 Welcome reception (Collegium Maius building, Jagiellońska 15; entrance from the Św. Anny Street)

Monday, September 2nd

9:00 - 9:15Opening of the conference

Session I
Chair: B. Jeziorski

9:15 - 9:55 T. Ziegler Constricted variational Density Functional Theory. A new DFT approach to the study of excited states
9:55 - 10:35 N. T. Maitra Time-Dependent Kohn-Sham electrons: a weird but wonderful world

10:35 - 11:20 Conference photo and coffee break

Session II
Chair: S. Yabushita

11:20 - 11:50 R. V. Pinjari, M. Delcey, M. Lundberg X-ray spectra of transition metals: the core RAS method
11:50 - 12:20 E. Zurek, J. Hooper, A. Shamp, D. Lonie, P. Baettig, B. Altintas, T. Terpstra Building a chemical intuition under pressure: predictions of novel hydrides
12:20 - 12:40 M. Makowska-Janusik, A. H. Kassiba Cluster approach to model the electronic properties of functional oxide nanocrystals
12:40 - 13:00 A. Stradomska, J. Knoester Excited state dynamics in tubular aggregates of porphyrin dyes

13:00 - 15:00 Lunch break

Session III
Chair: T. Ziegler

15:00 - 15:40 B. Jeziorski Long-range retardation of relativistic interatomic potentials
15:40 - 16:10 H. A. Witek Toward analytical wave function for helium atom
16:10 - 16:30 D. Babyuk, Y. Motovylina Quantum chemical dynamics of small systems

16:30 - 17:00 Coffee break

Session IV
Chair: J. V. Burda

17:00 - 17:30 J. Chalupský, M. Srnec, T. A. Rokob, Y. Kurashige, T. Yanai, E. I. Solomon, L. Rulíšek DMRG-CASPT2 and DFT studies on reactive intermediates in non-heme diiron enzymes
17:30 - 17:50 E. Broclawik, A. Stepniewski, M. Radoń Nitric oxide as a non-innocent ligand in (bio-)inorganic complexes: charge transfer resolution
17:50 - 18:10 T. Borowski, A. Miłaczewska, A. Wójcik Insights into reaction mechanisms of representative mononuclear non-heme iron enzymes. DFT studies
18:10 - 18:30 P. Niemiec, R. Tokarz-Sobieraj, M. Witko Modified heteropolyacids - DFT cluster calculations

Tuesday, September 3rd

Session V
Chair: F. de Proft

9:00 - 9:40 P. Piecuch, J. Shen, N. P. Bauman, J. A. Hansen Single-reference Coupled-Cluster methods for multi-reference molecular problems
9:40 - 10:20 S. Pal Complex absorbing potential based Coupled-Cluster theory for electron-molecule resonance and interatomic Coulombic decay
10:20 - 10:50 M. Musiał Multireference Fock space Coupled Cluster method for the (2,0) sector in the study of the potential energy curves for metal-metal bonds
10:50 - 11:10 F. Pawłowski, P. Jørgensen, Ch. Hättig Pushing accuracy to its limits: molecular response properties from Coupled Cluster iterative triples model CC3

11:10 - 11:40 Coffee break

Session VI
Chair: N. Maitra

11:40 - 12:10 I. Grabowski, E. Fabiano, F. Della Sala Optimized effective potential method based on the scaled-opposite-spin second-order correlation
12:10 - 12:30 Sz. Śmiga, A. Buksztel, I. Grabowski Spin-component-scaled OEP method
12:30 - 12:50 N. Vaval Extended Coupled Cluster method for molecular properties
12:50 - 13:10 M. Łabuda Collision induced electron transfer in ion-molecule reactions. Molecular and quantum dynamics treatment

