June 28th to July 1st, 2016Castellón de la Plana, Spain
ESPA 201610th Congress on
Electronic Structure:Principles and Applications
ESPA 2016
3
INDEXOrganizing Committee ...........................................7Scientific Committee ...............................................7Programme ..............................................................9Topics .......................................................................17Plenary Lectures .....................................................43Keynote Lectures ....................................................57Posters .....................................................................85Index of authors ...................................................233
June 28th to July 1st, 2016Castellón de la Planta, Spain
ESPA 201610th Congress on
Electronic Structure:Principles and Applications
Organizing and Scientific Committee
ESPA 2016
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LOCAL ORGANIZING COMMITTEE
Presidency Of The Congress
Members of the Organizing Local Committee
INTERNATIONAL SCIENTIFIC BOARD
Rosa Caballol, Universitat Rovira i Virgili, SpainChistopher J. Cramer, University of Minnesota, USARenato Contreras, Universidad de Chile, ChileGernot Frenking, Philipps-Universität Marburg, GermanyLeticia Gonzalez, University of Vienna, AustriaFahmi Himo, Stockholm University, SwedenAntonio Largo, Universidad de Valladolid, SpainElson Longo, Universidade Estadual Paulista São Paulo, BrazilAngel Martín-Pendás, Universidad de Oviedo, SpainBenedetta Mennucci, Università di Pisa, ItalyChristian Minot, Université Pierre et Marie Curie, FranceFrancisco Muñoz, Universitat de lês Illes Balears, SpainOtilia Mó, Universidad Autónoma de Madrid, SpainJuan Novoa, Universidad de Barcelona, SpainJosep M. Oliva, CSIC Madrid, SpainFrancisco Olivares del Valle, Universidad de Extremadura, SpainMaria João Ramos, Universidade do Porto, PortugalManuel Ruiz-Lopez, University of Lorraine, FranceNino Russo, Università della Calabria, ItalyEnrique Sánchez-Marcos, Universidad de Sevilla, SpainBernard Silvi, Université Pierre et Marie Curie, FranceMariona Sodupe, Universitat Autonoma de Barcelona, SpainMiquel Solà, Universitat de Girona, SpainOrlando Tapia, Uppsala University, SwedenJesus Ugalde, Universidad del Pais Vasco, SpainIan Williams, University of Bath, United KingdomManuel Yañez, Universidad Autónoma de Madrid, Spain
Juan BertránSilvia FerrerLourdes GraciaFernando LatreRosa LlusarSergio Martí
Monica OlivaJavier Ruiz PerniaMaria Teresa RocaKatarzyna SwiderekIñaki Tuñón
Juan Andrés (Chairman)Armando Beltrán (co-Chairman)Vicente Moliner (co-Chairman)
Sixte Safont (co-Chairman)Raquel Castillo (Secretary)
June 28th to July 1st, 2016Castellón de la Planta, Spain
ESPA 201610th Congress on
Electronic Structure:Principles and Applications
Programme
ESPA 2016
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MONDAY, JUNE 27- Aula Magna Estce
5th Workshop on Theoretical Chemistry and computational Modelling
08:45 Opening. Manuel Yáñez, Coordinator of the TCCM Master
09:00 Plenary Lecture: Ana Martín Sómer (Université d’Evry, Paris, France) Chemical reaction dynamics of gas phase ion fragmentation: a key step
towards theoretical mass spectrometry. Oral Communications First session. Chairwoman: Otilia Mó (Autonomous University of Madrid)
09:45 Understanding the role of enzyme dynamics in hydride transfer reactions. Manuel Delgado Huguet (University Jaume I Castellón)
10:05 Comparative quantum-chemistry study of the intrinsic reactivity of re-active oxygen species with DNA/RNA nucleobases and UV-vis spectra of the formed products.
Antonio Francés Monerris (University of Valencia)
10:25 The behavior of the spin-partitioned position spread tensor in the bond stretching of diatomic molecules.
Oriana Brea (Autonomous University of Madrid)
10:45 Coffee Break
Second session. Chairman: Iñaki Tuñón (University of Valencia)
11:00 Toward accurate solvation energies of large biological systems. Sonia Romero (University of Barcelona)
11:20 DFT as a powerful tool for the comprehension of the mechanisms of organic reactions.
Enrique Arpa (Autonomous University of Madrid)
11:40 Towards the understanding of the absorption properties of halogen compounds -- a CASPT2 study.
Sebastian Sitkiewicz (University of Valencia)
12:00 Molecular electric moments calculated by using natural orbital functio-nal theory.
Ion Mitxelena (University of the Basque Country)
12:20 Resonance assisted hydrogen bonds from the perspective of IQA. dispersion-corrected density functional theory. José Manuel Guevara Vela (University of Oviedo)
12:40 Cation recognition through a ferrocene and silicon-containing oxathia-crown.
