) Laurence Simulations of ROOM E (SALÓN DE ACTOS) M1.5 biochemical systems (Chair: Leherte ) Daniel M.

Radical M1.4 reactions (Chair: Chipman ROOM D (AULA 8) ROOM D (AULA M. Verónica M. Verónica

Electrochemical/ M1.3 optical properties (Chair: Ganduglia-Pirovano) ROOM C (AULA 7) ROOM C (AULA ) ) Illas

FACULTY OF ECONOMY FACULTY ) Colin Peter Pulay Francesc Relativistic ROOM B (AULA 5) ROOM B (AULA M1.2 effects (Chair: Marsden (PI-1 to PI-283)

Ceremony

ACULTY OF MEDICINE ACULTY F AUDITORIO DE GALICIA DE AUDITORIO Miroslav ) Plenary Session (Chair: Plenary Session Plenary Session (Chair: Opening Theory I. 17

Symposium in Honor of Klaus Ruedenberg (Chair: Urban COFFEE BREAK ROOM A (AULA 4) (AULA A ROOM M1.1 S3.1 WELCOME MIXER LUNCH BREAK Poster Session I “GALICIA WELCOMES YOU” WELCOMES “GALICIA THE CONFERENCE OPENING OF OFFICIAL S2.1 S1.1 JULY

9.00-10.30 11.00-11.45 10.30-11.00 11.45-12.30 11.00-12.30 MONDAY JULY 18 JULY MONDAY SUNDAY 19.00-21.00 17.40-19.00 13.10-15.30 15.30-17.30 12.30-13.10 PROGRAMME AT A GLANCE A AT PROGRAMME

2 MONDAY JULY 18 FACULTY OF MEDICINE

ROOM E (SALÓN DE ROOM A (AULA 4) ROOM B (AULA 5) ROOM C (AULA 7) ROOM D (AULA 8) ACTOS) M2.5 Enzymatic M2.1 New M2.4 Hydrogen M2.2 Molecular M2.3 Heterogeneous Catalysis. Symposium developments in CC bonds/ Rotation and vibration Catalysis in Honor of Joan 11.00-13.00 theory Non-covalent (Chair: Chaoyuan (Chair: Paola Bertran (Chair: Geza Interactions (Chair: Zhu) Belanzoni) (Chair: Enrique Fogarasi) Sławomir Grabowski) Sánchez- Marcos)

13.00-15.30 LUNCH BREAK

M3.4 Inorganic M3.1 DFT: New M3.5 Computational M3.3 Clusters/ M3.2 Quantum photochemistry/ developments/ Strategies for nanostructures I 15.30-17.30 Montecarlo Transition metals applications I biomolecular systems (Chair: Minh To (Chair: Bruce Garrett) (Chair: Timofei (Chair: Clemence (Chair: Javier Luque) Nguyen) Privalov) Corminboeuf)

17.30-18.00 COFFEE BREAK

M4.3 Astrochemistry/ Chemistry 18.00-19.40 of the atmospheres.I M4.5 Adsorption/ (Chair: Josep M. M4.4 Biomolecular M4.1 Solvation Surface interactions M4.2 Chirality Anglada) Interactions (Chair: Kaline (Chair: Lorenzo (Chair: Robert Berger) (Chair: Pedro B. Coto) Coutinho) Maschio) M4.3.1 More on 19.00-19.40 excited states & 3 spectroscopy

PROGRAMME AT A GLANCE ) ) Iwata

Řezáč

Jan Suehiro Methodology New DFT: ROOM E (SALÓN DE ACTOS) W1.2 developments/ large molecules (Chair: W2.1 developments/ applications II (Chair:

) ) Gilles Andriy Bond activation Porous W2.4 materials/gas storage (Chair: Kovalenko ROOM D (AULA 8) ROOM D (AULA W1.4 reactions (Chair: Ohanessian

) Carmen J. Devesh ) Functional Reaction ) W2.3 materials (Chair: Calzado ROOM C (AULA 7) ROOM C (AULA W1.3 Mechanisms (Chair: Kumar ) FACULTY OF ECONOMY FACULTY Sato Clementi

) Enrico Sergei Takeshi Explicitly Non-covalent decomposition (Chair: Gusarov W1.5 interactions (Chair: W2.2 correlated methods/ Choleski ROOM B (AULA 5) ROOM B (AULA ) ) (PII-1 to PII-299) FACULTY OF MEDICINE FACULTY AUDITORIO DE GALICIA DE AUDITORIO Blancafort

Session II Shogo Sakai

Lluis Plenary Session (Chair: Plenary Session Aromaticity Electronic Electronic (Chair: (Chair: spectra/ one & two two & one spectra/ excitations. photon in Symposium Luis of memoriam Andrés Serrano (Chair: COFFEE BREAK W2.5 ROOM A (AULA 4) (AULA A ROOM W1.1 EXCURSION COFFEE BREAK Poster LUNCH BREAK TU.1.

16.00

9.00-11.00 9.00-10.30 11.00-11.30 11.00-13.00 10.30-11.00 11.30-13.30 WEDNESDAY JULY 20 JULY WEDNESDAY 19 JULY TUESDAY 13.30-15.30 PROGRAMME AT A GLANCE A AT PROGRAMME

4 WEDNESDAY JULY 20 FACULTY OF MEDICINE

ROOM E (SALÓN DE ROOM A (AULA 4) ROOM B (AULA 5) ROOM C (AULA 7) ROOM D (AULA 8) ACTOS) 13.00-15.30 LUNCH BREAK

W3.4 Clusters/ W3.5 Organic reaction W3.1 Theory II W3.2 Photodynamic W3.3 VB theory Nanostructures II mechanisms 15.30-17.30 (Chair: Gregory S. simulations (Chair: David (Chair: Rafael (Chair: Evgenyi Tschumper) (Chair: Mario Barbatti) Danovich) Escribano) Gromov)

17.30-18.00 COFFEE BREAK

W4.5 Astrochemistry/ W4.4 Biomolecular W4.1 Relativistic W4.2 Quantum Chemistry Interactions/ 18.00-19.40 effects. II Chemical topology W4.3 Correlation & of the atmospheres. II Proton and electron (Chair: Robert Ponec) (Chair: Peeter Burk) molecular properties/ (Chair: Marzio Rosi) transfer. Symposium dispersion in Memoriam of (Chair: Rosa Caballol) Zvonko Maksic (Chair: David Smith) W4.1.1 More on W4.5.1. More on 19.00-19.40 W4.2.1. Reactivity catalysis solvation

