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Program of the sessions
Sunday, September 4th
| 19:00 - 21:00 |
Welcome reception (Collegium Maius building, Jagiellońska 15)
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Monday, September 5th
| 8:50 - 9:00 | Opening of the conference
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Session I
Chair: B. Jeziorski
| 9:00 - 9:40
| G. Frenking
| The Lewis bonding model and beyond
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| 9:40 - 10:10
| A. M. Pendás
| Intrinsic bond energies: a real space point of view
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| 10:10 - 10:30
| C. Sikorska
| What makes nanoparticle-superhalogen interaction unique?
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| 10:30 - 10:50
| M. Kesharvani, A. Karton, J. M. L. Martin
| Benchmark ab initio conformational energies for the proteinogenic amino acids through explicitly correlated methods: assessment of density functional methods
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| 10:50 - 11:30
| Conference photo and coffee break |
Session II
Chair: M. Swart
| 11:30 - 12:10
| A. Borgoo, U. E. Ekström, J. Furness, T. Helgaker, S. Kvaal, E. Sagvolden, S. Stopkowicz, E. Tellgren, A. M. Teale
| Recent developments in current-density-functional theory
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| 12:10 - 12:40
| F. De Proft
| Chemical concepts from quantum chemistry: theoretical developments, applications and use in molecular design
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| 12:40 - 13:00
| A. Cedillo
| Constrained SCF methods and electronegativity equalization parameters
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| 13:00 - 13:20
| P. Ordon
| Atomic resolution for the energy derivatives along the IRC reaction path
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| 13:20 - 15:00
| Lunch break |
Session III
Chair: J. Kongsted
| 15:00 - 15:30
| B. Champagne, T. Seidler, A. Krawczuk, K. Stadnicka
| Second-order nonlinear optical susceptibilities of organic crystals from a multi-scale numerical simulation approach
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| 15:30 - 15:50
| A. Bende, V. Toşa
| Modeling laser-induced molecule excitations using real-time, time-dependent density functional theory
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| 15:50 - 16:10
| S. Kallush
| Rotational control of asymmetric molecules: dipole- vs. polarizability- driven rotational dynamics
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| 16:10 - 16:30
| A. Sikorski, P. Polanowski
| Computer simulation of motion in crowded environments
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| 16:30 - 16:50
| T. Kupka, M. Jankowska, M. Stachów, K. Radula-Janik, S. P. A. Sauer, J. Kaminský
| Molecular modeling in different dimensions: between atoms and carbon nanostructures
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| 16:50 - 17:20
| Coffee break |
Session IV
Chair: J. Komasa
| 17:20 - 18:00
| A. Klamt
| The COSMO-RS solvation model: replacing the dielectric continuum by thermodynamics
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| 18:00 - 18:20
| M. Sierka, L. Grajciar, R. Łazarski, A. Burow
| Density functional theory for molecular and periodic systems using density fitting and continuous fast multipole methods
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| 18:20 - 18:40
| W. Plonka
| Property-oriented computational chemistry for experimental chemists on the grid using SCIGRESS
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| 18:40 - 19:00
| G. Mazur, M. Makowski
| Doing computational chemistry with Niedoida
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Tuesday, September 6th
Session V
Chair: T. Helgaker
| 9:00 - 9:40
| P. Piecuch, N. P. Bauman, J. A. Hansen
| Understanding photochemistry and photoelectron spectra with highly correlated electronic structure methods based on coupled-cluster theory
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| 9:40 - 10:10
| M. Musiał
| Novel treatment of the high-spin states for the closed and open-shell systems with the RHF reference function
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| 10:10 - 10:40
| I. Grabowski, E. Fabiano, F. Della Sala
| Accurate non-covalent interaction energies and dissociation energy curves via an efficient MP2 scaling procedure
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| 10:40 - 11:00
| P. Beaujean, B. Champagne
| Coupled cluster evaluation of the frequency dispersion of the first and second hyperpolarizabilities of water, methanol and dimethyl ether