Carlos Martín (Autonomous University of Madrid)
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13:00 Pyreneimidazole-based supramolecular polymers: a theoretical ins-pection through.
Joaquín Calbo (University of Valencia)
13:20 Self assembled monolayer polymorphs: the role of halogen bonding. Ana Sanz Matías (Catholic University of Leuven)
13:40 Lunch Break
Third session. Chairman: Enrique Sánchez Marcos (University of Seville)
15:30 Looking into the adsorption processes of organic molecules on metal surfaces.
Fernando Aguilar (Autonomous University of Madrid)
15:50 [MoO2]2+ core responsible for the deoxygenation of aromatic nitro-
compounds. Marta Castiñeira Reis (University of Vigo)
16:10 Impact of temperature and stress on the friction-like mode of graphite. César Menéndez (University of Oviedo)
16:30 Donor/acceptor supramolecular complexes of fullerene buckybowls. Paula Pla (University of Valencia/Autonomous University of Madrid)
16:50 Modulation of the internal properties of antimicrobial cyclic peptides. A molecular dynamics study.
Martín Calvelo (University of Santiago)
17:10 Development of flexible and polarizable ion-water interaction potential for heavy alkaline ions (Rb+ and Cs+).
Application to gas phase [M(H2O)n]+ clusters.
Daniel Zein (University of Seville)
17:30 Cofee Break
Fourth session. Chairman: Juan Novoa (University of Barcelona)
17:45 Modeling of copper sulfide quantum dots for solar cell applications. Javier Amaya Suárez (University of Seville)
18:05 Estimation of hydrocarbon/water interfacial tension from MD Simulations. Elena Rodríguez Remesal (University of Seville)
18:25 Defining the hydration structure of metal aquaions exhibiting anisotro-pic solvent environments: the case of actinyls, AnO2
2+/+. Sergio Pérez Conesa (University of Seville)
18:45 Understanding the selectivity of a-hidrosilylation of terminal alkynes catalyzed by Rh, Ir complexes: A DFT theoretical study.
Julen Munárriz (University of Zaragoza/University of Valencia)
19:05 Thermal relaxation mechanism in photoswitching GFPs. Daryna Smyrnova (Catholic University of Leuven)
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TUESDAY, JUNE 28- Paraninfo (Auditorium)
08:00 Registration
08:30 Open Ceremony
Session I. Chairman: Ian Williams (University of Bath, UK)09:00 Plenary 1. On the calculation of the non linear optical properties of
crystalline compounds. Roberto Dovesi
09:40 O1 Some unusual properties from numerical atomic calculations. Rogerio Custodio
10:00 O2 Extending the molecular size in accurate quantum-chemical cal-culations: the equilibrium structure and spectroscopic properties of building-blocks of biomolecules.
Cristina Puzzarini
10:20 O3 Separation of dynamic and nondynamic correlation. Eduard Matito
10:40 O4 Estimating electronegativity from the topology of the bond electron density.
Ricardo Mosquera
11:00 Coffee Break
Session II. Chairwoman: Otilia Mó (Autonomous University of Madrid, Spain)11:30 Plenary 2. Towards an atomistic understanding of sodium-ion batteries’
perspectives. Elena Akhmatskaya
12:10 O5 High pressure simulations of CO2 and CH4 clathrates hydrates. Fer-nando Izquierdo-Ruiz
12:30 O6 How carbohydrate-active enzymes work. Carme Rovira
12:50 O7 Conjugated-carbon nano-structures: decorations & defects in grapeneic species.
Douglas J. Klein
13:10 O8 Doping as a strategy to improve catalytic activity: theoretical in-sights in the ceria-gallia system.
Monica Calatayud
13:30 Lunch
Session III. Chairman: Manuel Ruiz-López (University of Nancy, France)15:30 Plenary 3 How statistical indicators can be misleading. Andreas Savin
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16:10 O9 Theoretical insights of metallic Ag growth on a-Ag2WO4 upon elec-tron irradiation.
Miguel San-Miguel
16:30 O10 Development of fast tight-binding methods: numerical approxi-mation of two-electron integrals.
Pedro M. Lopes
16:50 O11 Mechanisms of spin transitions on copper-nitroxide-base mole-cular magnets.
Carmen Jimenez Calzado
17:10 O12 Adventures in energy landscapes - oxides, phosphides and sulfides. Neil L. Allan
17:30 Poster Session/ Coffee Break (P1 to P67)
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WEDNESDAY, JUNE 29
Session IV. Chairman: José Maria Lluch (Autonomous University of Barcelona, Spain)09:00 Plenary 4. Reduction of CO2 to methanol by an organic hydride via
hydride transfer/proton transfer steps. James T. Hynes
09:40 O13 Mechanisms of molecular machines. Michel A. Van Hove
10:00 O14 Hydrogen bonded anion-anion complexes. Ibon Alkorta
10:20 O15 Gold and silver nanostructures, experiments and simulations. Edison da Silva
10:40 O16 Quantum chemistry embedment in photonics. Orlando Tapia Olivares
11:00 O17 Quantum hydrogen-bond symmetrization and high-temperature superconductivity in the hydrogen sulfide system.