13:10 - 14:40 Lunch break

Session VII
Chair: E. Brocławik

14:40 - 15:20 J. Autschbach Magnetic resonance parameters of molecules with light and heavy atoms
15:20 - 15:40 P. Rejmak, J. S. Dolado, M. J. Stott, A. Ayuela Computational 29Si NMR in hydrated portland cement
15:40 - 16:00 B. Jansang, C. Tachakritikul, P. Sintarako DFT investigation of transalkylation and disproportionation of C9-aromatic and benzene to xylene over acidic zeolite catalyst: a mechanistic study
16:00 - 16:20 Z. Boudene, P.-A. Breuil, P. Raybaud, H. Toulhoat, T. de Bruin Towards the understanding of activation of single site oligomerization catalysts by methylaluminiumoxane

16:20 - 16:50 Coffee break

Session VIII
Chair: W. Bartkowiak

16:50 - 17:10 W. Płonka Quantum docking and QSAR research at FQS Poland
17:10 - 17:30 M. Sterzel Comprehensive support for chemistry computations in PL-Grid infrastructure

17:30 Poster session

Wednesday, September 4th

Session IX
Chair: P. Piecuch

9:00 - 9:40 D. Jacquemin Absorption and emission spectra with TD-DFT: accurate simulations for challenging dyes
9:40 - 10:10 M. Biczysko, J. Bloino, V. Barone Simulation of vibrational and electronic spectra with a multifrequency virtual spectrometer
10:10 - 10:30 J. Guthmuller Calculating absorption and resonance Raman spectra of transition metal complexes and organic dyes

10:30 - 11:00 Coffee break

Session X
Chair: D. Jacquemin

11:00 - 11:40 M. Jaszuński Ab initio studies of NMR parameters in small molecules
11:40 - 12:10 H. Takahashi, S. Yabushita Theoretical study of weak adjacent substituent effect on the overtone intensities for the XH (X=C,O) stretching vibrations
12:10 - 12:30 A. Pikulska, M. Pecul-Kudelska Circular dichroism and circularly polarized luminescence of fluorescent proteins

12:30 - 14:30 Lunch break

Session XI
Chair: T. A. Wesolowski

14:30 - 15:00 J. V. Burda Reaction mechanisms of Ru(II) complexes; quantum chemistry and QM/MM MD study
15:00 - 15:30 Ł. Ćwiklik Molecular-level modeling of lipid membranes: cell membrane under oxidative stress and tear film during eye blinking
15:30 - 15:50 A. Sikorski, P. Romiszowski, E. Wawrzyńska, G. Zifferer, P. Parzuchowski, Ł. Ołdziejewski, P. Polanowski Branched polymers: from stars to dendrimers. A computer simulation study
15:50 - 16:10 Z. Huang, Z. He, Z. Dong Application of virtual screening, reverse-docking and molecular dynamics simulations in computational biology and drug design

16:10 - 16:30 Coffee break

16:30 - 18:00 PL-Grid workshop

19:30 Conference dinner Pałac Pokutyńskich Restaurant, Karmelicka 29

Thursday, September 5th

Session XII
Chair: M. Musiał

9:00 - 9:40 T. A. Wesolowski Electronic structure of embedded species from multi-level simulations based on Frozen-Density Embedding Theory
9:40 - 10:10 Y. Aoki Elongation method for efficient and accurate calculations of large systems and applications to DNA, proteins, and nanotubes towards material design
10:10 - 10:40 I. Cukrowski Why bonded atoms do not form a bond?
10:40 - 11:00 M. Jabłoński Charge-inverted hydrogen bond as a new type of interaction

11:00 - 11:30 Coffee break

Session XIII
Chair: M. Jaszuński

11:30 - 12:00 F. de Proft Density Functional Theory reactivity indices: applications in main group metal and transition metal chemistry and inverse design of molecules with optimal reactivity properties
12:00 - 12:20 R. Balawender Exploring the chemical space with alchemical derivatives
12:20 - 12:40 P. Ordon, L. Komorowski Chemical reactivity and linear response function to the external electric field

12:40 - 12:50 Concluding remarks

13:00 Lunch


P1 G. Mazur, M. Makowski, P. Kuźniarowicz, R. Łazarski
Implementation of Hartree-Fock method on GPGPU