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| 11:00 - 11:30
| Coffee break |
Session VI
Chair: G. Frenking
| 11:30 - 12:00
| F. Šebesta, J. V. Burda
| Detailed mechanism of the reduction process of Pt(IV) complexes by dGMP
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| 12:00 - 12:30
| Ł. Ćwiklik
| The complex nature of calcium cations interactions with cell membranes
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| 12:30 - 12:50
| S. Brickel, M. Meuwly
| Atomistic simulations of Claisen rearrangement reaction in solution and enzyme environment
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| 12:50 - 13:10
| A. Krzemińska, V. Moliner, K. Świderek
| Theoretical studies of proteolysis mechanism catalyzed by HIV-1 protease
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| 13:10 - 13:30
| T. Borowski, A. Miłaczewska, Z. Wojdyła
| Oxidative C-C bond cleavage by two metalloenzymes and one synthetic complex – computational studies
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| 13:30 - 15:00
| Lunch break |
Session VII
Chair: M. Musiał
| 15:00 - 15:40
| K. Pernal
| Turning on electron correlation in electron domains
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| 15:40 - 16:00
| K. Boguslawski
| Modeling and dissecting electron correlation in light and heavy element chemistry
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| 16:00 - 16:20
| P. Tecmer
| Electron correlation effects in actinide compounds from unconventional wavefunction-based methods
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| 16:20 - 16:40
| Coffee break |
Session VIII
Chair: M. Jaszuński
| 16:40 - 17:20
| P. W. Ayers
| Geminals-based approaches for strongly correlated systems with open shells
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| 17:20 - 17:40
| K. Chatterjee, K. Pernal
| Electronic correlation in molecule described by natural orbitals geminal theories
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Wednesday, September 7th
Session IX
Chair: W. Bartkowiak
| 9:00 - 9:40
| J. Kongsted
| Polarizable embedding - from solvents to heterogeneous environments
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| 9:40 - 10:10
| J. Parkhill, T. Nguyen, K. Yao, J. Koh
| Black-box realtime transient absorption spectroscopy and electron correlation
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| 10:10 - 10:40
| F. Santoro
| Mixed quantum/classical approaches for the calculation of electronic spectra of flexible molecules in complex environments
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| 10:40 - 11:00
| J. Cerezo, F. Santoro
| Vertical models for the simulation of vibronic spectra
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| 11:00 - 11:30
| Coffee break |
Session X
Chair: G. Chałasiński
| 11:30 - 12:10
| K. Pachucki, J. Komasa
| High precision calculations for hydrogen molecule
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| 12:10 - 12:40
| R. Marek
| Relativistic DFT calculation of NMR chemical shifts for interpreting experimental NMR data
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| 12:40 - 13:10
| A. Ghosh, N. Vaval, S. Pal
| Complex absorbing potential based coupled-cluster approach for decay of core and inner-shell hole states
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| 13:10 - 13:30
| P. Gniewek, B. Jeziorski
| Asymptotics of the exchange splitting of the interaction energy from
the polarization expansion of the wave function
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| 13:30 - 15:00
| Lunch break |
Session XI
Chair: J. V. Burda
| 15:00 - 15:30
| Y. Aoki, Y. Orimoto
| Linear-scaling elongation method for efficient search of the best functional polymers-applications to DNA
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| 15:30 - 15:50
| A. Giard, J.-S. Filhol, F. Cavelier, D. Berthomieu
| Polyacid nicotianamine with metal ions: a DFT investigation of pKa values
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| 15:50 - 16:10
| F. Partal Ureña, M. C. R. Avi, A. A. Márquez García
| Radical scanvenging ability of 3,5-dihydroxyflavone and its Cu2+/Cu+/Zn2+ coordination compounds: a DFT insight
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| 16:10 - 16:30
| C. A. Barboza, F. Ferraro Gomez, J. C. Germino, P. A. M. Vazquez, T. D. Z. Atvars
| Structural, electronic and magnetic properties of platinum(II) salophen
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| 16:30 - 16:50
| E. Broclawik, A. Stępniewski, M. Radoń, K. Góra-Marek
| High-level small-scale or periodic DFT modeling for TM centers in zeolites?
