EUCO-CC9 - 9th European Conference of Computational Chemistry - 1-5 September 2013 - Sopron, Hungary
 
 
Saturday, 18 November 2017
 
 
Final programme

 

pdf Scientific Programme and Posters (PDF version)

 

Sunday, 1 September 2013
14:00 – 18:00 Registration
18:30 – 20:30 Get-together party
Monday, 2 September 2013
8:30 – 8:50 Opening  Ceremony
Computational chemistry of non-covalent interactions I.
Session Chair: Antonio Lagana
8:50 – 9:30 Ibon Alkorta, José Elguero, Janet E. Del Bene
pdf Characterizing a new weak interaction: pnicogen bond
9:30 – 10:00 Tore Brinck, Joakim Halldin Stenlid
pdf Charge-Transfer Interactions in Halogen Bonds
10:00 – 10:20 Manuel Yánez, Otilia Mó, Ibon Alkorta, José Elgueo, Al Mokhtar Lamsabhi, M. Merced Montero-Campillo
pdf The Role of Closed-Shell Interaction in Modulating Intrinsic Molecular Properties
 
10:20 – 10:50 Coffee Break
 
Computational chemistry of non-covalent interactions II.
Session Chair: Paul Mezey
10:50 –11:20 Stefan Grimme
pdf Supramolecular interactions by dispersion corrected density functional theory
11:20 – 11:40 Maxim Tafipolski, Bernd Engels
pdf Intermolecular Force Field Parameterization from First Principles
11:40 – 12:00 Anne-Marie Kelterer, W.M.F. Fabian, F.J. Iftikhar, G. Grampp, G. Uray
pdf The excited state of lactams weakly interacting with the solvent
12:00 – 12:20 Christian Mück-Lichtenfeld
pdf Visualizing cooperativity: non-additive contributions to the deformation density
12:20 – 12:40 Johannes Hoja, Alexander F. Sax, Krzysztof Szalewicz
pdf Dispersion Interaction in Systems with Moderate Hydrogen Bonds
12:40 – 14:30 Lunch
Cutting edge quantum chemistry I.
Session Chair: Géza Fogarasi
14:30 – 15:10 Mihály Kállay, Zoltán Rolik, Lóránt Szegedy, István Ladjánszki, Bence Ladóczki
pdf Accurate calculations for large molecules: an efficient local CCSD(T) approach
15:10 – 15:40 O. Demel, S. Kedzuch, Jozef Noga, J. Pittner
pdf State specific explicitly correlated multi-reference coupled cluster method including perturbative triple-excitations correction
15:40 – 16:00 Elisa Rebolini, Julien Toulouse, Andreas Savin
pdf Influence of long-range correlation on molecular excitation energies calculated with range-separated TDDFT
16:00 – 16:20 Coffee Break
Cutting edge quantum chemistry II.
Session Chair: Attila Bende
16:20 –16:50 Leticia Gonzalez
pdf Disentangling molecular pathways after light irradiation
16:50 – 17:10 Freija De Vleeschouwer, A. Chankisjijev, W. Yang, P. Geerlings, F. De Proft
pdf Inverse Molecular Design: Pushing the Boundaries of Intrinsically Stable Radicals
17:10 – 17:30 Alessandro Genoni
pdf Extremely Localized Molecular Orbitals from X-ray Diffraction Data
17:30 – 17:50 Itamar Borges
pdf The Electronic and Ionization Specrta of the Energetic Molecule 1,1-Diamino-2,2-Dinitroethylene (Fox-7)
17:50 – 18:10 Andrei L. Tchougréeff, Richard Dronskowski
pdf RVB Electronic States in Solid State Quantum Chemistry: CuNCN