P2 M. Makowski, G. Mazur, P. Kuźniarowicz, R. Łazarski, A. Mreńca, K. Kolasiński
Implementation of Kohn-Sham method on GPGPU

P3 D. W. Szczepanik, J. Mrozek, R. F. Nalewajski
Probabilistic models of the chemical bond

P4 P. Kuźniarowicz,Y. Aoki, A. Stachowicz, J. Korchowiec
Intermediate field for the elongation method

P5 P. de Silva, J. Korchowiec, T. A. Wesolowski
Single-Exponential Decay Detector (SEDD): density-only based descriptor of bonding patterns

P6 M. P. Mitoraj, M. Srebro, K. Dyduch, A. Michalak
Description of chemical bonding based on natural orbitals for chemical valence

P7 A. Buksztel, Sz. Śmiga, I. Grabowski
Accurate exchange-correlation potentials in Kohn-Sham DFT for dissociating molecules

P8 A. Malek
Analytical Fukui function: functional dependency and accuracy

P9 L. Meissner, M. Ertürk
Coupled-Cluster corrections to CISD energy and their effciency in closed shell atomic systems

P10 E. Erdmann, M. Łabuda
Molecular treatment of electron transfer processes induced by collision of C2+ ions with tetrahydrofuran

P11 M. Uudsemaa, T. Tamm
Kinetic and thermodynamic control in a cascade reaction

P12 M. Łukomska, A. Rybarczyk–Pirek, M. Palusiak
Oxygen atom in N-oxide group as electron-donating center in noncovalent interactions

P13 M. A. Welearegay
Classifying and quantifying carcinogenicity of polycyclic aromatic hydrocarbons: support vector machines

P14 P. Matczak
Intermolecular interactions in complexes of MH3X (M = C, Si, Ge, Sn, Pb and X = Cl, Br, I, At) with HCN and HNC

P15 M. Sobiech, T. Żołek, P. Luliński, D. Maciejewska
Theoretical selectivity analysis of imprinted polymers towards voriconazole metabolites

P18 J. Hooper, E. Zurek
Density functional theory studies of substrate-mediated assemblies of croconic acid

P19 P. Kubisiak, M. Andrzejak, K. K. Zborowski
Avoiding pitfalls of a theoretical approach: the harmonic oscillator measure of aromaticity index from quantum chemistry calculations

P20 M. Srebro, J. Autschbach
Improving Density Functional Theory with system-specific long-range corrected functionals

P21 M. Srebro, J. Crassous, J. Autschbach
Influence of the metal center on chiroptical properties in systems with helical-type ligands

P22 E. Żak, P. Petelenz
Erratic kinetics of exciton relaxation in the sexithiophene crystal

P23 T. Seidler, K. Stadnicka, B. Champagne
Investigations of linear and nonlinear optical properties of organic crystals

P24 M. Makowski, M. T. Pawlikowski, P. Zazakowny
The resonance and pre-resonance Raman scattering in the low energy states of NTCDA

P25 K. Kosztołowicz, M. Makowski
Analysis of conformation and spectroscopic properties of 1,3-diphenylisobenzofuran

P27 M. Andrzejak, P. Kolek
Theoretical investigation of the excitation energy shifts due to deuteration of aromatic amines

P28 T. Z. Seidler, M. Andrzejak, M. T. Pawlikowski
The magnetic circular dichroism and absorption studies of 1,8-naphthalimide. The theoretical analysis in terms of Density Functional and Coupled Cluster theories

P29 M. Kamiński, M. Pecul–Kudelska, A. Kudelski
pH influence on vibrational optical activity of cysteine: a comparison of theoretical and experimental spectra

P30 A. Eilmes
Explicit solvent modeling of solvatochromic shifts of a polarity probe

P31 M. M. Mikołajczyk, S. P. Sitkiewicz, U. Bielecka, R. Zaleśny, W. Bartkowiak, N. A. Murugan, J. Kongsted, H. Ågren
Spectral features of poly(3-alkylthiophenes) in solution. A polarizable embedding/TD-DFT study

