Current Trends
in Theoretical Chemistry VII
4-8 September 2016, Kraków, Poland






PLGrid Workshop

Niedoida Workshop



Program of the sessions

Sunday, September 4th

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

Monday, September 5th

8:50 - 9:00Opening of the conference

Session I
Chair: B. Jeziorski

9:00 - 9:40 G. Frenking The Lewis bonding model and beyond
9:40 - 10:10 A. M. Pendás Intrinsic bond energies: a real space point of view
10:10 - 10:30 C. Sikorska What makes nanoparticle-superhalogen interaction unique?
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

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
12:10 - 12:40 F. De Proft Chemical concepts from quantum chemistry: theoretical developments, applications and use in molecular design
12:40 - 13:00 A. Cedillo Constrained SCF methods and electronegativity equalization parameters
13:00 - 13:20 P. Ordon Atomic resolution for the energy derivatives along the IRC reaction path

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
15:30 - 15:50 A. Bende, V. Toşa Modeling laser-induced molecule excitations using real-time, time-dependent density functional theory
15:50 - 16:10 S. Kallush Rotational control of asymmetric molecules: dipole- vs. polarizability- driven rotational dynamics
16:10 - 16:30 A. Sikorski, P. Polanowski Computer simulation of motion in crowded environments
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

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
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
18:20 - 18:40 W. Plonka Property-oriented computational chemistry for experimental chemists on the grid using SCIGRESS
18:40 - 19:00 G. Mazur, M. Makowski Doing computational chemistry with Niedoida

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
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
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
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

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
12:00 - 12:30 Ł. Ćwiklik The complex nature of calcium cations interactions with cell membranes
12:30 - 12:50 S. Brickel, M. Meuwly Atomistic simulations of Claisen rearrangement reaction in solution and enzyme environment
12:50 - 13:10 A. Krzemińska, V. Moliner, K. Świderek Theoretical studies of proteolysis mechanism catalyzed by HIV-1 protease
13:10 - 13:30 T. Borowski, A. Miłaczewska, Z. Wojdyła Oxidative C-C bond cleavage by two metalloenzymes and one synthetic complex – computational studies

13:30 - 15:00 Lunch break

Session VII
Chair: M. Musiał

15:00 - 15:40 K. Pernal Turning on electron correlation in electron domains
15:40 - 16:00 K. Boguslawski Modeling and dissecting electron correlation in light and heavy element chemistry
16:00 - 16:20 P. Tecmer Electron correlation effects in actinide compounds from unconventional wavefunction-based methods

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
17:20 - 17:40 K. Chatterjee, K. Pernal Electronic correlation in molecule described by natural orbitals geminal theories

17:50 Poster session Size of poster boards is A0

Wednesday, September 7th

Session IX
Chair: W. Bartkowiak

9:00 - 9:40 J. Kongsted Polarizable embedding - from solvents to heterogeneous environments
9:40 - 10:10 J. Parkhill, T. Nguyen, K. Yao, J. Koh Black-box realtime transient absorption spectroscopy and electron correlation
10:10 - 10:40 F. Santoro Mixed quantum/classical approaches for the calculation of electronic spectra of flexible molecules in complex environments
10:40 - 11:00 J. Cerezo, F. Santoro Vertical models for the simulation of vibronic spectra

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
12:10 - 12:40 R. Marek Relativistic DFT calculation of NMR chemical shifts for interpreting experimental NMR data
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
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

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
15:30 - 15:50 A. Giard, J.-S. Filhol, F. Cavelier, D. Berthomieu Polyacid nicotianamine with metal ions: a DFT investigation of pKa values
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
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
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?

17:00 - 18:00 Niedoida software workshop

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
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
10:00 - 10:20 Q. M. Phung, K. Pierloot Density matrix renormalization group for transition metal complexes: does it work?

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
11:30 - 12:10 W. R. Browne Connecting microscopic and macroscopic mechansims – an experimentalists perspective on the role of theory in understanding reaction mechanisms
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

12:30 - 12:50 Panel discussion

12:50 - 13:00 Concluding remarks

13:00 - 15:00 Lunch

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