18:30 – 20:00 Dinner
20:00 – 21:00 Poster Session
Tuesday, 3 September 2013
Computational chemistry of solid states and surfaces I.
Session Chair: Manuel Yanez
8:30 – 9:10 Richard Dronskowski
pdf Thermochemistry of Solid-State Materials from First Principles
9:10 – 9:40 Steven Parker, M. Molinari, J. Grant, T. V. Shapley, Runliang Zhu
pdf Atomistic simulation of structure, stability and adsorption at oxide and mineral surfaces
9:40 – 10:00 Balázs Hajgató, S. Güryel, Y. Dauphin, J-M. Blairon, G. Van Lier, H. E. Miltner, F. De Proft, P. Geerlings
pdf Intrinsic Mechanical Properties of Two-dimensional Graphitic Systems: A Computational Study
10:00 – 10:20 Dario Alfe, Roberto Verucchi, Simone Taioli
pdf Non-adiabatic ab-initio molecular dynamics of Supersonic Beam epitaxy of Silicon Carbide at room temperature
10:20 – 10:50 Coffee Break
Computational chemistry of solid states and surfaces II.
Session Chair: György Lendvay
10:50 –11:20 Marcus A. Neumann, B. Doser
pdf Algorithms for automated crystal structure prediction
11:20 – 11:40 P. Gamallo, H. Prats, Ramon Sayos
pdf ReaxFF Molecular Dynamics Study of CO Collisions on an O-preadsorbed SiO2 Surface 
11:40 – 12:00 Nicholas Williams, M. Molinari, S.C. Parker, M. Storr
pdf Atomistic Simulation of Structure and Transport Properties in Polycrystalline UO2
12:00 – 12:20 Anuar Aldongarov, I.S. Irgibayeva, H. Agren, K. Hermansson
pdf Optical Properties of Small CdS Nanoclusters
12:20 – 12:40 M. El Khatib, Stefano Evangelisti, T. Leininger, G.L. Bendazzoli
pdf Finite-Size Effects in Graphene Nanostructures
12:40 – 14:30 Lunch
15:00 – Excursion (including dinner)
Wednesday, 4 September 2013
Bridging grid- and super-computing for chemical calculations I.
Session Chair: Stefano Evangelisti
8:40 – 9:20 Elda Rossi
pdf Computational Chemistry and HPC: new technologies for data and computing
9:20 – 9:50 Thomas Müller
pdf High-End Supercomputers in Quantum Chemistry: Success Story or Failure?
9:50 – 10:10 Emanuele Coccia, D. Varsano, L. Guidoni
pdf Accurate quantum chemistry calculations for chromophores in photoactive proteins
10:10 – 10:30 Neil S. Ostlund, Miroslaw Sopek
pdf Applying the Semantic Web to Computational Chemistry
10:30 – 11:00 Coffee Break
Bridging grid- and super-computing for chemical calculations II.
Session Chair: Ivan Cernusak
11:00 –11:30 Gergely Sipos
pdf Bridging grid, cloud, supercomputing and storage resources at a global scale
11:30 – 11:50 Andrea Lombardi, N. Faginas Lago, M. Bartolomei, A. Lagana
pdf State-to-State Cross Sections and Rate Constants of Energy Transfer and Dissociation of Carbon Oxides in Gas Flows, Earth and Planetary Atmospheres
11:50 – 12:10 Victor P. Vysotskiy, Valera Veryazov
pdf Adaptation of the Molcas Quantum Chemistry Package to Modern Hardware
12:10 – 12:30 Daniel Roca-Sanjuán, M. Merchán, R. Lindh
pdf Towards the Understanding of the Chemiluminescence of Luminol
12:30 – 14:30 Lunch