Ion Errea
11:20 Coffee Break
Session V. Chairman: Jesús Ugalde (University of the Basque Country)11:50 Plenary 5. A neutron’s view of water. Alan K. Soper
In Memoriam Jon Mikel Azpiroz
12:30 O18 Near infrared photoactivation of anticancer metal. Luca Salassa
12:50 O19 Metallic nanoclusters as catalysts: towards a greener chemistry. Elisa Jimenez Izal
13:10 O20 Aluminium and aluminium/gold clusters. Jon Mattin Matxain Beraza
13:30 O21 Understanding colloidal semiconductor nanocrystals with com-putational chemistry: towards realistic models.
Iván Infante
13:50 Lunch
18:00 Peñiscola Tour and Cocktail in Mandarina’s Club
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THURSDAY, JUNE 30
Session VI. Chairman: Manuel Yáñez (Autonomous University of Madrid, Spain)09:00 Plenary 6. A multidisciplinary approach to heterogeneous catalysis.
Avelino Corma
09:40 O22 The chemotherapeutic properties of uva photoactivatable thiated nucleobases unravelled by molecular simulations.
Inés Corral
10:00 O23 Why hydrogen abstraction from methanol by OH is drastically enhanced at low temperature?
Antonio Fernández-Ramos
10:20 O24 Computational methods for energy materials: challenges and related issues.
Doublet Marie-Liesse
10:40 O25 Binding triazole-based inhibitors to HIV-1 reverse transcriptase. Piotr Paneth
11:00 Coffee Break
Session VII. Chairwoman: Àngels González Lafont (Autonomous University of Barce-
lona, Spain)11:30 Plenary 7. Simulating complex systems. Michele Parrinello
12:10 O26 Solvent effects on the deactivation paths of PYP chromophore derivatives.
María Elena Martín Navarro
12:30 O27 Exploring protein conformational promiscuity. Modesto Orozco
12:50 O28 Learning from nature: computational investigation of bioinspired catalysts.
Emilia Sicilia
13:10 O29 Glycosidic-bond biosynthesis. Insights from QM/MM methods. Laura Masgrau Fontanet
13:30 Lunch
Session VIII Chairman: Juan Novoa (University of Barcelona, Spain)
15:30 O30 Interpretation of the reduced density gradient and other kinetic energy density based bond descriptors.
Julia Contreras-Garcia
16:10 O31 The reactivity in fullerenes with different charges and spin states. Aromaticity effects. Miquel Solà Puig
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16:30 O32 Nonclassical carbocation rearrangements. Gabriel Merino
16:50 O33 Oxidative coupling with Cu and Rh catalysts. Feliu Maseras
17:10 O34 Tuning the ligand field strength and intersystem crossing in Fe(II)-polypyridines via steric and electronic effects.
Elena Jakuvicova
17:50 Poster Session/ Coffee Break (P68 to P146)
21:00 Gala Dinner. Hotel Luz Castellón Restaurant
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FRIDAY, JULY 1
Session IX Chairman: Enrique Sánchez Marcos (University of Seville, Spain)09:00 Plenary 8. Catalysis on metal-organic framework nodes. Christopher J. Cramer
09:40 O35 CeOx/TiO2 nanostructured interfaces as highly active catalysts: insights from first principles calculations.
Javier Fernández Sanz
10:00 O36 Conformational changes of polypeptides in water induced by irradiation.
Adolfo Bastida
10:20 O37 Progresses and challenges in the computational study of enzy-matic mechanisms.
Pedro Fernandes
10:40 O38 Quantum chemical modeling of mechanisms and selectivities in homogenous catalysis.
Fahmi Himo
11:00 Coffee Break
Session X Chairwoman: Rosa Caballol. (University Rovira i Virgili, Spain)11:30 Plenary 9. Computational modelling of polyoxometalates: from redox
properties to photocatalysis. Josep M. Poblet
12:10 O39 Applications of non-adiabatic chemistry in biology and techno-logy.
Daniel Roca-Sanjuán
12:30 O40 Computing arrows: reaction mechanisms of hypervalent iodine reagents.
Agustí Lledós
12:50 O41 Characterizing free volume voids in lipid membranes combining experimental and computational techniques.
