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PL-Grid+ workshop
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Program of the sessions
Sunday, September 1st
| 19:00 - 21:00 |
Welcome reception (Collegium Maius building, Jagiellońska 15; entrance from the Św. Anny Street)
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Monday, September 2nd
| 9:00 - 9:15 | Opening of the conference
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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
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| 9:55 - 10:35
| N. T. Maitra
| Time-Dependent Kohn-Sham electrons: a weird but wonderful world
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| 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
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| 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
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| 12:20 - 12:40
| M. Makowska-Janusik, A. H. Kassiba
| Cluster approach to model the electronic properties
of functional oxide nanocrystals
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| 12:40 - 13:00
| A. Stradomska, J. Knoester
| Excited state dynamics in tubular aggregates
of porphyrin dyes
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| 13:00 - 15:00
| Lunch break |
Session III
Chair: T. Ziegler
| 15:00 - 15:40
| B. Jeziorski
| Long-range retardation of relativistic
interatomic potentials
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| 15:40 - 16:10
| H. A. Witek
| Toward analytical wave function for helium atom
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| 16:10 - 16:30
| D. Babyuk, Y. Motovylina
| Quantum chemical dynamics of small systems
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| 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
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| 17:30 - 17:50
| E. Broclawik, A. Stepniewski, M. Radoń
| Nitric oxide as a non-innocent ligand in
(bio-)inorganic complexes: charge transfer resolution
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| 17:50 - 18:10
| T. Borowski, A. Miłaczewska, A. Wójcik
| Insights into reaction mechanisms of representative mononuclear non-heme iron enzymes.
DFT studies
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| 18:10 - 18:30
| P. Niemiec, R. Tokarz-Sobieraj, M. Witko
| Modified heteropolyacids - DFT cluster calculations
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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
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| 9:40 - 10:20
| S. Pal
| Complex absorbing potential based Coupled-Cluster theory for electron-molecule
resonance and interatomic Coulombic decay
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| 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
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| 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
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| 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
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| 12:10 - 12:30
| Sz. Śmiga, A. Buksztel, I. Grabowski
| Spin-component-scaled OEP method
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| 12:30 - 12:50
| N. Vaval
| Extended Coupled Cluster method for molecular properties
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| 12:50 - 13:10
| M. Łabuda
| Collision induced electron transfer in ion-molecule reactions.
Molecular and quantum dynamics treatment
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| 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
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| 15:20 - 15:40
| P. Rejmak, J. S. Dolado, M. J. Stott,
A. Ayuela
| Computational 29Si NMR in hydrated portland cement
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| 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
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| 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
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| 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
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| 17:10 - 17:30
| M. Sterzel
| Comprehensive support for chemistry computations
in PL-Grid infrastructure
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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
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| 9:40 - 10:10
| M. Biczysko, J. Bloino, V. Barone
| Simulation of vibrational and electronic spectra with a multifrequency virtual spectrometer
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| 10:10 - 10:30
| J. Guthmuller
| Calculating absorption and resonance Raman spectra of transition metal complexes
and organic dyes
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| 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
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| 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
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| 12:10 - 12:30
| A. Pikulska, M. Pecul-Kudelska
| Circular dichroism and circularly polarized luminescence of fluorescent proteins
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| 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
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| 15:00 - 15:30
| Ł. Ćwiklik
| Molecular-level modeling of lipid membranes:
cell membrane under oxidative stress and tear film during eye blinking
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| 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
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| 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
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| 16:10 - 16:30
| Coffee break |
| 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
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| 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
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| 10:10 - 10:40
| I. Cukrowski
| Why bonded atoms do not form a bond?
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| 10:40 - 11:00
| M. Jabłoński
| Charge-inverted hydrogen bond as a new type of interaction
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| 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
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| 12:00 - 12:20
| R. Balawender
| Exploring the chemical space with alchemical derivatives
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| 12:20 - 12:40
| P. Ordon, L. Komorowski
| Chemical reactivity and linear response function
to the external electric field
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| 12:40 - 12:50
| Concluding remarks
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Posters
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
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