21.30 CONCERT AT THE CATHEDRAL 5

PROGRAMME AT A GLANCE PROGRAMME AT A GLANCE 6

THURSDAY JULY 21 FACULTY OF MEDICINE

ROOM E (SALÓN DE ROOM A (AULA 4) ROOM B (AULA 5) ROOM C (AULA 7) ROOM D (AULA 8) ACTOS) TH1.5 TH1.3 Molecular TH1.1 Electron TH1.2 Force Metalloproteins/ devices/ self TH1.4 Excited states correlation theory / fields/ Free energy 9.00-11.10 Alzheimer dissease assembling in biomolecules linear scaling landscapes (Chair: Valérie (Chair: Christian van (Chair: Adelia Aquino) (Chair: Anthony D. (Chair: Jiali Gao) Brenner) Alsenoy) Dutoi)

11.10-11.40 COFFEE BREAK

12.00 BOTAFUMEIRO EXHIBITION AT THE CATHEDRAL

13.00-15.30 LUNCH BREAK

TH2.2 Chemical TH2.4 Organometallic TH2.1 GPU dynamics/ reaction TH2.3 Nanostructures chemistry / TH2.5 Cycloadditions 15.30-17.10 Technology pathways (Chair: Fernando homogeneous (Chair: Angels (Chair: Jiří Pittner) (Chair: Antonio Martín) catalysis González Lafont) Laganà) (Chair: Agustí Lledós)

17.10-17.40 COFFEE BREAK

TH3.2 Molecular TH3.4 TH3.3 Molecular TH3.1 Ring Currents/ Recognition/ Metallochemistry/ TH3.5 Enzymatic Modeling/ Design/ magnetism/NMR isomerization in more on 17.40-19.30 Reactions simulations (Chair: Gabriela biomolecules homogenoeus (Chair: Juan Frau) (Chair: Meredith JT Borosky) (Chair: Pedro A. catalysis Jordan) Fernandes) (Chair: Feliu Maseras) FRIDAY JULY 22

9.00-11.00 F1. Plenary Session (Chair: Odile Eisenstein) AUDITORIO DE GALICIA

11.00-11.30 COFFEE BREAK

11.30-13.30 Poster Session III (PIII-1 to PIII-267) FACULTY OF ECONOMY

13.30-15.30 LUNCH BREAK

15.30-17.30 F2. Plenary Session (Chair: Kangnian Fan) AUDITORIO DE GALICIA

17.30-18.00 F3. Closing Ceremony

21.00 BANQUET Pazo de San Lorenzo 7

PROGRAMME AT A GLANCE (E = Si – Pb) and the Extension to and the Extension (E = Si – Pb) 2 PP - POSTER PRESENTATION PP - POSTER and Heavier Homologues EL 2 COMMUNICATION

ORAL AUDITORIO DE GALICIA AUDITORIO OF ECONOMY FACULTY OC - LECTURE The Chemistry of Carbones CL . Tailoring Surface Chemical Properties Using Electronic Structure Theory Using Electronic Structure Surface Chemical Properties Tailoring . INVITED . Decoding vibrational spectra in protonated and hydrogen bonded systems . Decoding vibrational spectra (PI-1 to PI-283) SUNDAY JULY 17 JULY SUNDAY IL - Ceremony

• Frenking.

McCoy Norskov

17

Gernot Anne Plenary Session (Chair: Francesc Illas) Plenary Session (Chair: Francesc Plenary Session (Chair: Peter Pulay) Plenary Session Opening

. JULY

PL3. Jens WELCOME MIXER S3.1 PL2. Group-13 and Group-15 analogues LUNCH BREAK Poster Session I S2.1 PL1 “GALICIA WELCOMES YOU” WELCOMES “GALICIA THE CONFERENCE OPENING OF OFFICIAL S1.1

PL - PLENARY LECTURE PL - PLENARY 11.45 21.00 19.00 18.20 19.00 17.30 15.30 13.10 13.10 13.10 12.30 12.30 11.45- 11.00- 11.00- 19.00- 18.20- 17.40- 17.40- 15.30- 12.30- 13.10- 12.30- SUNDAY PROGRAMME PROGRAMME

8 Hobza

) Laurence Pavel

Simulations of Simulations of Michele Parrinello

IL5. The well-tempered ensemble IL10. Design and application of a novel semiempirical QM scoring function ROOM E (SALÓN DE ROOM E (SALÓN ACTOS) M1.5 biochemical systems (Chair: Leherte Carpenter

) Daniel M. Radical reactions Leo Radom Barry

IL9. Oscillatory product ratios in dynamically controlled reactions ROOM D (AULA 8) ROOM D (AULA M1.4 (Chair: Chipman IL4. Hydrogen abstraction by chlorine atom from amino acids: the remarkable influence on of polar effects regioselectivity ) PP - POSTER PRESENTATION PP - POSTER M. Verónica M. Verónica Electrochemical/ Massimilano Aschi Massimilano Allan L.L. East

The Origin of the Conductivity Maximum in Molten Bismuth Chloride ROOM C (AULA 7) ROOM C (AULA M1.3 optical properties (Chair: Ganduglia-Pirovano IL3. Modelling electrochemical properties in complex molecular systems IL8. COMMUNICATION

) ORAL r OC - Saue

Colin Marsden Relativistic Trond Dieter Creme

LECTURE elimination of the small component) method IL7. Complex Response in a 4-component relativistic framework M1.2 effects (Chair: IL2. And Development Application Of Analytical Energy The Gradients For NESC (normalized ROOM B (AULA 5) ROOM B (AULA ) INVITED MONDAY JULY 18 IL - FACULTY OF MEDICINE FACULTY • Stewart

Miroslav Urban Theory I. James Henry F. Schaefer Henry F.

Methods IL6. Past, present, and future of Semiempirical IL1. Quantum Chemistry: 1950-1960 M1.1 Honor of Symposium in Klaus Ruedenberg (Chair: ROOM A (AULA 4) (AULA A ROOM

9.40 9.20 PL - PLENARY LECTURE PL - PLENARY 9.20- 9.00- 9.00- 10.30 MONDAY JULY 18 JULY MONDAY PROGRAMME

9 l Rebeca García- Steven D.