Computational chemistry of biomolecules I.
Session Chair: Ramón Sayós
15:00 – 15:30 Josica Dolenc
pdf Refinement of peptide and nucleic acid structures from solution NMR data using molecular dynamics simulations
15:30 – 16:00 Roberto Improta
pdf The excited state decay in strongly coupled multichromophore systems: the DNA as a test case
16:00 – 16:20 Chandan Patel, Celine Dupont, Julian Garrec, Elise Dumont
pdf QM/MM-MD Modelling of Some Complex DNA Lesions: Which Tools? Which Answers? Which Challenges question?
16:20 – 16:40 Adam Liwo, M. Baranowski, C. Czaplewski, E. Gołaś, Y. He, D. Jagieła, P. Krupa, M. Maciejczyk, M. Makowski, M. Mozolewska, A. Niadzvedtski, S. Ołdziej, H.A. Scheraga, A.K. Sieradzan, A. Śleszyńska, R. Ślusarz, T. Wirecki, B. Zaborowski
pdf A Unified Coarse-Grained Model of Biological Macromolecules Based on Mean-Field Multipole-Multipole Interactions
16:40 – 17:00 Coffee Break
Computational chemistry of biomolecules II.
dedicated to Gábor Náray-Szabó
Session Chair: György Ferenczy
17:00 – 17:40 Pavel Hobza
pdf Structure and function of biomacromolecules and their complexes is determined by noncovalent interactions
17:40 – 18:00 Tamas Beke-Somfai
pdf Hyperfine Tuning in Complex Biomolecular Machines
18:00 – 18:20 Paul Mezey
pdf The Holographic Electron Density Theorem in Macromolecular Quantum Chemistry
18:20 – 18:40 Ilona Hudaky, Gábor Náray-Szabó, György Juhász, Rosa M. Ortuno, András Perczel
pdf Structure and stability of beta-peptide foldamers; toward a rational design
19:30 – Dinner / Celebration of Prof. Náray-Szabó
Thursday, 5 September 2013
Bioinformatics and molecular modelling in drug discovery I.
Session Chair: Andrzej Sokalski
9:00 – 9:40 Sándor Pongor, Roberto Vera, Zsolt Gelencsér, Dóra Bihary, Balázs Ligeti
pdf Bioinformatics of microbial communication and cooperation: from data-integration to drug design
9:40 – 10:10 Chris de Graaf
pdf In crystallo, in silico, veritas: Computational prediction of protein-ligand interactions
10:10 – 10:30 Emma Eriksson, J.P.M. Jämbeck, A.P. Lyubartsev, A. Laaksonen, L.A. Eriksson
pdf Molecular dynamics studies of liposomes as carriers for photosensitizing drugs
10:30 – 11:00 Coffee Break
Bioinformatics and molecular modelling in drug discovery II.
Session Chair: Gábor Náray-Szabó
11:00 –11:30 Slawomir Filipek
pdf Binding of agonists and antagonists to GPCRS
11:30 – 11:50 Adela Bobovska, J. Kóňa, I. Tvaroška
pdf Building of 3D QSAR Model with DFT interaction energy descriptors for the design of inhibitors of a sugar processing enzyme with a zinc ion co-factor
11:50 – 12:10 T. Mizushima, T. Kasumi, K. Araki, H. Kobayashi, Noriyuki Kurita
pdf Ab initio molecular simulations for proposing novel peptide inhibitors blocking the ligand-binding pocket of urokinase receptor
12:10 – 12:30 Andrzej Sokalski, W. Beker, E. Dyguda-Kazimierowicz, P. Kędzierski
pdf Analysis of Theozyme Design Methodology
12:30 – 14:30 Lunch

