June 28th to July 1st, 2016Castellón de la Plana, Spain

ESPA 201610th Congress on

Electronic Structure:Principles and Applications

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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

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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

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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

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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

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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: j.campos.martinez@csic.es

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)