Arieh Warshe

and the reaction coordinate IL20. Reference Potentials and CG approaches for simulations of biological systems OC5. Fandiño α,γ-peptide nanotubes: a theoretical study ROOM E (SALÓN DE ROOM E (SALÓN ACTOS) IL15. Schwartz Reaction Coordinates in Enzymatic reactions: transition the path sampling, stochastic separatrix,

+

δ-

Novoa -

anion δ+··· Juan Michelle L. Coote Viktorya Aviyente Viktorya

OC4. Unusual long distance cation bonding observed in TTF· crystals of the (tetrathiafulvalene) TCNE· and (tetracyanoethylene) organic radicals ROOM D (AULA 8) ROOM D (AULA IL14. the free Understanding radical polymerization kinetics with tools computational IL19. Action at a distance: penultimate unit in free-radical effects polymerization and their implications for modelling radical reactions PP - POSTER PRESENTATION PP - POSTER Bonnard

Gaëtan Georg Elena

OC3. Structural and electrochemical properties of crystalline para-benzoquinone derivatives from DFT calculations ROOM C (AULA 7) ROOM C (AULA IL13. Schreckenbach Dye Regeneration Dye- Mechanism in the Cell: Sensitized Solar Density Functional A Study IL18. Bichoutskaia New theoretical approach to studying the interaction between charged dielectric particles COMMUNICATION

ORAL OC - Seino

Junji Sambhu N. Datta Aucar A. Gustavo

LECTURE for large molecular systems formalism that gives new insight into magnetic molecular properties OC2. Two-component relativistic method IL12. Derivation of relativistic molecular hamiltonian for quantum chemistry IL17. full relativistic A ROOM B (AULA 5) ROOM B (AULA INVITED MONDAY JULY 18 JULY MONDAY IL - FACULTY OF MEDICINE FACULTY • Carsky

Steven Vancoillie Ajit J. Thakkar Petr

Multiconfigurational Theory Perturbation Strategies for Metal Transition Systems OC1. Restricted IL16. Atomic Are How Well Correlation Energies Known? Gaussian basis sets in Gaussian basis mainstream quantum chemistry IL11. IL11. Prospects of using and mixed plane-wave ROOM A (AULA 4) (AULA A ROOM

PL - PLENARY LECTURE PL - PLENARY 9.40- 10:30 10.20 10.00 10:20- 10.00- MONDAY JULY 18 JULY MONDAY PROGRAMME PROGRAMME

10 ) Grabowski

Tom A. Ford Tom Isabel Rozas Hydrogen bonds/ . Sławomir IL24. Molecular complexes – from hydrogen-bonded and to van der Waals back again IL29 Guanidinium: a versatile cation ROOM E (SALÓN DE ROOM E (SALÓN ACTOS) M2.4 Non-covalent Interactions (Chair: ) Enrique Sason Shaik Moliner Vicent

Enzymatic . IL30 Do dynamic or play tunneling effects an important role in enzyme Catalysis? the thymidylate synthase case ROOM D (AULA 8) ROOM D (AULA M2.5 Catalysis. Symposium in Honor of Joan Bertran (Chair: Sánchez- Marcos IL25. Why does nature use high spin enzymes for The bond activation? concept of exchange- enhanced reactivity PP - POSTER PRESENTATION PP - POSTER

) Paola Don G. Truhlar

Heterogeneous Heterogeneous . Joerg Meyer IL28 – a novel ‘QM/ME’ embedding approach for adsorbate dynamics on metal surfaces ROOM C (AULA 7) ROOM C (AULA M2.3 Catalysis (Chair: Belanzoni IL23. Density functionals for catalysis COMMUNICATION )

Zhu ORAL

OC - Pouchan

Chaoyuan Claude Cristina Puzzarini

Molecular . LECTURE in rotational spectroscopy: when experiment cannot do without theory IL27 dependent and Time time independent methods to compute vibrational spectra M2.2 Rotation and vibration (Chair: IL22. Puzzling aspects ROOM B (AULA 5) ROOM B (AULA ) INVITED MONDAY JULY 18 IL - FACULTY OF MEDICINE FACULTY • Bartlett

Fogarasi

Geza Rodney Martin Head-

New Couple-cluster Theory Couple-cluster Made Easy and Applications and IL26. Multi-reference IL21. Gordon The Coupled Cluster Bond Method: Valence Implementation Theory, developments in CC developments theory (Chair: COFFEE BREAK M2.1 ROOM A (AULA 4) (AULA A ROOM

PL - PLENARY LECTURE PL - PLENARY 11.40 11.20 11.00 13.00 11.20- 11.00- 11.00- 10.30- MONDAY JULY 18 JULY MONDAY PROGRAMME

11 Per Ake Per Theresa Windus Benedito J.C. . . . statistical mechanics/ quantum mechanical calculations IL39 Malmqvist Hydrogen bonds to proton transfer chains in water IL44 Environmental chemistry with a high performance kick ROOM E (SALÓN DE ROOM E (SALÓN ACTOS) IL34 Cabral Electronic properties of hydrogen bond networks: a theoretical approach based on sequential Eriksson

Iñaki Tuñón Leif Adrian . . IL45. Active state dynamics and catalytic mechanism of sortase enzymes A ROOM D (AULA 8) ROOM D (AULA IL35 Mulholland Enzyme dynamics, and conformations catalysis IL40 Unraveling evolution through molecular simulations. Catalysis in the alkaline phosphatase superfamily PP - POSTER PRESENTATION PP - POSTER Hirofumi Sato Javier Fdez Sanz David Loffreda . . . IL43 Impact of solvation: efficient models for chemical reaction and equilibrium in solution phase ROOM C (AULA 7) ROOM C (AULA IL33 the Mechanism of Shift Water-Gas Reaction: Insights from First Principles Calculations IL38 Solvation of Organic Molecules at Liquid/ Metal Interfaces from First-Principles Simulations COMMUNICATION

ORAL OC -

Michael Filatov Henrik Marie-Pierre . . . LECTURE light-driven molecular rotary motors Gaigeot Anharmonic vibrational spectroscopy with simulations DFT-MD IL42 Understanding the dynamics behind the photoisomerization of IL32 Kjaergaard binary Spectroscopy of molecular complexes IL37 ROOM B (AULA 5) ROOM B (AULA INVITED . MONDAY JULY 18 JULY MONDAY IL - FACULTY OF MEDICINE FACULTY • Hättig

Paldus

Shuhua Li. A Shuhua Li. Cristof Josef

New Coupled Cluster Method for Bond- breaking Potential Energy Surfaces coupled-cluster singles and doubles, CCSD-F12 IL41. IL36. Accurate and efficient approximations to explicitly correlated Coupled-Cluster Coupled-Cluster Excited Approaches to States IL31. ROOM A (AULA 4) (AULA A ROOM