2nd Workshop on Theoretical Chemistry

and Computational Modelling


Thursday, 5 September 2013
First session
Chairman: Stefano Evangelisti
15:00 – 15:40 Antonio Lagana
pdf Molecular collisions: from understanding to accurate predictions
15:40 – 16:00 Leon Freitag, Leticia González
 pdf New insights into electronic structure of ruthenium complexes with ab-initio multiconfigurational methods
16:00 – 16:20 Vijay Gopal Chilkuri, Georges Trinquier, Nadia Benamor, Jean-Paul Malrieu, Nathalie Guihéry
pdf A strategy to design organic compounds presenting a double exchange phenomenon
16:20 – 16:40 Ana Martín Sómer, A. Cimas, M.-P. Gaigeot, R. Spezia, M. Yánez
pdf Reactivity of doubly charged cations in the gas phase: Insights from chemical dynamics and statistical approaches
16:40 – 17.00 Daryna Smyrnova, Kirill Zinovievs, Benjamien Moeyaert, Peter Dedecker, Arnout Ceulemans, Inaki Tunón, Servaas Michielssens
pdf Hybrid MD and QM/MM study of the chromophore isomerization in GFP-like proteins Dronpa and mAG
17:00 – 17:30 Coffee break
Second Session
Chairman: Daniel Roca
17:30 – 17:50 Muammar El Khatib, O. Brea, C. Angeli, S. Evangelisti, T. Leininger, G. L. Bendazzoli
pdf On the total position spread tensor
17:50 – 18:10 Elisa Rebolini
pdf Molecular electronic excitation energies with range separated TDDFT
18:10 – 18:30 Rafael García-Meseguer, Sergio Martí, J. Javier Ruiz-Pernía, Vicente Moliner, Inaki Tunón
pdf The Role of Protein Structure, Flexibility and Dynamics in Enzymatic Catalysis of a SN2 Reaction 
18:30 – 18:50 Ana Cunha, N. Melo, A. Vries, S-J. Marrink
pdf Development of combined multiscaling methods
18:50 – 19:10 Dumitru-Claudiu Sergentu, Daniel Roca-Sanjuán, Remco W.A. Havenith, Manuela Merchán, Ria Broer
pdf Revisiting the Intersystem Crossing in Benzophenone
19:10 – 19:30 Lucy Cusinato, R.W.A. Havenit, R. Broer
pdf Magnetic interactions in organic-inorganic hybrid copper materials

Friday, 6 September 2013
Third Session
Chairperson: Ria Broer
9:00 – 9:20 Oriana Brea, Manuel Yánez, Otilia Mó, Al Mokhtar Lamsabhi
pdf Gas phase [(uracil)2-Cu]2+ complexes stability. Reaction mechanisms for the formation of [(uracil)2-Cu]2+ and [(uracil-H)(uracil)-Cu]+ enolic complexes 
9:20 – 9:40 Athanasios Arvanitidis
pdf Study of the molecular orbitals contribution to the induced magnetic field. The aromaticity concept
9:40 – 10:00 Angelo Guissani, D. Roca-Sanjuán, M. Merchán
pdf On the photoinduced formation mechanism of cyclobutane pyrimidine dimers
10:00 – 10:20 Dariusz Piekarski, S. Díaz-Tendero, F. Martín, M. Alcamí
pdf Stability and fragmentation dynamics of excited amino acids in gas phase: glycine and beta-alanine
10:20 – 10.40 Andrii Rudavskyi, C. Sousa, C. Marian, C. de Graaf, R. Broer
pdf Intersystem crossings in [Fe(phen)3]2+ spin crossover complex 
10:40 – 11:00 Joaquin Calbo, J. Aragó, E. Ortí R. García, M. Roca, I. Tunón
pdf Hybrid QM/MM protocol to estimate binding free energies for π–π donor–acceptor supramolecular assemblies



