Current Trends
in Theoretical Chemistry V
6-10 July 2008, Kraków, Poland



K. Gumiński






Program of the sessions

Sunday, July 6th

19:00 - 21:00 Welcome Party (Collegium Maius building, Jagiellońska 15)

Monday, July 7th

9:00 - 9:15Opening of the conference

Session I
Chair: T. A. Keiderling

9:15 - 9:55 R. W. Munn Relating the non-linear optics of materials and molecules
9:55 - 10:25 M. G. Papadopoulos, A. Avramopoulos The linear and nonlinear optical properties of some rare-gas containing molecules
10:25 - 10:55 F. L. Gu, Y. Aoki, Z. R. Li A new strategy to design nonlinear optical materials
10:55 - 11:20 M. Makowska-Janusik, A. Kassiba Environmental effects on the NLO properties of semiconducting nanocrystals

11:20 - 11:50 Cofee break

Session II
Chair: M. Jaszuński

11:50 - 12:20 S. Pal Coupled-cluster response theory: recent advances for multi-reference based approach
12:20 - 12:50 W. Skomorowski, T. Korona, R. Moszyński Relativistic and QED treatment of long-range resonant interactions between like atoms
12:50 - 13:15 J. Karwowski A separable model of N interacting particles

13:15 - 15:00 Lunch break

Session III
Chair: K. Jug

15:00 - 15:40 J. Sauer Quantum mechanical studies on transition metal oxide and zeolite catalysts
15:40 - 16:05 D. Berthomieu, Guesmi, L. Kiwi-Minsker DFT investigation of N2O decomposition catalytic process over binuclear iron exchanged in ZSM-5 zeolite
16:05 - 16:30 E. L. Uzunova, H. Mikosch, G. St. Nikolov Discerning the reactivity of transition metal cations at different extraframework sites in zeolites and molecular sieves
16:30 - 16:55 S. Sklenak Aluminum siting in silicon-rich zeolite frameworks: a combined experimental (27Al 3Q MAS NMR) and theoretical (DFT/MM) approach
16:55 - 17:25 S. Tobisch Structure-reactivity relationships in the TM-catalysed polymerisation of 1,3-butadiene

17:25 - 17:55 Cofee break

Session IV
Chair: J. Sadlej

17:55 - 18:20 M. Zieliński, J. H. van Lenthe Atomic interactions in molecules - VBSCF extension
18:20 - 18:45 G. Bojesen Additivity of vibrationally dependent thermochemical values. The significance of frequency distributions
18:45 - 19:10 P. R. Kaprálová, J. Lazebníček A new quasiclassical method for modeling the high-resolution spectra of polyatomic systems

Tuesday, July 8th

Session V

9:00 - 9:40 D. R. Salahub Quantum mechanics and molecular mechanics: could they/should they play a key role in systems biology? What's possible? What's not?
9:40 - 10:20 J. Sponer Computational studies on RNA and DNA
10:20 - 10:45 A. Sikorski, D. Gront Thermodynamic properties of polypeptide chains. Parallel tempering and Wang-Landau Monte Carlo simulations

10:45 - 11:15 Cofee break

Session VI
Chair: T. Ziegler

11:15 - 11:55 P. Siegbahn A structure consistent mechanism for dioxygen formation in photosystem II
11:55 - 12:25 P. M. Kozlowski Quantum chemical modeling of Co-C bond activation in B12-dependent enzymes
12:25 - 12:50 M. Stein Hydrogen conversion in enzymes and biomimetic complexes

12:50 - 14:40 Lunch break

Session VII
Chair: R. W. Munn

14:40 - 15:20 T. A. Keiderling Enhanced resolution of spectra and coupling for peptide vibrational spectra using selective isotopic labeling. Experimental and computational results
15:20 - 15:45 I. Roterman, E. Broniatowska Ligands naturally bond to proteins
15:45 - 16:10 A. Panczakiewicz, P. Paneth A LocalSCF approach to all-atom semiempirical quantum-mechanical protein modeling and ligand docking
16:10 - 16:35 S. Kmiecik, A. Kolinski Multiscale protein modeling: combining reduced and all-atom modeling