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| 19:30
| Conference dinner
| Kawaleria Restaurant, Gołębia 4 |
Thursday, September 8th
Joint sessions with ECOSTBio workshop
Session XII
Chair: G. Morgan
| 9:00 - 9:40
| M. Swart, A. Romero-Rivera, K. Ray, A. McDonald
| Spinning around in transition-metal chemistry
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| 9:40 - 10:00
| A. J. Atkins, S. Mai, M. Pabst, A. Köhn, F. Plasser, L. González
| Assessment of functional and wave function method dependence on the intersystem crossing dynamics of CH2S
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| 10:00 - 10:20
| Q. M. Phung, K. Pierloot
| Density matrix renormalization group for transition metal complexes: does it work?
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| 10:20 - 10:50
| Coffee break |
Session XIII
Chair: R. Deeth
| 10:50 - 11:30
| S. Grimme
| Simplified quantum chemical methods for consistent structures, energies,
and electronic spectra of large systems
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| 11:30 - 12:10
| W. R. Browne
| Connecting microscopic and macroscopic mechansims – an experimentalists perspective on the role of theory in understanding reaction mechanisms
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| 12:10 - 12:30
| B. Pinter, G. Skara, P. Geerlings, F. De Proft
| Guiding principles for controling the redox potential of ligand-centered electron transfer processes
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| 12:30 - 12:50
| Panel discussion
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| 12:50 - 13:00
| Concluding remarks
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| 14:00 - 16:00
| PLGrid Workshop - Computational chemistry calculations in PLGrid Infrastructure |
P1 M. Lesiuk, R. Moszynski
Spectroscopically accurate calculations for the 3Sigma+u state of the lithium dimer with Slater-type orbitals
P2 A. K. Dutta, F. Neese, R. Izsák
Efficient, accurate and black-box coupled cluster methods for ionized, electron-attached and excited states of large molecules
P3 M. Modrzejewski, M. Hapka, M. M. Szczęśniak, G. Chałasiński
Employing range separation on the meta-GGA rung: new functional suitable for both covalent and noncovalent interactions
P4 M. Hapka, Ł. Rajchel, M. Modrzejewski, M. M. Szczęśniak, G. Chałasiński
Three-body effects in DFT via mutual polarization of fragment densities
P5 A. M. Tucholska, M. Lesiuk, R. Moszynski
Transition properties between excited electronic states from the hermitian formulation of the coupled cluster quadratic response function
P6 K. Jawulski, K. Pernal
Embedding the general valence bond methods in the Hartree-Fock environment
P7 P. H. Kowalski, K. Pernal
Embedding geminals in DFT environment. General formalism for accurate description of chemical systems
P8 A. Sen, L. Huntington, F. Neese, R. Izsák
Ionization potentials from ROCIS: theory and initial applications
P10 G. Mierzwa, A. J. Gordon, Z. Latajka, S. Berski
On the multiple B−O bonding using the topological analysis of electron localisation function (ELF)
P11 P. J. Piskorz, M. J. Wójcik
Application of the VSCF theory to coupled vibrations
in hydrogen-bonded systems
P12 B. Pinter, G. Skara, P. Geerlings, F. De Vleeschouwer, F. De Proft
Stability and reactivity of frustrated and classical Lewis pairs
P13 M. Jabłoński
IMCIHB vs M•••(H-Si) agostic bonds and M•••(η2-SiH) σ interactions
P14 M. Czapla, P. Skurski