Poster presentations
P-01 Gerard Alcover, Maria-Angels Carvajal, Rosa Caballol, Coen de Graaf
pdf Spin-Crossover in Ni-porphyrin compounds
P-02 A.P. Bhati, Dirk Andrae
pdf Quantum chemistry for complete classes of compounds
P-03
Juan Aranda, K. Zinovjev, K. Swiderek, M. Roca, I. Tunón
pdf Reaction mechanism and molecular dynamics analysis of M. Hhai C5-Cytosine-methyltransferase
P-04 Katharina Boguslawski, Pawel Tecmer, Gergely Barcza, Örs Legeza, Markus Reiher
pdf Quantum information analysis of bond-formation processes
P-05 Johan Johansson, Nina Kann, Bengt Nordén, Tamás Beke-Somfai
pdf CLICKOMER: A combined theoretical and experimental study of d-amino acid based peptidomimetic foldamers built from 1,5 triazole amino acids
P-06 Zsuzsanna Benda, Péter G. Szalay
pdf Details of the excited state potential energy surfaces of adenine by coupled-cluster techniques
P-07 Attila Bende
pdf Low-lying excited-states of benzyluracil isomers
P-08 Agris Berzinš, A. Actinš
pdf Computational study of the dehydration process of mildronate dihydrate
P-09 Agris Berzinš, A. Actinš
pdf Computational study of the intermolecular interaction energies in droperidol solvates
P-10
Alba Campo-Cacharrón, Enrique M. Cabaleiro-Lago, Jesus Rodriguez-Otero
pdf Analysis of the interaction between ions and substituted buckybowls
P-11 
Jozef Federič, Ivan Černušák
pdf Microsolvation of halogen-ammonia ion-pairs
P-12
Chi-Ruei Pan, Po-Tung Fang, Jeng-Da Chai
pdf Asymptotic Correction Schemes for Semilocal Exchange-Correlation Functionals
P-13 J. Chandramohan, G. Ohanessian, C. Clavaguéra
pdf Structures, dynamics and ir spectra of hydrated tryptamine cluster ions
P-14 Jennifer C. Crabtree, E.J. Mitchell, S.C. Parker, J.A. Purton
pdf Adsorption and transport of CO2 at faujasite surfaces
P-15 Zsófia Dubrovay
pdf Can a structural formula correctly represent the real molecular structure?
P-16 Lisa A. Fredin
pdf Utilizing DFT to improve understanding of photochemical transition metal complexes
P-17 Chunxia Gao, James A.L. Brown, Martin Scobie, Thomas Helleday, Leif A. Eriksson, Noel F. Lowndes
pdf Rational design of a histone acetyltransferase tip60 inhibitor
P-18 Marcin Górecki, Wojciech Szczepek, Jadwiga Frelek
pdf Solid-state chiroptical study of linezolid and finasteride
P-19 Arzu Hatipoglu, Hüseyin Dedeoglu, Zekiye Cinar
pdf Reactivity descriptors for the degradation reactions of organophosphorous compounds
P-20 Svante Hedström, P. Persson
pdf Size-converged properties of light-harvesting polymers obtained by quantum chemistry
P-21 Leo F. Holroyd, T. van Mourik
pdf Structure and energetics of the mutagenic dna base analog 5-bromouracil
P-22 Ionel Humelnicu, Doina Humelnicu
pdf Non-covalent interactions of aromatic structures in nanotubes
P-23 Imre Jákli, Attila Móricz, Dóra Papp, András Perczel
pdf Aromatic-anion interaction in the perspective of a new portable NBO visualization program
P-24 Petra Kalinovčić, O. Jović, T. Hrenar
pdf Quantum chemical investigation of 2-(methylideneamino)acetonitrile
P-25 Pharit Kamsri, A. Srisupan, P. Meewong, A. Punkvang, P. Saparpakorn, S. Hannongbua, P. Wolchann, U. Leartsakulpanich, P. Pungpo
pdf Elucidating the structural basis of diphenyl ether derivatives as highly potent enoyl-acp redutase inhibitors through molecular dynamics simulations
P-26 A. Wernbacher, E. Rynkowska, L. Karpenko-Jereb, W. Kujawski, Anne-Marie Kelterer
pdf Interaction of cation exchange membrane with the solvent methanol and water