16:35 - 17:05 Cofee break

Session VIII
Chair: P. Siegbahn

17:05 - 17:45 A. L. Sobolewski Photophysics of hydrogen bond: from theory to potential applications

18:15 Poster session

Wednesday, July 9th

Session IX
Chair: A. L. Sobolewski

9:00 - 9:40 T. Ziegler Time-Dependent Density Functional Theory as a practical tool in the study of MCD and CD spectra of transition metal complexes. Implementations and applications
9:40 - 10:05 M. Biczysko, J. Bloino, M. Pavone, V. Barone Integrated computational approaches for ground and excited state studies for molecular systems of biological interest
10:05 - 10:30 M. Kwit, J. Gawronski, M. Kaik, N. D. Sharma, D. R. Boyd The best of both worlds - experimental and DFT studies on absolute stereochemistry of arene metabolites
10:30 - 10:55 M. Fusaro, A. Jurkiewicz, A. Jarmula, A. Les, W. Rode Hyphothesis of a proton molecular switch in quantum mechanical modelling of dUMP analogues interaction with thymidylate synthase

10:55 - 11:25 Cofee break

Session X
Chair: L. Piela

11:25 - 11:55 Y. Aoki, F. L. Gu, M. Makowski, J. Korchowiec O(N) quantum chemistry approach to gigantic systems by the elongation method
11:55 - 12:25 M. Reiher The density matrix renormalization group in chemistry
12:25 - 12:55 A. Aspuru-Guzik Accelerating quantum chemistry calculations using general-purpose graphics computers (GPGPU)

12:55 - 14:50 Lunch break

Session XI
Chair: D. Salahub

14:50 - 15:30 G. I. Csonka Recent improvements in semi-local Density Functional Theory
15:30 - 16:00 I. Grabowski Orbital-dependent correlation functionals in KS-DFT

16:00 - 16:30 Cofee break

Session XII
Chair: M. Reiher

16:30 - 16:55 K. Jankowski, K. Nowakowski, I. Grabowski, J. Wasilewski Electron-density distribution based studies of dynamic correlation effects in DFT
16:55 - 17:20 R. Balawender, A. Holas Ensemble spin DFT at finite and zero temperature, and related chemical reactivity indices

20:00 Conference dinner Poller Restaurant, Szpitalna 30

Thursday, July 10th

Session XIII
Chair: J. Sponer

9:00 - 9:40 K. Jug Cluster models and molecular dynamics - new methods for solids, surfaces and catalysis
9:40 - 10:10 C. Chou, W. Li, H. Witek When finite becomes infinite
10:10 - 10:35 Ł. Ćwiklik A sodium atom in water clusters - an ab initio molecular dynamics study
10:35 - 11:00 M. Sierka Ab initio genetic algorithm for structure determination of gas phase clusters and surfaces

11:00 - 11:30 Cofee break

Session XIV
Chair: J. Karwowski

11:30 - 12:00 K. Jackowski, M. Jaszuński Ab initio studies of the parameters of the NMR spectrum
12:00 - 12:25 V. G. Malkin, O. L. Malkina, S. Komorovský, M. Repiský, E. Malkin Fully relativistic calculations of NMR parameters in the framework of the matrix Dirac-Kohn-Sham equation using a restricted magnetically balanced basis
12:25 - 12:50 H. Dodziuk Unusual structure and NMR spectra of cyclophanes with short bridges

12:50 - 13:00 Concluding remarks

13:00 Lunch


P1 M. Hudák, L. Perasinová, S. Biskupič, D. Jayatilaka, J. Kozísek, L. Bučinský
The X-ray constrained Hartree-Fock calculations at the Douglas-Kroll-Hess level of Hamiltonian

P2 R. Mastalerz, G. Barone, R. Lindh, M. Reiher
Prediction of Mössbauer parameters in a Douglas-Kroll-Hess framework