Jon Iñaki Mujika
13:10 O42 Closed-shell interactions and chemical bonding: electronic struc-ture and topological. Esmail Alikhani
13:30 O43 DFT based studies on bio/biological materials. Frederik Tielens
13:50 Closing Ceremony
14:15 Lunch
June 28th to July 1st, 2016Castellón de la Planta, Spain
ESPA 201610th Congress on
Electronic Structure:Principles and Applications
Topics
ESPA 2016
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Theory. Methods and Foundations (TMF)
Materials Science (MS)
Structure and Chemical Reactivity (SCR)
Environmental Effects and Modelling (EEM)
June 28th to July 1st, 2016Castellón de la Planta, Spain
ESPA 201610th Congress on
Electronic Structure:Principles and Applications
Abstracts
ESPA 2016
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INDEX OF ABSTRACTS
PLENARY LECTURES
ON THE CALCULATION OF THE NON LINEAR OPTICAL PROPERTIES OF CRYSTALLINE COMPOUNDS 36R. Dovesi, M. Rérat, L. Maschio, B. Kirtman
TOWARDS AN ATOMISTIC UNDERSTANDING OF SODIUM-ION BATTERIES’ PERSPECTIVES 38E. Akhmatskaya, B. Escribano, A. Lozano, J. Carrasco
HOW STATISTICAL INDICATORS CAN BE MISLEADING 40B. Civalleri, R. Dovesi, E. R. Johnson, P. Pernot, D. Presti, A. Savine,f
REDUCTION OF CO2 TO METHANOL BY AN ORGANIC HYDRIDE VIA HYDRIDE TRANSFER/PROTON TRANSFER STEPS 41James T. Hynes, Chern-Hooi Lim, Aaron M. Holder, Charles B. Musgrave
A NEUTRON’S VIEW OF WATER 42A. K. Soper
SIMULATING COMPLEX SYSTEMS 44M. Parrinello
A MULTIDISCIPLINARY APPROACH TO HETEROGENEOUS CATALYSIS. 45Avelino Corma
CATALYSIS ON METAL-ORGANIC FRAMEWORK NODES 46C. J. Cramer
COMPUTATIONAL MODELLING OF POLYOXOMETALATES: FROM REDOX PROPERTIES TO PHOTOCATALYSIS 48J. M. Poblet
KEYNOTE LECTURES
SOME UNUSUAL PROPERTIES FROM NUMERICAL ATOMIC CALCULATIONS 49Rogério Custodio
EXTENDING THE MOLECULAR SIZE IN ACCURATE QUANTUM-CHEMICAL CALCULATIONS: THE EQUILIBRIUM STRUCTURE AND SPECTROSCOPIC PROPERTIES OF BUILDING-BLOCKS OF BIOMOLECULES 50Cristina Puzzarinia
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OPTICAL ABSORPTION MECHANISMS OF DNA: AG-NANOCLUSTER COMPLEX 198S. S. Alexandre, R. Longuinhos, A. D. Lúcio,, H. Chacham
NOVEL NANO-POROUS GRAPHITES FOR GAS STORAGE AND RELEASE 199M. Bartolomei, E. Carmona Novillo, G. Giorgi
GAS ADSORPTION ON GRAPHENE: A MULTISCALE INVESTIGATION USING DFT AND MOLECULAR DYNAMICS 201J. Wilson, A. Sánchez de Merás, N. Faginas-Lago, M. Ochando, I. G. Cuesta
DETERMINATION OF EXCHANGE COUPLING CONSTANTS IN LINEAR POLYRADICALS BY MEANS OF LOCAL SPINS 203J. M. Oliva, D. R. Alcoba, A. Torre, L. Lain, O. B. Oña, G. E. Massaccesi
QUANTUM APPROACHES TO THE INTERACTION OF RARE GASES WITH CARBON LAYERED MATERIALS 204J. Campos-Martínez, M. I. Hernández, M. Bartolomei
OPTICAL AND ELECTRONIC PROPERTIES OF AG-AU NANOALLOY CLUSTERS: A DFT STUDY 205P. Ranjan, A. Kumar, T. Chakraborty
ON THE MECHANISM OF BISTABILITY IN MOLECULE-BASED MAGNETS: THE PROTOTYPE PDTA CASE 206T. Francese, M. Deumal, J. R. Arino, J. J. Novoa
MECHANISMS OF MOO22+ CATALYZED OXYGEN ATOM
TRANSFER REACTIONS 208M. Castiñeira Reis, M. Marín Luna, C. Silva López, O. Nieto Faza
IMPACT OF TEMPERATURE AND STRESS ON THE FRICTION-LIKE MODE OF GRAPHITE 209C. Menéndez, A. Lobato, V. Baonza, J. M. Recio