Strength of the Lewis-Brønsted superacids containing In, Sn, Sb and the electron binding energies of their corresponding superhalogen anions
P15 F. Holka, V. Sládek, I. Tvaroška
Anomeric and exo anomeric effects in 2-methoxytetrahydropyran and 2-methoxythiane
P16 S. Kannath, P. Adamczyk, A. Fernandez-Ramos, A. Dybala-Defratyka
Hydrogen atom abstraction from ethanol by atomic hydrogen in aqueous solution
P17 A. Buczek, M. A. Broda, G. Matisz, M. Strauss, S. Kunsági-Máté, T. Kupka,
A.-M. Kelterer
Toward realistic description of fundamental modes in water and methanol dimers
P18 F. Pichierri
The strain energy of hypercubane
P19 M. Srebro-Hooper, J. Crassous, J. Autschbach
Understanding factors that determine chiroptical and photophysical properties of helicene derivatives
P20 J. Hooper, E. Zurek, A. Enders
Predictions of ferroelectricity in self-assembled monolayers from density functional theory
P21 B. Zouchoune
Theoretical study of polynuclear metal transition sandwich complexes: bonding analysis
P22 A. Saiad, B. Zouchoune
Coordination chemistry of trinuclear [M3(Tr)2(L)3]2+ (M = Fe, Ni, Pd, Pt, Tr = tropylium and L = CO, CNH and C2H4) sandwich compounds: theoretical investigation
P23 Ł. Fojcik, D. Sarzyński, Z. Latajka
Theoretical studies of the kinetic properties of the hydrogen atom elimination from chloroalkane in the radical reaction with chlorine atom
P24 O. Poleshchuk, V. Tuguldurova, A. Fateev, O. Vodyankina
Mechanism of acetaldehyde and ammonia reaction: a theoretical study
P25 K. Sidi Said, M. Nait Achour
Quantum modeling of the reaction between ozone and hydrogen cyanide
P26 K. Pustuła, M. Makowski
Theoretical description of 3-oxetanone pyrolysis
P27 D. Rutkowska-Zbik, A. Drzewiecka-Matuszek, M. Witko
Mechanistic studies on Cpd(II) oxidation of alcohols
P28 Sz. Żaczek, P. Adamczyk, F. Gelman, A. Dybala-Defratyka
A computational study on the Finkelstein reaction
P29 S. Sayın, K. Öztürk, N. Çelebi Ölçüm
Evaluation of natural enzymes for Morita-Baylis-Hillman activity
P30 M. Dziurka, M. Srebro-Hooper
Bis-helicenic bipyridine system as potential molecular motor – theoretical analysis of rotational profil
P31 P. Kozyra, W. Piskorz
Hydrogen activation on zeolitic cationic sites and hydrogen transformation on Zn-MFI
P32 M. Gierada, J. Handzlik
Insights into mechanism of ethylene polymerization by supported CrOX/SiO2 catalyst
P33 A. Zaichenko, D. Mollenhauer
Accurate calculations of alkali peroxide and superoxide model systems
P34 M. Brela, A. Michalak
Theoretical modeling of PBI-based membranes for fuel-cell aplications
P35 L. Canti , A. Fraccarollo, M. Errahali, G. Gatti, M. Cossi, L. Marchese
An atomistic model of a disordered nanoporous solid: interplay between Monte Carlo simulations and gas adsorption experiments
P36 M. Šulka
A theoretical study of aluminum clusters doped with transition metal elements
P37 L. M. Malec, M. Z. Brela, K. M. Stadnicka
Ammonium sulphate phase transition studied by Born-Oppenheimer molecular dynamics
P38 M. Janikowska, K. Kwiecińska, B. Korchowiec, J. Korchowiec
Modeling the adsorption of digitonin to cholesterol and diosgenin monolayers
P39 A. Stachowicz-Kuśnierz, J. Korchowiec, B. Korchowiec, S. Trojan
The influence of air pollutants on structure and function of lung surfactant
P40 S. Trojan, A. Stachowicz-Kuśnierz, B. Korchowiec, J. Korchowiec
The influence of benzo[a]pyrene on mixed phosphatidyl-choline/phosphatidylglycerol monolayers
P41 A. Stachowicz-Kuśnierz, D. Szczepanik, J. Korchowiec, P. Magri, A. Modaressi, M. Rogalski
