|
CTTC V Home
Venue
Professor
K. Gumiński
Speakers
Program
Photos
Committees
Contact
|
|
Program of the sessions
Sunday, July 6th
| 19:00 - 21:00 |
Welcome Party (Collegium Maius building, Jagiellońska 15)
|
Monday, July 7th
| 9:00 - 9:15 | Opening 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
Chair:
| 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 |
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 |
Posters
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
| 