RELEVANT Π-HOLE INTERACTIONS IN BIOLOGICAL SYSTEMS: THE CASE OF CHECKPOINT KINASE 2 211A. Frontera, A. Bauzá
ELECTRONIC STRUCTURESTABILITY AND DYNAMICS OF ANTIMONENE IN WATER. A DENSITY FUNCTIONAL THEORY STUDY 213F. Aguilar-Galindo, P. Ares, D. Rodríguez-San-Miguel, S. Díaz-Tende-ro, M. Alcamí, F. Martín, J. Gómez-Herrero, F. Zamora
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REACTION MECHANISM OF SULFONIC ACID + ALCOHOL ESTERIFICATION 234L. Salvatella
THEORETICAL STUDY OF THE WATER OXIDATION MECHANISM WITH NONHEME IRON COMPLEXES 236J. M. Luis, F. Acuña-Parés, M. Costas, C. J. Cramer, J. Lloret-Fillol
FOUR-COMPONENT RELATIVISTIC NMR CALCULATIONS IN TRANS-PLATINUM(II) COMPLEXES 238A. C. Castro, H. Fliegl, M. Cascella, T. Helgaker, M. Swart
EXPLORING TRIDIMENSIONAL AROMATICITY IN SMALL METAL CLUSTERS 239Ouissam El Bakouri, Ferran Feixas, Jordi Poater, Miquel Solà
ON THE UNIMOLECULAR AND BIMOLECULAR CHEMILUMINESCENCE MECHANISMS 240A. Francés-Monerris, F. A. Augusto, I. Fdez.-Galván, D. Roca-San-juán, E. L. Bastos, W. J. Baader, R. Lindh
MODIFYING THE TRANS-STILBENE PHOTOCHEMISTRY BY EXTERNAL FORCES 242C. Garcia-Iriepa, J. Léonard, D. Sampedro, L. M. Frutos
UNDERSTANDING THE REACTIVITY AND SELECTIVITY OF POLYCYCLIC AROMATIC YDROCARBONS: SHAPE AND SIZE DEPENDENCE 244Y. García-Rodeja, I. Fernández
THEORETICAL INSIGHTS INTO THE MECHANISM OF COPPER-CATALYZED CYCLOPROPANATION REACTION OF 2-BUTENE 246Z. Hormigón, B. Angulo, J. A. Mayoral, L. Salvatella
A THEORITICAL STUDY OF CO CATALYTIC OXIDATION ON FE CENTER EMBEDDED IN MONOLAYER PTSE2 248P. Lyu, J. He, P. Nachtigall
EFFECT OF LEWIS ACIDS ON THE CATALYTIC ACTIVITY FOR OLEFIN METATHESIS OF TUNGSTEN OXO ALKYLIDENE COMPLEXES 250J.H. Merino, X. Solans-Monfort
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INSIGHT INTO THE MECHANISM OF A TRIFLUOROMETHYLATION OF A WELL-DEFINED ARYL-NI(II) SPECIES VIA PUTATIVE NI(IV) OR NI(III) INTERMEDIATES 251S. Roldan, M. Rovira, F. Acuña-Parés, A. Company, J. M. Luis, X. Ribas
PROTEIN BACKBONE DEGRADATION VIA ·OH MEDIATED OXIDATION 252J. Uranga, O. Lakuntza, J. I. Mujika, E. Ramos, J. M. Matxain
WHAT ARE THE FACTORS CONTROLLING TOXIFICATION AND DETOXIFICATION PATHWAYS OF P450-DIETHYLNITROSAMINE 253Emadeldin M. Kamel, Al Mokhtar Lamsabhi
NEW PERSPECTIVES AND CHALLENGES IN PHOTODYNAMIC THERAPY: A RUII-PTII ASSEMBLY FOR A COMBINED ANTICANCER APPROACH 254M.E. Alberto, N.Russo, C. Adamo
PHYSICOCHEMICAL INSIGHTS ON THE PROTECTION EXERTED BY 3,5-DIHYDROXY-4-METHOXYBENZYL ALCOHOL (DHMBA) AGAINST OXIDATIVE STRESS TITLE 256A Y. Villuendas-Rey,1 J. R. Alvarez-Idaboy, A. Galano
MASS SPECTROMETRY USING CHEMICAL DYNAMICS SIMULATIONS 257A. Martín-Sómer, R. Spezia
ALUMINUM SPECIATION IN BIOLOGICAL SYSTEMS 259E. Formoso, J.I. Mujika, X. Lopez
COMPUTATIONAL PREDICTION OF THE PREFERENTIAL GLYCATION SITE OF A MODEL HELICAL PEPTIDE SYSTEM DERIVED FROM HUMAN SERUM ALBUMIN (HSA) 261J. Frau, F. Muñoz, D. Glossman-Mitnik
THEORETICAL STUDY ON NI(0)-CATALYZED CROSS-COUPLING OF METHOXYARENES WITH ARYLBORONIC ESTERS VIA C–O BOND ACTIVATION 263S. Mori, R. Konno, T. Hojo, M. C Schwarzer, H. Takahashi, M. Tobisu, N. Chatani