P3 R. Włodarczyk, G. Mazur, M. Makowski
Automatic code generation for computational chemistry algorithms

P4 M. Wielgosz, P. Russek, E. Jamro, G. Mazur, M. Makowski, K. Wiatr
Implementation of the quantum chemistry calculation routines in reconfigurable logic

P5 J. Lewandowski, M. Makowski, J. Korchowiec, Y. Aoki, F.L. Gu
Elongation cutoff technique: an efficient sparse matrix algebra approach to linear scaling

P6 G. Mazur, R. Włodarczyk
Application of the Dressed Time Dependent Density Functional Theory for the excited states of linear polyenes

P7 P. de Silva, J. Mrozek, R. F. Nalewajski
Local indices of chemical bonds in Fisher information theory

P8 D. Szczepanik, J. Mrozek, R. F. Nalewajski
Chemical bond indices from Communication Theory

P9 D. Błażewicz, J. Mrozek, R. F. Nalewajski
Compliance approach to coupling between electronic and geometric structures of open and closed molecular systems - DFT-B3LYP results

P10 A. Styrcz, J. Mrozek
In search of global minimum - optimization of genetic algorithms

P11 J. Lazebníček , P. R. Kaprálová
Absorption spectra of the XenI2 van der Waals clusters using a new quasi-classical method

P13 I. Anusiewicz
Mg2X5- (X=F,Cl) and Mg3Cl7- anions

P14 S. Smuczyńska, P. Skurski
Novel remarks considering superhalogen anions

P15 M. F. Rode, A. L. Sobolewski
Reversible molecular switch driven by excited-state hydrogen transfer

P16 J.E. Sponer, B.G. Sumpter, J. Leszczynski, J. Sponer, M. Fuentes-Cabrera
On the factors influencing the stability of the borate complexes of ribose, arabinose, lyxose and xylose. A picture from DFT calculations

P17 J.E. Sponer, A. Mládek, K. Réblová, A. Mokdad, J. Leszczynski, J. Sponer
Principles of RNA base pairing. Structures and energies of the most frequent interaction patterns from quantum chemical calculations

P18 A. Jurkiewicz, A. Leś, W. Rode
Molecular modelling of the interactions of C5-substituted hydroxyl analogues of dUMP with thymidylate synthase

P19 M. Świniarska, A. Leś, W. Rode, J. Cieśla, C. Millán, I. O. Blake, N. Pastor
A molecular dynamics study on dimeric form of rat thymidylate synthase in aqueous solution

P20 T. Borowski, M.R.A. Blomberg, P.E.M. Siegbahn
Reaction mechanism of apocarotenoid oxygenase (ACO). A DFT study

P21 M. Radoń, K. Pierloot
Binding energies of CO, NO and O2 to myoglobin: CASPT2 and DFT study

P22 K. Noga, P. P. Romańczyk, A. J. Włodarczyk, E. Brocławik
DFT modelling of metal-metal electronic interactions in molybdenum nitrosyl complexes with saturated bridges

P23 J. Korchowiec, B. Korchowiec, E. Rogalska
Interactions of amphiphilic dioxadithia crown ethers with metal ions

P25 J. Sebek, J. Kapitán, V. Baumruk, P. Bouř
Assignment of L-alanyl-L-alanine Raman optical activity bands using isotopic labeling

P26 J. Horníček, H. Dvořáková, P. Bouř
Computational study of the NH-tautomerism in calix[4]phyrins observed by NMR spectroscopy

P27 A. Eilmes
A DFT/TD DFT study of ketocyanine dye interactions with Li+ and Mg2+

P28 M. Boczar, J. Kwiendacz, M. J. Wójcik
Theoretical and spectroscopic study of infrared spectra of hydrogen-bonded 1-methyluracil crystal and its deuterated derivative

P29 R. Kurczab, M. Boczar, M. J. Wójcik, A. Michalak, M. Mitoraj
The theoretical and spectroscopic studies of vibrational spectra of the hydrogen bond in molecular crystal of oxalic acid