P32 M. Kauch, M. Pecul-Kudelska
Metal-substituted rubredoxin – theoretical prediction of the spin-spin coupling constants using ZORA

P33 A. Wodyński, M. Pecul, O. L. Malkin
The influence of a presence of a heavy atom on spin-spin coupling constants between two light atoms in organometallic compounds and halogen derivatives

P34 M. Morita, R. Matsuzaki, S. Yabushita
Theoretical calculations of photoionization cross sections with variationally optimized frequency-dependent polarizability

P35 J. Gryboś, F. Zasada, W. Piskorz, S. Crystol, J.–F. Paul, Z. Sojka
Ab initio molecular modeling of zirconium dioxide nanocrystals morphology in dry and wet conditions

P36 P. Kozyra, M. Radoń, J. Datka, E. Brocławik
Spin-resolved NOCV analysis: NO on Cu(I) site

P37 W. Piskorz, F. Zasada, Z. Sojka
Electronic structure and redox properties of Co3O4

P38 K. Podolska-Serafin, P. Pietrzyk, Z. Sojka
Quantification of charge and spin flow channels – the case of activation of diatomics by transition-metal complexes

P39 F. Zasada, W. Piskorz, P. Indyka, J. Kaczmarczyk, Z. Sojka
Morphology and electronic structure of Co3O4 nanooxide - DFT and HR-TEM investigations

P40 S. Das, S. Pal, S. Krishnamurty
Site selectivity of small size neutral and charged aluminum clusters: a case study of water adsorption

P41 R. Tokarz-Sobieraj, P. Niemiec
Cu ion as an additional element in Keggin anion. DFT cluster calculations of modified Cu-HPA

P42 E. Broclawik, P. Kozyra, M. Radoń, A. Stępniewski, J. Datka
Electronic propensity of Cu(II) / Cu(I) sites in zeolites to activate NO: spin- and orbital-resolved Cu–NO electron transfer

P43 K. Dyduch, M. Srebro, A. Michalak
DFT studies on the structure of cobalt(III) salen-type catalytic systems - from models towards real catalysts

P44 M. P. Mitoraj, Ł. Piękoś, M. Brela, A. Michalak Theoretical studies on the mechanism of dehydrogenation of ammonia borane catalyzed by nickel and palladium catalysts

P45 M. Parafiniuk, M. P. Mitoraj
On the origin of binding of ammonia borane to transition metal based catalysts – an insight from ETS-NOCV method

P46 F. Sagan, M. P. Mitoraj
An inorganic analog of butane, NH3BH2NH2BH3 – an insight from computational perspective

P47 F. Šebesta, J.V. Burda
The course of the reaction of PtIV(DACH)Cl4 complex with deoxyguanosine monophosphate leads to formation of PtII(DACH)Cl2

P48 A. Miłaczewska, T. Borowski
Insight into a reaction mechanism of acireductone dioxygenation – DFT studies for a model system

P49 M. Radoń, J. Szklarzewicz, E. Brocławik
Iron spin-state energetics of biologically relevant complexes from DFT and Coupled Cluster calculations

P50 A. Wójcik, E. Broclawik, P. E. M. Siegbahn, T. Borowski
Insights into reaction mechanisms of HMS and HPPD

P51 E. Broniatowska, M. Srebro
Active sites of beta-lactamases – ETS-NOCV study

P52 E. Wierzbicka, M. Boczar, M. J. Wójcik
CPMD simulation of hydrogen bond dynamics in the terephthalic acid crystal

P53 M. Gorczyca, S. Trojan, B. Korchowiec, J. Korchowiec, J. Rubio-Magnieto, E. Rogalska
The effect of gemini amphiphilic pseudopeptides upon phospholipid membranes. A Langmuir monolayer and Molecular Dynamics study

P54 M. Skoczek, P. Batys, P. Weroński, E. Luchter-Wasylewska
High-cholesterol-induced modifications in phospholipid bilayers: a simulation study

P55 A. Stachowicz, M. Zubek, J. Korchowiec
Bond detectors for Molecular Dynamics simulations