PL - PLENARY LECTURE PL - PLENARY 12.40 12.20 12.00 11.40- 12.20- 12.00- MONDAY JULY 18 JULY MONDAY PROGRAMME PROGRAMME

12 Ekaterina Angelika . . and interaction induced electric properties in hydrogen-bonded model A complexes. study ROOM E (SALÓN DE ROOM E (SALÓN ACTOS) OC9 Baranowska Importance of electron and correlation effects basis set superposition of error in calculations interaction energies OC14 Izgorodina Nature of hydrogen bonding in charged complexes and ionic liquids Ferrer

Michael Silvia . . of catalytic a pk residues and enzyme acid/base catalysis ROOM D (AULA 8) ROOM D (AULA OC10 Molecular simulations of promiscuous activities: the Mbtl case OC15 Shokhen Rationalization of the driving force controlling

2 PP - POSTER PRESENTATION PP - POSTER Antonio . Albert Bruix (111) species with x . 2 (110) rutile surface: (110) from adsorption to reactivity ROOM C (AULA 7) ROOM C (AULA OC8 Study of the interaction of Pt oxidized and reduced CeO OC13 Márquez Understanding acetaldehyde thermal TiO chemistry on the COMMUNICATION

3 ORAL NH 3 OC -

Gregory S. . Carine . LECTURE OC12 Tschumper of dihydrogen Effects bonding on the structure, energetics and vibrational spectrum of BH OC7 Clavaguera IR Estructure and spectrum of the gramicidin peptide as S a β-Sheet Model ROOM B (AULA 5) ROOM B (AULA INVITED MONDAY JULY 18 IL - FACULTY OF MEDICINE FACULTY Köhn

• Francesco A. Francesco

Andreas

LUNCH BREAK Evangelista An Orbital-Invariant Internally Contracted Multireference Coupled Approach Cluster OC11. Multi-Reference Multi-Reference The Coupled-Cluster: Internally Contracted Approach OC6. ROOM A (AULA 4) (AULA A ROOM

PL - PLENARY LECTURE PL - PLENARY 15.30 13.00 12.50 13.00- 12.50- 12.40- MONDAY JULY 18 JULY MONDAY PROGRAMME

13

) Clemence Lucas Visscher Ziegler Tom Gustavo DFT: New New DFT: . . . Scuseria Strong Correlations from Constrained Mean-Field Approaches IL51 methods WFT-in-DFT for excited states IL56 The Description of Excited States by Constricted Variational Density Functional Theory ROOM E (SALÓN DE ROOM E (SALÓN ACTOS) M3.1 developments/ applications I (Chair: Corminboeuf IL46

) complexes I ) Timofei Chantal Daniel Coen De Graaf Josef Michl Inorganic . . . IL59 Light-induced magnetism in copper octacyanomolybdates ROOM D (AULA 8) ROOM D (AULA M3.4 photochemistry/ metals Transition (Chair: Privalov IL49 Exciton Relaxation in Saturated Systems: Peralkylated Oligosilanes IL54 on Spin-orbit effects the photophysics and photochemistry of rhenium ( / 2 PP - POSTER PRESENTATION PP - POSTER ) Minh To Minh To Shridhar R. Joachim Sauer Andrés Reyes and mixed CeO Clusters/ 2 . . . gas phase clusters 2 IL58 Gadre Electrostatics- and MTA-enabled Molecular Cluster Assembler ROOM C (AULA 7) ROOM C (AULA M3.3 I nanostructures (Chair: Nguyen IL48 Ce-f Occupation of states in defective CeO VO compared to DFT experiment IL53 theoretical study of A the quantum state of atoms trapped inside fullerenes COMMUNICATION

) ORAL OC - Garrett

Caffarel

case: 2 Alavi

Bruce Michel Alejandro Ali Quantum . . . LECTURE correct UKS transition energies but wrong spin-densities DFT IL52 Recent advances in computing forces with quantum Monte Carlo IL57 Ramírez-Solís Benchmarking DFT spin densities with Quantum Monte Carlo. The CuCl Montecarlo (Chair: IL47 Quantum Monte Carlo approach to the Full CI problem ROOM B (AULA 5) ROOM B (AULA M3.2 ) INVITED MONDAY JULY 18 JULY MONDAY IL - FACULTY OF MEDICINE FACULTY • Luque

Javier Ulf Ryde Modesto Orozco Maria J. Ramos

Computational Computational Tests and Tests improvements of end-point methods for ligand-binding affinities computational chemistry along DNA IL60. IL55. The travel of a IL50. Computational proteomics M3.5 Strategies for biomolecular systems. (Chair: ROOM A (AULA 4) (AULA A ROOM

PL - PLENARY LECTURE PL - PLENARY 16.30 16.10 15.50 17.30 16.10- 15.50- 15.30- 15.30- MONDAY JULY 18 JULY MONDAY PROGRAMME PROGRAMME

14

Geroge A. Geroge . Alexandre Stefan Grimme . . IL66 Tkatchenko Waals der Van Interactions in Molecules and Solids: Self-Consistent Screening and Many- Body Effects OC16 Petersson Density Functional A Atom with Spherical Terms Dispersion ROOM E (SALÓN DE ROOM E (SALÓN ACTOS) IL61 of London Effect on Dispersion Energy Thermochemical the Properties of Molecules Sebastian . Ria Broer Denis Jacquemin . . OC19 Kozuch What makes for a good catalytic cycle? Insights from the energetic span model ROOM D (AULA 8) ROOM D (AULA IL64 simulations of TD-DFT coupled photochromes IL69 in transition Transitions metal compounds

x n PP - POSTER PRESENTATION PP - POSTER Borges

Itamar . Ilya G. Kaplan Gianfranco . . OC18 How to Find an Optimum Cluster Size Topological through Site Properties: MoS Model Clusters ROOM C (AULA 7) ROOM C (AULA IL63 Why metal atoms with closed valence shell form chemically A bonded clusters (n > 2): alkaline-earth clusters IL68 Pacchioni Oxides at the nanoscale: new structures, new functions, and new materials COMMUNICATION