P30 M. Andrzejak, M.T. Pawlikowski
Theoretical reproduction of vibronic structures for the A1g <- B1u transition in oligothiophenes containing 2-6 thiophene rings: Testing the quality of the TDDFT- based excited state molecular geometries

P31 A. Stradomska, P. Petelenz
From strong to intermediate vibronic coupling in molecular crystals

P32 A. Migdał-Mikuli, D. Dołęga, J. Chruściel
Experimental (FT-IR, FT-RS) and theoretical (DFT) spectroscopic studies of vibrational dynamics and molecular structure of 4-n-pentylphenyl-4'-n- heptyloxythiobenzoate (7OS5)

P33 E. Mikuli, K. Drużbicki, M.D. Ossowska-Chruściel
Experimental (FT-IR, FT-RS) and theoretical (DFT) spectroscopic studies of vibrational dynamics and molecular structure of 4-n-pentylphenyl-4'-n- octyloxythiobenzoate (8OS5)

P34 B. Barszcz, A. Graja, G. A. Mousdis
Influence of the initial geometry on the results of DFT calculations

P35 A. Łapiński, A.I. Kotov, R.N. Lyubovskaya, E.I. Zhilyaeva, L. Ouahab
TD-DFT investigation of the electronic spectra of unsymmetrical organic pi-donors

P36 M. Śmiechowski, J. Stangret
Anti-cooperativity of H2O interactions with carboxylate anions in aqueous solutions

P37 B. Jagoda-Ćwiklik
Ionization of sulfur dioxide at ice surfaces

P38 W. Kulig, P. Kubisiak
Sodium in water clusters - part I: Formation of the solvated electron and IR spectrum

P39 P. Kubisiak, W. Kulig
Sodium in water clusters - part II: Reactivity of a sodium atom in vibrationally excited water clusters

P40 K. Kwapień, M. Sierka
Global minima of (MgO)n and (MgO)n+ gas phase clusters

P41 F. Zasada, W. Piskorz, Z. Sojka
DFT studies of N2O decomposition on MgO surface

P42 P. Pietrzyk, K. Podolska, P. Gurdek, Z. Sojka
DFT calculations of EPR magnetic parameters of intrazeolite transition-metal complexes

P43 P. Rejmak, M. Radoń, E. Brocławik
Theoretical studies on dinitrosyl species in Cu(I) exchanged zeolites

P44 P. Kozyra, J. Załucka, M. Mitoraj, E. Brocławik, J. Datka
Benzene activation by Cu(I) and Ag(I) sites in ZSM-5: DFT modeling, NOCV analysis

P45 R. Tokarz-Sobieraj, R. Gryboś, M. Witko
Description of active sites present at the (011) MoO2 surface. Periodic and cluster DFT quantum chemical studies

P46 R. Tokarz-Sobieraj, M. Witko
Oxygen activation at molybdenum hetero- and homocatalysts. DFT cluster model studies

P47 P. Hejduk, M. Witko
Water adsorption at (010), (001) and (100) V2O5 surfaces. Cluster DFT studies

P48 P. Hejduk, M. Witko
Ammonia activation at low-indices V2O5 surfaces in the SCR of NOx. DFT cluster study

P49 J. Goclon, R. Gryboś, M. Witko
Reduce (010), (001) and (100) V2O5 surfaces. Periodic DFT studies

P50 M. Srebro, A. Michalak
Theoretical description of bonding in the Co, Rh, Ir complexes with NHC ligands

P51 M. Srebro, M. Mitoraj, A. Michalak
Theoretical study on the polar monomers binding in the complexes with organometallic ethylene polymerization catalysts

P54 Ł. Ćwiklik, V. Buch
Hydroxide ion in the interior and at the surface of ice

P55 M. Boczar, Ł. Boda, M. J. Wójcik
Theoretical modeling of the O-H stretching IR bands of the hydrogen-bonded dimers of benzoic acid in S0 and S1 electronic states