BORON-BORON ONE-ELECTRON SIGMA BONDS VS. B-X-B BRIDGED STRUCTURES 265E. Kusevska, M. M. Montero-Campillo, O. Mó, M. Yáñez
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COMPUTATIONAL STUDIES ON ORGANIC REACTIVITY IN IONIC LIQUIDS 265C.S. Pomelli
PALLADIUM PHOSPHINE SULFONATE CATALYSTS FOR THE HOMOPOLYMERIZATION OF ETHYLENE 267E. Rezabal, J. M. Ugalde
CHARACTERISTICS OF INTRAMOLECULAR BERYLLIUM BONDS 268M. Yáñez, O. Brea, I. Alkorta, O. Mó, J Elguero
QM/MM (ONIOM) STUDY OF THE REACTION CATALYZED Y ETHANOLAMINE AMMONIA LYASE 270J. Bonanata, E. L. Coitiño
MOLECULAR DYNAMICS SIMULATION OF THE FREE AND INHIBITOR-BOUND KRAS-PDEΔ SYSTEMS: INSIGHTS ON THE INHIBITION MECHANISM 272E. Boz, N. Ş. Tüzün, S. Durdağı
A DFT STUDY ON THE MODEL DEACETYLATION REACTION MECHANISM OF O-ACETYLPEPTIDOGLYCAN ESTERASE 274Z. Aksakal, M.M. Demirkızak, F.A. Sungur, N. Tüzün
STUDY OF THE REACTIVITY OF N-ACYLAZIRIDINES: DFT INVESTIGATIONS 276D. Missaoui , A. Rahmouni , O. Bensaid , N. Besbes
SCANNING THE EULER ANGLES TO STUDY THE SPATIAL DISPOSITION OF THE COMPLEX FORMED BY FULLERENES AND NANORINGS 278I. González-Veloso, J. Rodríguez-Otero, E. M. Cabaleiro-Lago
SINGLET OPEN-SHELL DIRADICAL NATURE AND REDOX PROPERTIES OF QUINONE DERIVATIVES. A QUANTUM CHEMICAL STUDY. 280D. López-Carballeira, F. Ruipérez
FLUXIONALITY AND ENERGY PARTICULARITIES INVOLVED IN THE DEHYDROGENATION OF AMMONIA-BORANE WITH GOLD TETRAMERS 282C.Z. Hadad, L. Mejía, F. Ferraro
A MECHANISTIC STUDY OF THE Α-HIDROSILYLATION OF TERMINAL ALKYNES BY BIS-NHC CARBENE RH(III) CATALYSTS 283J. Munarriz, V. Polo, M. Iglesias
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DFT CALCULATIONS ON CONVENTIONAL BINUCLEAR CUAAC REACTION MECHANISM AND RECENT EXPERIMENTS 285Y. Özkılıç, N. Ş. Tüzün
STUDY OF THE AFFINITY OF MOLECULES AS PYRIDINEADENINEPYRONIN G OR PORPHYRIN FOR ACTIVE SERS SUBSTRATES 287J.M. Hermida-Ramón , M. Mandado , A. Peña-Gallego , I. Pérez-Juste
SPECTROSCOPIC AND PHOTOPHYSICAL PROPERTIES OF PORPHYCENE: A RASSPT2 STUDY 289M. Rubio, M. Wibowo, A. Más-Esteve, D. Roca-Sanjuán
THEORETICAL STUDIES ON THE N-H BOND ACTIVATION OF AMMONIA BY CNC-IRIDIUM(I) COMPLEXES VIA METAL-LIGAND COOPERATION 290N. Serrano, M. A. Gallardo, V. Polo, M. A. Casado
ATMOSPHERIC CHEMISTRY UNDER A LOUPE -THEORETICAL STUDY ON LIGHT ABSORPTION BY HALOGEN COMPOUNDS 292S. P. Sitkiewicz, A. Saiz-Lopez, R. Notario, J. Z. Dávalos, J. M. Oliva, D. Roca Sanjuán
AG IN CLICK REACTION: A DFT STUDY 294Nurcan Ş. Tüzün, Esra Boz
RESONANCE EFFECTS IN THE ANGULAR DISTRIBUTIONS OF THE F+HD À(0,0,0) HF(3,0,0)+D REACTION 296D. Sokolovski, C. Echeverría-Arrondo, E. Akhmatskaya, D. De Fazio
A TOPOLOGICAL POINT OF VIEW OF THE Z PREFERENCE: HYPERCONJUGATIVE INTERACTION IS NOT THE SOURCE 297D. Ferro-Costas, R. A. Mosquera, A. M. Márquez, M.I. Hermosa, J. Fdez. Sanz
STRUCTURALELECTRONICVIBRATIONAL AND TOPOLOGICAL ANALYSIS OF SINGLE-WALLED ZINC OXIDE AND CARBON NANOTUBES 300Julio R. Sambrano
STUDY OF THE HYDROGEN ABSTRACTION STEP OF ARACHIDONIC ACID IN CORAL 8R-LIPOXYGENASE 301P. Saura, R. Suardíaz, E. Rosta, À. González-Lafont, J.M. Lluch
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IMPLICATIONS OF SOLVENT ORGANIZATION UPON COVALENT HYDRATION OF BIPYRIDINE IN [(NH3)3(BPY)RU=O]3+ 303
A. Ozkanlar, A. E. Clark