ORAL OC -

Justin . William A. Lester William Arne Lüchow . . LECTURE Potential Landscapes Structure of Molecular Systems OC17 Elenewski Path Integral Monte Carlo Simulations Tunneling of Proton Ab Initio In Effective Single electron Single electron densities: a new and tool to analyse visualize molecular using wave functions Carlo Quantum Monte IL67 Quantum Monte Carlo for the Electronic ROOM B (AULA 5) ROOM B (AULA IL62 INVITED MONDAY JULY 18 IL - FACULTY OF MEDICINE FACULTY • Marwa Farag . Kevin J. Naidoo H. Bernhard

small peptides in of solution: the effect charge polarization and transfer OC20 energy Vibrational relaxation of Resolving the Historical Competition between Sampling and Theory in Levels of QM QM/MM Simulations of Reactions Enzymatic Reactions Enzymatic Reactions Using QM/MM Calculations IL70. IL65. Schlegel Exploring Potential for Energy Surfaces ROOM A (AULA 4) (AULA A ROOM

PL - PLENARY LECTURE PL - PLENARY 17.20 17.10 16.50 17.10- 16.50- 16.30- MONDAY JULY 18 JULY MONDAY PROGRAMME

15 Krishtal

) Kaline Alisa . Manuel Ruiz- Solvation . M4.1 (Chair: Coutinho IL71 Lopez Simulation of Chemical Reactions at Water/ Hydrophobic Interfaces ROOM E (SALÓN DE ROOM E (SALÓN ACTOS) OC21 Modeling of dispersion DFT interactions in ) Pedro B. Coto Elke Pahl . Russell J. Boyd Biomolecular . IL74 Electronic Energy Associated Changes with Guanine Quadruplex Formation ROOM D (AULA 8) ROOM D (AULA OC24 the melting of Toward challenge A mercury: to computational chemistry M4.4 Interactions (Chair: PP - POSTER PRESENTATION PP - POSTER ) Josep M. Massimiliano . Joe Francisco Astrochemistry/ . IL73 New Insight into HOCO Radical Chemistry ROOM C (AULA 7) ROOM C (AULA OC23 Bartolomei for Theoretical studies the oxygen tetramer: bonding intermolecular for the and implications ε solid phase M4.3 Chemistry of the atmospheres. I (Chair: Anglada COMMUNICATION

ORAL OC - Basile F.E. Basile F.E. . Ibon Alkorta Ibon Chirality . LECTURE interest M4.2 (Chair: Robert Berger) IL72 Chiral discrimination in complexes of molecules of biological Curchod Trajectory-based solution of the nonadiabatic quantum dynamics equations: an on-the-fly approach for molecular dynamics simulations ROOM B (AULA 5) ROOM B (AULA OC22 INVITED MONDAY JULY 18 JULY MONDAY IL - FACULTY OF MEDICINE FACULTY

• ) Lorenzo Pedro A. Pedro . Stephan Irle Adsorption/ . molecular dynamics simulations of graphene hydrogenation (Chair: Maschio IL75 Quantum chemical COFFEE BREAK M4.5 Surface interactions the accuracy of the accuracy of the computational prediction of enzymatic mechanisms OC25 Fernandes Methodologic issues that determine ROOM A (AULA 4) (AULA A ROOM

PL - PLENARY LECTURE PL - PLENARY 18.20 19.30 18.00 17.30 18.00- 18.00- 17.30- 17.20- MONDAY JULY 18 JULY MONDAY PROGRAMME PROGRAMME

16 : theory a Junming Ho . Raghavan Sunoj Ian Williams . . IL81 Microsolvated State Transition Models for Improved Insights on Mechanism and Stereoselectivity in Organic Reactions OC26 Predicting pk ROOM E (SALÓN DE ROOM E (SALÓN ACTOS) IL76 Ensemble-Averaged Isotope QM/MM Kinetic for Condensed- Effects Phase SN2 Reations and applications Juan M. Ortiz- . Stacey Wetmore Matthias . . OC29 Sánchez Structure based discovery of novel druggable pockets on rho family GTPases ROOM D (AULA 8) ROOM D (AULA IL79 Bickelhaupt Covalency in hydrogen bonds causes cooperativity in guanine quartets IL84 Accurate Modeling of DNA-Protein Interactions and DNA Repair Processes PP - POSTER PRESENTATION PP - POSTER Miroslav Urban More on . Tore Brinck Tore Ivan Cernusak . . spectroscopy OC28 Theoretical study on properties of the valence excited states of acetone ROOM C (AULA 7) ROOM C (AULA IL78 Theoretical and experimental of new characterization the nitrogen oxides: case of trinitramide IL83 Atmospheric chemistry of iodine M4.3.1 excited states & COMMUNICATION

ORAL OC - Weingart

Oliver . Antonio Rizzo Peter . . LECTURE photodynamics Nonlinear spectroscopies and chirality OC27 Chiral pathways and periodic decay in cisazobenz ene Towards the first Towards measurement of in parity violation New chiral molecules: attempts and future prospective IL82 ROOM B (AULA 5) ROOM B (AULA IL77 Schwerdtfeger INVITED MONDAY JULY 18 IL - FACULTY OF MEDICINE FACULTY • M. Verónica. M. Verónica. . Diego Troya Laura Gagliardi . . in metal-organic in metal-organic 2 Ganduglia-Pirovano Application of hybrid exchange-correlation functionals to reduced ceria surfaces OC30 IL85 Theoretical studies of reactions between gases and organic the adsorption of the adsorption CO frameworks IL80 of The development first-principle force fields for modeling ROOM A (AULA 4) (AULA A ROOM

PL - PLENARY LECTURE PL - PLENARY 19.10 19.00 18.40 19.00- 18.40- 18.20- MONDAY JULY 18 JULY MONDAY PROGRAMME

17 Regla Ayala Regla Niels Drechsel Andriy . . . Kovalenko SCF coupling of and OFE- KS-DFT with statistical- DFT mechanical 3D-RISM- KH molecular theory of solvation for multiscale treatment of nanochemistry and photochemistry in solution OC41 Polonium solution chemistry: new insights into the physicochemical behaviour of Po(IV) in water ROOM E (SALÓN DE ROOM E (SALÓN ACTOS) OC31 Analytical Non-Polar Energy Solvation Free for the Sea-Water Model OC36 Wenning Wang Wang Wenning Petra Imhof Carolina . . . OC44 The role of metal ions cleavage in DNA ROOM D (AULA 8) ROOM D (AULA OC34 Estarellas in Anion-π interactions real life. OC39 Conformational Dynamics and Translocation ABC Mechanism of Transporters PP - POSTER PRESENTATION PP - POSTER Anthony D. Ralf Tonner Malgorzata . . . OC43 Dutoi pump- Time-resolved probe spectroscopy to follow valence electron motion ROOM C (AULA 7) ROOM C (AULA OC33 properties Vibrational films of organic thin from theory and experiment OC38 Biczysko an Toward understanding of chlorophylls: simulation of the coordination and in vibrational effects the uv-vis spectra COMMUNICATION