P-27 Marta Knitter, Petter Persson
pdf Titanium dioxide nanoparticles modeled by quantum chemical methods
P-28 Balázs Krámos, J. Oláh
pdf QM and QM/MM calculations reveal the mechanism of final step of the aromatization reaction catalyzed by human aromatase
P-29 E. Shimizu, R. Hoshino, K. Nomura, V. I. Danilov, Noriyuki Kurita
pdf Reaction mechanism of DNA base pair with hydroxyl radical: DFT calculations in vacuum and in water
P-30 Anikó Lábas, B. Krámos, G. N. Nagy, B. G. Vértessy, J. Oláh
pdf QM and QM/MM study of cation-p interactions
P-31 Al Mokhtar Lamsabhi, Otilia Mó, Manuel Yánez, Violette Haldys, Jean-Yves Salpin, Jeanine Tortajada, Jean-Claude Guillemin
pdf Cu+ reactions with aminoacetonitrile, a potential pre-biological precursor of glycine
P-32 Marco Lerario, Alexandre L. Magalhaes
pdf A study of interaction potentials for H2 adsorption in SWNT: a possible way to more realistic predictions
P-33 Yuan Liu, Annika Lenz, Lars Ojamäe
pdf IR Spectra of (H2O)100 and Contributions from Specific H-Bond Topologic Configurations Studied by DFT Calculationations
P-34 Ayyaz Mahmod, Ricardo Luiz Longo
pdf Structure of 1-Benzyl-5-amino-1H-tetrazole studied by X-ray diffraction, DFT calculations, NMR, FTIR and UV-visible spectra
P-35 S. Maintz, V. L. Deringer, A. L. Tchougréeff, R. Dronskowski
pdf Projecting local chemical information from delocalized plane-wave calculations
P-36 Alpeshkumar K. Malde, Alan E. Mark
pdf Validation of ligands in X-ray crystal structures: Molecular Dynamics simulations and Free Energy calculations
P-37 Gergely Matisz, A. Wernbacher, A-M. Kelterer, W. M. F. Fabian, S. Kunsági-Máté
pdf Liquid structure of methanol – water binary mixture – a theoretical study
P-38 James L. McDonagh, David S. Palmer, Tanja van Mourik, John B. O. Mitchell, Maxim V. Fedorov
pdf A First Principles Prediction of Intrinsic Aqueous Solubility of Crystalline Drug-like Molecules
P-39 Paul McKeown, J.C. Crabtree, V. P. Ting, T. J. Mays, S. C. Parker
pdf Molecular Modelling of Hydrogen Storage in Nanoporous Materials
P-40 Satoshi Miyagi, Kyoshiro Murata, Mitsuko Ishihara-Sugano, Satoshi Itoh, Noriyuki Kurita
pdf Specific interactions and dimerization mechanism between aryl hydrocarbon receptor and co-factor protein: classical MD and ab initio FMO simulations
P-41 Antonio Monari
pdf Photophysics of Chromophores Interacting with Biological Macromolecules: TD-DFT and QM/MM
P-42 Salvador Moncho, E. N. Brothers, B. G. Janesko
pdf Density functional’s performance in modeeling the decomposition of CH3OH by Cu4 clusters
P-43 Marc Mulet-Gas, N. Cheng, A. Rodríguez-Fortea, L. Echegoyen, J. M. Poblet
pdf Electronic structure and stabilization of non-IPR sulfide cluster fullerenes
P-44 Akisumi Okamoto, A. Yano, K. Nomura, S. Higai, N. Kurita
pdf Global search for stable conformation of amyloid-b peptide in explicit water by replica exchange MD simulations combined with ab initio MO method
P-45 Marta K. Olszówka, M. Musiał
pdf Multireference coupled cluster study of molecular and atomic oxygen
P-46 J. Noga, Gabriela Orešková, J. Šimunek
pdf Quantum-chemical calculation of geometry and spectral properties of glycolato peroxido complex of vanadium (V) with [Zn(H2O)6]2+ cation
P-47 Hiroki Otaki, K. Ando
pdf Dipole induction and isotope effect on dielectric phase transition in hydrogen-bonded molecular crystal
P-48 K. Csankó, B. Tolnai, P. Sipos, O. Berkesi, István Pálinkó