UNDERSTANDING THE REGIOSELECTIVITY OF HUMAN 15-LIPOXYGENASE-2: A QUANTUM/MECHANICS/MOLECULAR MECHANICS FREE ENERGY SIMULATION 305À. González-Lafont, R. Suardíaz, P. G. Jambrina, L. Masgrau, E. Rosta, J. M. Lluch
BENZOPHENONE MEDIATED DNA PHOTOSENSITIZATION: ENERGY TRANSFER AND HYDROGEN ABSTRACTION MECHANISMS 307M. Marazzi, S. Mai, H. Gattuso, D. Roca-Sanjuán, L. González, A. Monari
RADIATION INDUCED AND OXIDATIVE DNA DAMAGES: FROM PHOTOCHEMISTRY TO EPIGENETIC MODULATION 309A. Monari, H. Gattuso, M. Marazzi
PATHWAYS FOR ARENE OXIDATION IN NON-HEME DIIRON ENZYMES: LESSONS FROM QM/MM STUDIES ON BENZOYL COENZYME A EPOXIDASE 311T. A. Rokob
REACHING MULTINANOSECOND TIMESCALES IN COMBINED QM/MM MOLECULAR DYNAMICS SIMULATIONS 313M. F. Ruiz-Lopez, M. T. Martins-Costa
MD SIMULATIONS OF HYDROGEN ADSORPTION ON GRAPHENE UNDER DIFFERENT CONDITIONS 314M.B. Yeamin, I.G. Cuesta, A.M.J. Sánchez de Merás, J. Sánchez-Marín, N. Faginas-Lago, M. Albertí
ISOTOPE EFFECT CALCULATIONS IN THE SUPRAMOLECULAR AGE 316I. H. Williams, P. B Wilson
CONFORMATIONAL CHANGES OF SMALL ALANINE POLYIPEPTIDES IN WATER-ETHANOL BINARY MIXTURES 318M. A. Aguilar, G. Almeida, M. E. Martín, M. L. Sánchez, F. J. Olivares del Valle
MODULATION OF THE INTERNAL PROPERTIES OF ANTIMICROBIAL CYCLIC PEPTIDES. A MOLECULAR DYNAMICS STUDY 319M. Calveloa, S. Vázqueza, J. R. Granja, R. Garcia-Fandiño
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HYDRATION OF RB+ AND CS+ IN DILUTE AQUEOUS SOLUTIONS BY MEANS OF CLASSICAL MOLECULAR DYNAMICS 321Daniel Z. Caralampio, Noelia Morales, John L. Fulton, Rafael R. Pappalardo, José M. Martínez, Enrique Sánchez Marcos
TOWARDS THE COMPUTATIONAL SCORING OF SELECTIVE MATRIX METALLOPROTEASE INHIBITORS 322N. Díaz, D. Suárez
FLUORESCENT MARKERS FOR AMYLOID DETECTION 324F. Peccati, X. Solans-Monfort, M. Sodupe
MOLECULAR DYNAMICS OF AQUEOUS [UO2]2+ DIFFUSION IN
CLAYS 326Sergio Perez-Conesa, José M. Martínez, Enrique Sánchez Marcos
INTERFACIAL TENSION DETERMINATION IN HYDROCARBON BRINE MIXTURES 327E. R. Remesal, J. Amaya Suárez, A. M. Márquez, J. Fdez. Sanz, C. Rincón, J. Guitián
COMPARATIVE STUDY OF SOLVENT EFFECTS ON THE DYNAMICS OF THE PHOTOISOMERIZATION OF THE BACTERIORHODOPSIN CHROMOPHORE AND A METHYLATED DERIVATIVE 329M. L. Sánchez, R. Barata-Morgado, M. E. Martín, M. A. Aguilar, F.J. Olivares del Valle
POTENTIALS FOR CH4 ADSORPTION ON GRAPHENE 331J. Vekeman, I. Garcia Cuesta, J. Sanchez Marin, A. M. Sánchez de Merás
QM/MM STUDIES ON HIV-1 PROTEASE. 332A. Krzemińska, V. Moliner, K. Świderek
SUBSTRATE-ASSISTED VERSUS ASP-ASSISTED PHOSPHORYL TRANSFER MECHANISM IN DIHYDROXYACETONE KINASE 334I. Bordes, R. Castillo, V. Moliner
STUDY OF THE REACTION MECHANISM OF C5-CYTOSINE METHYLTRANSFERASE 336M. Roca, J. Aranda, I. Tuñón
QM/MM STUDIES OF THE CATALYTIC MECHANISM OF THE CYSTEINE PROTEASES 338K. Arafet, S. Ferrer, V. Moliner
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UNDERSTANDING THE ROLE OF ENZYME DYNAMICS IN HYDRIDE TRANSFER REACTIONS 340M. Delgado, S. Hay, I. Tuñón, V. Moliner
ELUCIDATING THE MECHANISMS BEHIND THE EARLY EVENTS OF TIO2 CLUSTERS NUCLEATION: AN INTEGRATED QM/MM AND MD-BASED APPROACH 342J.J. Ruiz-Pernía, J. Andrés, E. Longo, V. Moliner.