ORAL OC - Walter Fabian Walter Jonathan Hirst José I. García . . . LECTURE fluorophores catalysis: ligand desing and computational studies OC42 Axially chiral bisquinolones as two-dimensional two-dimensional of UV spectroscopy proteins OC37 Surface confinements in effects enantioselective ROOM B (AULA 5) ROOM B (AULA OC32 chiral Computing the INVITED MONDAY JULY 18 JULY MONDAY IL - FACULTY OF MEDICINE FACULTY • Angeles Pulido Christophe Kari Laasonen . . . investigation of gold nanoparticles supported on graphene sheets OC45 Theoretical Hydrogen induced Reconstruction for Supported Pt Clusters: Metal-support Interaction versus Surface-Hydride OC40 Mager-Maury OC35 reaction Study of some of a on the surface nanosize iron cluster ROOM A (AULA 4) (AULA A ROOM

PL - PLENARY LECTURE PL - PLENARY 19.40 19.30 19.20 19.30- 19.20- 19.10- MONDAY JULY 18 JULY MONDAY PROGRAMME PROGRAMME

18 PP - POSTER PRESENTATION PP - POSTER AUDITORIO DE GALICIA AUDITORIO COMMUNICATION

ORAL FACULTY OF ECONOMY FACULTY OC - DFT

Beyond LECTURE Shedding light on functional molecules Computational insight into catalysis: mechanism, selectivity and kinetics insight into catalysis: mechanism, Computational INVITED (PII-1 to PII-299) TUESDAY JULY 19 IL - • 19

JULY

EXCURSION Poster Session II LUNCH BREAK PL6. Leticia González. COFFEE BREAK PL5. Jeremy Harvey. PL5. Jeremy Harvey. (Chair: Enrico Clementi) TU.1 Plenary Session Baerends. PL4. Evert Jan

9.40 PL - PLENARY LECTURE PL - PLENARY 9.40- 9.00- 9.00- 11.30 11.00 11.00 11.00 16.00 15.30 13.30 10.20 11.30- 11.00- 13.30- 10.20- TUESDAY PROGRAMME

19 ) Řezáč

Jan Hans-Joachim Piotr Piecuch Krishnan Methodology . . . Towards Accurate Towards Electronic Structure Methods for Large Molecules IL92 Werner Explicitly correlated local coupled cluster methods for large molecules IL97 Local coupled-cluster methods for chemical reaction pathways involving large molecular systems and their multi-level generalizations ROOM E (SALÓN DE ROOM E (SALÓN ACTOS) W1.2 developments/ large molecules (Chair: IL87 Ragavachari Apeloig

) Gilles Yitzhak Alejandro Toro- Helmut Schwarz Bond activation Bond activation . . . IL99 Labbé On the Physical Nature Activation Processes of ROOM D (AULA 8) ROOM D (AULA W1.4 reactions (Chair: Ohanessian IL89 Bond Homolytic C-H The Role Activation: of Oxygen-Centered Radicals and Aspects Mechanistic IL94 Theoretical Recent Studies of Low- Coordination Silicon Compounds ) PP - POSTER PRESENTATION PP - POSTER Devesh Kumar Elfi Kraka James T. Hynes James T. Henry S. Rzepa Reaction . . . IL98 From reaction path curvature to reaction phases and reaction mechanism ROOM C (AULA 7) ROOM C (AULA W1.3 Mechanisms (Chair: IL88 On the Mechanism of Oxidation by the Water Blue Dimer IL93 Mechanistic explorations of reactions involving ion-pairs COMMUNICATION

) ORAL Sato

OC - Takeshi Miklos Kertesz . Sotiris Xantheas G. Narahari Non-covalent . . LECTURE radicals Sastry Range and relevance of cation-aromatic interactions in macromolecular assemblies IL100 Short contacts between π-stacking neutral organic interactions (Chair: IL90 Guest-host interactions in hydrate lattices and functional molecules IL95 ROOM B (AULA 5) ROOM B (AULA W1.5 ) INVITED WEDNESDAY JULY 20 JULY WEDNESDAY IL - FACULTY OF MEDICINE FACULTY Sakai •

20

Shogo JULY Marcin Palusiak Miquel Solà Alexander I.

Aromaticity

. . The new aromaticity measure based on one-electron density function inorganic clusters and fullerenes IL96 IL91 Recent advances in the aromaticity of IL86. Boldyrev Deciphering delocalized bonding in chemical species W1.1 (Chair: ROOM A (AULA 4) (AULA A ROOM

9.40 9.20 PL - PLENARY LECTURE PL - PLENARY 9.40- 9.20- 9.00- 9.00- 10.00 10.30 WEDNESDAY PROGRAMME PROGRAMME

20 Jan Řezáč Frank Neese . . molecules OC47 S66: new dataset of benchmark interaction energies ROOM E (SALÓN DE ROOM E (SALÓN ACTOS) IL102 Recent developments in single correlation methods for large Laimutis Shigeyoshi . . How close are we to the “spectroscopic accuracy”? ROOM D (AULA 8) ROOM D (AULA IL104 Sakaki Heterolytic C-H Activation σ-Bond Reaction: Driving Force, Regioselectivity, and Orbital Mixing, Application to Its Pd-Catalyzed Direct Cross-Coupling Reaction OC49 Bytautas New ab initio approaches for accurate description of the bond breaking: PP - POSTER PRESENTATION PP - POSTER Carol Parish Jörn. Manz . . thiophene ROOM C (AULA 7) ROOM C (AULA IL103 Panta Rhei – electron chemical fluxes during reactions OC48 Decomposition mechanisms of COMMUNICATION

ORAL OC - Anna K. Croft Tim Clark Tim . . LECTURE OC50 an Towards understanding of organic processes in ionic liquids IL105 Hydrogen- and A Halogen-Bonds: Grand Oversimplified Theory of σ-Holes ROOM B (AULA 5) ROOM B (AULA INVITED WEDNESDAY JULY 20 IL - FACULTY OF MEDICINE FACULTY • 20

j Israel Pratim K. JULY . .