The influence of cations on inclusion of anthracene to beta-cyclodextrin
P42 F. Šebesta, J. V. Burda
Influence of hydrated HgII ion on thymine keto-enol transition and course of its binding to the N3 position of thymine using DFT and QM/MM MD approach
P43 A. Lábas, B. Krámos, J. Oláh
Computational study of estrogen metabolism by CYPs to toxic agents
P44 D. Grabarek, E. Walczak, T. Andruniów
Assessing the accuracy of various ab initio methods for geometries and excitation energies of retinal chromophore minimal model by comparison with CASPT3 results
P45 M. Bortoli, L. Orian, F. M. Bickelhaupt
Investigating on the biological role of selenium: insight from DFT studies on model chalcogenides
P46 O. Kroutil, M. Předota, Z. Chval
Pt…Hw nonclassical interaction: coaction of electronic and solvent-assisted stabilization
P47 S. Budzak, D. Jacquemin
Mechanism of fluorescence switching in a ESIPT-based Al3+ probe
P48 J. Novotný, D. Přichystal, R. Marek
Calculation of NMR chemical shifts in paramagnetic ruthenium metallodrugs
P49 M. Krzuś, M. Andrzejak
The MCD and UV/vis absorption spectra of isomeric azulenothiophenes – theoretical modelling with vibronic resolution
P50 M. Kukułka, M. Andrzejak
The model approach to the absorption and MCD spectra of pyromellitic diimides
P51 D. Święch, P. Kubisiak, M. Andrzejak, P. Borowski, E. Proniewicz
Vibrational and ab initio molecular dynamics studies of bradykinin
P52 A. Eilmes, P. Kubisiak, M. Brela
IR spectrum of EMIM-TFSI ionic liquid from ab initio molecular dynamics
P53 M. Gług, M. Brela, M. Boczar, Ł. Boda, M. J. Wójcik
Ab initio molecular dynamics and infrared spectroscopic studies of crystaline benzoic acid and its deutereted derivatives
P54 M. Boczar, P. Wróbel
Theoretical studies of infrared spectra of formic acid crystals using molecular dynamics
P55 T. Skóra, P. Petelenz
Spectral signatures of temporal evolution of vibrational wavepackets – theoretical model
P56 P. Petelenz, M. Snamina
Quantum chemical modeling of molecular crystals – a pitfall of the dimer model
P57 M. Chołuj, W. Bartkowiak
On the behavior of the polynomial confining potential in the studies of molecular electric properties
P58 J. Kozłowska, M. Chołuj, R. Zaleśny, W. Bartkowiak
two-photon absorption of the spatially confined LiH molecule
P59 M. Medveď, H. Reis, Š. Budzák, R. Zaleśny
NLO properties of pi-stacking EDA complexes: the role of anharmonicity
P60 M. Gryl, T. Seidler, J. Wojnarska, I. Matulková, I. Němec, P. Němec, J. Kusz
Charge density and optical properties of API based co-crystals
P61 J. Wojnarska, M. Gryl
Charge density studies in polymorphs of 2-amino-5-nitropyridine barbital co-crystal
P62 A. Krawczuk, P. Macchi
PolaBer - distributed atomic polarizabilities approach
P63 A. Styrcz, J. Mrozek, G. Mazur, J. Korchowiec
Application of the intelligent evolution algorithm to global geometry optimization of molecules
P64 M. Makowski, G. Mazur, R. Łazarski, R. Włodarczyk, E. Czajkowska, M. Glanowski
Automatic code generation for quantum chemistry applications
P65 F. Sagan, M. P. Mitoraj
An impact of non-covalent interactions on structure and stability of selected molecular materials
P66 H. D. Özeren, M. Balçık, J. R. Elliott, M. G. Ahunbay
Molecular simulation study of polyvinyl chloride-plasticizer interactions
P67 T. Korzeniak, D. Pinkowicz, W. Nitek, T. Dańko, R. Pełka, B. Sieklucka
Photoswitchable CuII4MoIV and CuII2MoIV cyanido-bridged molecules
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