A QUANTUM APPROACH TO THE ENZYMATIC HYDRIDE TRANSFER STEP IN FORMATE DEHYDROGENASE 344R. García-Meseguer, D. Laage, J. T. Hynes, I. Tuñón
NEW THEORETICAL INSIGHTS INTO THE MECHANISM OF HUMAN AROMATASE (CYP19A1). EXPLORATION OF ITS HITHERTO UNKNOWN SECOND CATALYTIC SUBCYCLE 345I. Viciano, R. Castillo, S. Martí
WORKSHOP ABSTRACTS
MOLECULAR ELECTRIC MOMENTS CALCULATED BY USING NATURAL ORBITAL FUNCTIONAL THEORY 347I. Mitxelena, M. Piris
CATION RECOGNITION THROUGH A FERROCENE AND SILICON-CONTAINING OXATHIACROWN 349C. Martín-Fernández , M. M. Montero-Campillo , S. Bruña , I. Cuadrado , O. Mó
SELF ASSEMBLED MONOLAYER POLYMORPHS: THE ROLE OF HALOGEN BONDING 351A. Sanz Matias, J. Harvey, A. Mukherjee
IMPACT OF TEMPERATURE AND STRESS ON THE FRICTION-LIKE MODE OF GRAPHITE 353C. Menéndez, A. Lobato, V. Baonza, J. M. Recio
MODULATION OF THE INTERNAL PROPERTIES OF ANTIMICROBIAL CYCLIC PEPTIDES. A MOLECULAR DYNAMICS STUDY 355M. Calveloa, S. Vázqueza, J. R. Granja, R. Garcia-Fandiño
THERMAL RELAXATION MECHANISM IN PHOTOSWITCHING GFPS 357D. Smyrnova, K. Zinovjev, I. Tuñón, A. Ceulemans
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Ma
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QUANTUM APPROACHES TO THE INTERACTION OF RARE GASES WITH CARBON LAYERED MATERIALS
J. Campos-Martínez, M. I. Hernández, M. Bartolomei
Instituto de Física Fundamental (IFF-CSIC)Consejo Superior de Investigaciones Científicas
Serrano 123, E-28006 Madrid, Spain
e-mail: [email protected]
The interaction of atoms and molecules with carbonaceous layered materials is a topic of interest both from a fundamental and a more applied points of view. Among the many possible applications, we have recently focused on the use of this compounds as filters at the molecular level1. To this end we have recently developed2 reliable global interaction potential energy surfaces (PES) that can properly describe the short as well as the long range region. The potentials are based on atom-bond (or atom-atom) additive pairwise sums where the parameters are derived from the polarizabatility of the interacting partners which are after that, fine-tuned exploiting ab-initio calculations at high level of theory of prototypical Rg-Coronene (or anulene) systems. The performance as molecular filters is studied with these PES and wave packet propagation3. We have found that quantum effects are important4 and that zero point energy of the motion along the surface is very important in the molecular sieving when using these porous 2D materials.
References
1. M. Bartolomei, E. Carmona-Novillo, M. I. Hernández, J. Campos-Martínez, F. Pira-ni, G. Giorgi. Journal of Physical Chemistry Letters, 5, 751 (2014).
2. M. Bartolomei, E. Carmona-Novillo, M. I. Hernández, J. Campos-Martínez, F. Pira-ni, J.
Phys. Chem. C, 117 10512 (2013).3. M. Bartolomei, E. Carmona-Novillo, M. I. Hernández, J. Campos-Martínez, F. Pira-
ni, G. Giorgi. J. Phys. Chem. C, 118 29966–29972 (2014)4. M. I. Hernández, M. Bartolomei, J. Campos-Martínez, J. Phys. Chem. A, 119,
10743-10749 (2015)