COFFEE BREAK Fernandez Transfer Double Group Aromaticity Reactions: Activation Strain and OC46 Chattara All-metal aromaticity and conceptual DFT IL101 ROOM A (AULA 4) (AULA A ROOM

PL - PLENARY LECTURE PL - PLENARY 11.00 10.30 10.20 10.30- 10.20- 10.00- WEDNESDAY PROGRAMME

21 ) Iwata

Suehiro Axel Becke Martin Kaupp . . DFT: New New DFT: IL106 density-functional A model of strong correlation IL111 Improved Local Hybrid Functionals ROOM E (SALÓN DE ROOM E (SALÓN ACTOS) W2.1 developments/ applications II (Chair: ) Andriy Richard Catlow Aatto . . Porous materials/ IL114 Laaksonen Computer modelling and simulations of carbon capture and separation in porous materials ROOM D (AULA 8) ROOM D (AULA W2.4 gas storage (Chair: Kovalenko IL109 Computer Modelling of Microporous and Oxide Catalysts PP - POSTER PRESENTATION PP - POSTER picene 3 ) Carmen J. Enrique Ortí Ji Hoon Shim . . Functional IL113 Density functional calculations of the hydrocarbon K superconductor near the metal-insulator transition ROOM C (AULA 7) ROOM C (AULA W2.3 materials (Chair: Calzado IL108 Electroluminescence from ionic transition- metal complexes COMMUNICATION

ORAL OC -

) Sergei Willem Klopper Willem David Sherrill . . Explicitly LECTURE Orbitals Interference-corrected explicitly-correlated second-order perturbation theory IL112 Extending the Reach of Symmetry-Adapted Theory Perturbation Through Density Fitting and Natural W2.2 correlated methods/ Choleski decomposition (Chair: Gusarov IL107 ROOM B (AULA 5) ROOM B (AULA INVITED WEDNESDAY JULY 20 JULY WEDNESDAY IL - FACULTY OF MEDICINE FACULTY • 20

) Lluis Attila Császár Anna Krylov JULY

. . Electronic Spectroscopic Networks protein IL115 IL110 in Non-Condon effects one- and two-photon absorption spectra of the green fluorescent memoriam of Luis memoriam of Luis Andrés Serrano (Chair: Blancafort W2.5 two spectra/one & photon excitations. Symposium in ROOM A (AULA 4) (AULA A ROOM

PL - PLENARY LECTURE PL - PLENARY 11.40 11.20 13.00 11.20- 11.00- 11.00- WEDNESDAY PROGRAMME PROGRAMME

22 Paul Geerlings Hiromi Nakai Hannes Jónsson . . . IL121 Methodological advances in conceptual DFT IL126 Novel approaches in density functional theory to treat core excitations and weak interactions ROOM E (SALÓN DE ROOM E (SALÓN ACTOS) IL116 Orbital density dependent energy functionals: and implementation & application to atoms oxides Jürgen Eckert Richard Wong Claudio . . . IL129 Mechanism of dehydrogenation in chemical hydrogen storage materials ROOM D (AULA 8) ROOM D (AULA IL119 Zicovich-Wilson Can the presence of occluded species of revert the stability two molecular sieves? The cases of silica Theta-1 and ITQ-12 IL124 Rotational transitions and potential energy surfaces for hydrogen adsorbed in metal organic frameworks PP - POSTER PRESENTATION PP - POSTER Kim Baldridge Jin Yong Lee Yong Jin Marta B. Ferraro . . . IL128 Structure and materials properties of corannulene derivatives on metallic surfaces and in the crystalline bulk ROOM C (AULA 7) ROOM C (AULA IL118 Modified genetic algorithm for crystal structure prediction IL123 Magnetization control of silicon carbon nanoribbons: First principle calculations COMMUNICATION

ORAL OC - Noga

Jozef Edward Valeev Roland Lindh . . . LECTURE Orbitals and Slater Determinants IL127 Alternative orbital optimization scheme based on non-unitary transformation IL117 Cholesky casscf decomposition gradients IL122 Quantum Chemistry Atomic Beyond ROOM B (AULA 5) ROOM B (AULA INVITED WEDNESDAY JULY 20 IL - FACULTY OF MEDICINE FACULTY • 20

Mar Reguero Vladimiro Benedetta JULY . . .

Different fluorescent Different behaviour observed derivatives in different explained by a computational study and photo-catalysis and IL130 Intramolecular charge transfer in aminopyrimidines. Mujica photo- of role The of states excited molecule-semiconductor in hybrids nanoparticles cells solar nanosensors, with hybrid quantum with hybrid quantum mechanical/classical approaches IL125 IL120 Mennucci Modeling environment on fluorescence effects ROOM A (AULA 4) (AULA A ROOM

PL - PLENARY LECTURE PL - PLENARY 12.40 12.20 12.00 11.40- 12.20- 12.00- WEDNESDAY PROGRAMME

23

Felix Yves A. Bernard Yves . . OC56 Kannemann Waals der Van interactions in density- functional theory: basis sets ROOM E (SALÓN DE ROOM E (SALÓN ACTOS) OC51 Noncollinear spin-flip density time-dependent a function theory: benchmark study Jeroen Van der Jeroen Van Michele Pavone . . methylation reactions ROOM D (AULA 8) ROOM D (AULA OC54 First-principles modeling of perovskite metal type transition oxides as cathode materials for solid oxide fuel cell applications OC59 Mynsbrugge Investigation of confinement effects on zeolite-catalyzed PP - POSTER PRESENTATION PP - POSTER Antti J. Marek Sierka . . ROOM C (AULA 7) ROOM C (AULA OC53 Karttunen Mechanical properties of semiconducting group 14 clathrate frameworks OC58 Combining theory and experiment in structure resolution of low- dimensional materials COMMUNICATION

ORAL OC - Toru Shiozaki Toru Clemence . . LECTURE OC57 Corminboeuf Assessment Direct of Pi-Conjugation on Molecular Effects Properties OC52 Multi-reference Explicitly Correlated Theories F12 ROOM B (AULA 5) ROOM B (AULA INVITED WEDNESDAY JULY 20 JULY WEDNESDAY IL - FACULTY OF MEDICINE FACULTY • 20

Israel Quansong Li JULY . .