pdf Structural features of heteroatom-containing cinnamic acid dimers and their extended, hydrogen-bonded aggregates
P-49 Predrag V. Petrović, Jean-Pierre Djukic, Stefan Grimme, Snežana D. Zarić
pdf On the self-agregation of oxaliplatin in solution and in the gas phase: experimental and theoretical investigations on the origins of self-association
P-50 Tadeusz S. Pluta, M. Kolaski, J. Kauczor
pdf Excitation energies and electric properties of the excited states of the PNA molecule
P-51 Yulia G. Polynskaya, D.A. Pichugina, N.E. Kuz’menko
pdf Oxygen interaction with silver clusters and bimatallic gold-silver cluster
P-52 Eszter S. Pós, György Tarczay, Péter G. Szalay
pdf Matrix-isolation uv and computational study of the excitation spectrum of adenine
P-53 Maitreyi Robledo, Sergio Díaz-Tendero, Fernando Martín, Manuel Alcamí
pdf Charge transfer in molecules and ultrathin insulating films deposited on metal surfaces
P-54 Fabiola E. Medina, Jesus Rodriguez-Otero, Enrique M. Cabaleiro-Lago
pdf Interaction between halogen anions and heterasumanenes
P-55 Kai I. Ruusuvuori, P. Hietala, O. Kupiainen, T. Kurtén, H. Vehkamäki
pdf The charging of amine containing clusters using protonated acetone
P-56 Sergi Saureu, Coen de Graaf
pdf The role of the solvent effects on the electronic transitions in FeII and RuII complexes
P-57 Paweł Artur Siuda, J. Sadlej
pdf NMR shielding constants of methane and carbon dioxide clathrate hydrates
P-58 Paweł Artur Siuda, J. Sadlej
pdf Nucleation and growth of methane clathrate hydrate crystal - molecular dynamics study
P-59 Ján Skoviera, Ivan Cernusák, Florent Louis
pdf Structure and reactivity of CsxHy  clusters
P-60 Sriraj Srinivasan, Robert G. Syvret
pdf Fluorination over Chromium Oxide Catalyst to Produce Hydrofluoroolefins: a Quantum Chemical Study
P-61 Maria Sudolská, L. Cantrel, I. Černušák
pdf Complexes of Cs, CsOH, CsI and Cs2I2 with water
P-62 Borys K. Szefczyk, R. Roszak
pdf First-principlesmolecular dynamics simulations of NaYF4 hexagonal phase
P-63 Tibor Szilvási, T. Veszprémi
pdf How to synthesize reactive species: the case of hexasilabenzene and hexagermabenzene
P-64 Attila Tajti, György Lendvay, Péter G. Szalay
pdf Theoretical investigation of the singlet oxygen dimer using multi-reference Techniques
P-65 Guido Todde, S. Hovmöller, A. Laaksonen, F. Mocci
pdf Glucose oxidase from Penicillium amagasakiense: a Molecular Dynamics study of its stability
P-66 C. Selçuki, Gülin Ürgenç
pdf Investigation of the reactions of hydroxyl radical with glycine and alanine by computational methods
P-67 Romain Vandeputte, Florent Louis, Laurent Cantrel
pdf Thermochemistry of CsxByOz compounds and microsolvatation of CsBO2
P-68 Jonas Boström, Victor P. Vysotskiy, Valera Veryazov
pdf Constrained fragment optimization in internal coordinates
P-69 Min Wu, Ake Strid, Leif Eriksson
pdf Prediction of the three-dimensional structure of the plant uvr8 photoreceptor dimer, and the key residues in UV-B regulated signalling pathway
P-70 Z.N. Ling, S. Yue, I.K.S. Yap, Wai Keat Yam
pdf Molecular docking simulation of ganoderic acid compounds on anti-hypertensive targets
P-71 Stephen R Yeandel, M. Molinari, S.C. Parker, D.C. Sayle, R. Freer
pdf Atomistic Simulation of Thermoelectric Oxides
P-72 Yahya Yasin Yilmaz, C. Selcuki
pdf Effect of implicit and explicit solvent models on the zwitterionic form of anserine
P-73 Leon Freitag, Leticia González
 pdf Ab-initio multiconfigurational calculations on [Ru(bipy)3]2+