LUNCH BREAK on the N1-H and N3-H Bond Dissociation by Low Energy Electrons in Uracil OC60 González-Ramírez CASPT2 Investigation surface for the photophysics of adenine-uracil monophospate dimer OC55 Potential energy ROOM A (AULA 4) (AULA A ROOM

PL - PLENARY LECTURE PL - PLENARY 15.30 13.00 12.50 13.00- 12.50- 12.40- WEDNESDAY PROGRAMME PROGRAMME

24 ) Evgenyi Nela Mora-Diez Athanassios Keiji Morokuma . . . Organic reaction Organic reaction of Chemical Reactions of Molecular Systems: Overview of Our Recent Activities IL140 Additions Nucleophilic to Carbonyl Groups Via Acid Catalysis Specific Mechanism: Rule or Exception? IL145 Nicolaides Isomerizations of dimers of highly pyramidalized alkenes IL135 Studies Computational ROOM E (SALÓN DE ROOM E (SALÓN ACTOS) W3.5 mechanisms (Chair: Gromov ] 3 -X 2 (μ 3 ) (M = coinage m Rafael Arnout Carles Bo Athanassios ) 6 . . . Clusters/ H 6 IL144 Challenges in polyoxometalates chemistry: what’s inside those molecular oxide nanocapsules? n(C metal atom; X = halogen atom; n, m ≤ 2) superclusters IL139 Ceulemans The boron conundrum ROOM D (AULA 8) ROOM D (AULA W3.4 II Nanostructures (Chair: Escribano IL134 Tsipis Aromatic [c-M PP - POSTER PRESENTATION PP - POSTER ) David Wei Wu Wei Yirong Mo Yirong Jeppe Olsen . . . VB theory IL143 Bond Ab initio Valence Methods for Dynamic Correlation: VBPT2 and DFVB IL138 Probing the intra- and inter-molecular interactions ROOM C (AULA 7) ROOM C (AULA W3.3 (Chair: Danovich IL133 methods function Wave for complexes with three or more transition metal atoms COMMUNICATION

) - ORAL OC - Barbatti

Mario Marco Horst Köppel Hans Lischka . . . Photodynamic Photodynamic LECTURE isorhodopsin primary event IL137 Ab initio quantum dynamical treatment of elementarynonadi abatic photoreactions IL142 Garavelli Conical intersection dynamics in the rhodopsin and simulations (Chair: IL132 Simulation of Defect in Stacked Transport π-Systems ROOM B (AULA 5) ROOM B (AULA W3.2 INVITED WEDNESDAY JULY 20 IL - FACULTY OF MEDICINE FACULTY • 20

) Gregory S. Johannes Ivano Tavernelli Vidar. R. Vidar. JULY . . .

Theory II Accurate tunneling rates in large systems: implications for biochemical reactions with explicit external electrostatic and electromagnetic fields IL141 Kästner functional coordination compounds IL136 Nonadiabatic molecular dynamics IL131 Jensen An evolutionary algorithm method for de novo optimization of W3.1 (Chair: Tschumper ROOM A (AULA 4) (AULA A ROOM

PL - PLENARY LECTURE PL - PLENARY 16.30 16.10 15.50 17.30 16.10- 15.50- 15.30- 15.30- WEDNESDAY PROGRAMME

25 Michael B. Hall Peter R. Max Holthausen . . . IL155 Schreiner Control of Tunneling Chemical Reactions OC65 Mechanism of the reaction of nickel bis(dithiolenes) with alkenes ROOM E (SALÓN DE ROOM E (SALÓN ACTOS) IL150 The base-induced of disproportionation - a perchlorosilanes mechanistic scenario Josep M. Oliva Gabriel Merino Eluvathingal D. Eluvathingal D. . . . OC64 Electronic structure in icosahedral heteroborane chemistry ROOM D (AULA 8) ROOM D (AULA IL149 Jemmis of mno rule years Ten in boron chemistry IL154 Fluxional boron clusters PP - POSTER PRESENTATION PP - POSTER Peifeng Su Chaer Benoît Braïda . . . case 2 OC63 new QM/ A VB-EFP: MM scheme based ab inito valence bond theory ROOM C (AULA 7) ROOM C (AULA IL148 Nascimento Quantum interference bond and the chemical IL153 Bond view Valence A of hypervalency: the XeF COMMUNICATION

ORAL OC - Inés Corral Mirjana Eckert- Benoît . . . LECTURE o-nitrobenzaldehyde interpreting resonant Raman spectra of organic molecules OC62 Kasha or non-kasha? mechanistic and A dynamical insight into the intramolecular hydrogen transfer reaction in Maksic the Formamide as for model compound of photodissociation the peptide bond IL152 Champagne vibronic approach A for simulating and ROOM B (AULA 5) ROOM B (AULA IL147 INVITED WEDNESDAY JULY 20 JULY WEDNESDAY IL - FACULTY OF MEDICINE FACULTY • 20

Meredith J.T. Meredith J.T. Jan M. Martin Alberto Vela JULY . . .

A phase space theory A for roaming reactions OC61 Jordan IL151 What can we learn about dispersion from the conformer surface of small alkanes? to study chemical to study chemical interactions IL146 The density gradient tool analysis: a new ROOM A (AULA 4) (AULA A ROOM

PL - PLENARY LECTURE PL - PLENARY 17.20 17.10 16.50 17.10- 16.50- 16.30- WEDNESDAY PROGRAMME PROGRAMME

26 ) David Smith Dmitry Nerukh Luis G. Arnaut Luis G. . . Biomolecular W4.4 Interactions/ Proton and electron Symposium in transfer. Memoriam of Zvonko Maksic (Chair: IL159 Proton-coupled electron transfer: the connection between (adiabatic) proton and (nonadiabatic) electron transfer theories ROOM E (SALÓN DE ROOM E (SALÓN ACTOS) OC70 Disecting peptide conformational water transitions: unique dynamics ) Marzio Rosi Francesca Jean-Claude . Astrochemistry/ . IL160 Rayez Some theoretical contributions in heterogeneous chemistry ROOM D (AULA 8) ROOM D (AULA OC69 Spyrakis The hydrophobic “breathing” of cytoglobin W4.5 Chemistry of the atmospheres. II (Chair: ) PP - POSTER PRESENTATION PP - POSTER Caballol

Rosa Dan T. Major Dan T. Tatiana Korona Tatiana . . Correlation & IL158 First- and second-order molecular properties from expectation-value coupled cluster theory ROOM C (AULA 7) ROOM C (AULA OC68 Nuclear quantum in enzyme effects catalysis – from development to application W4.3 molecular properties/ dispersion (Chair: COMMUNICATION

) ORAL Burk OC -

Peeter Jesús Angel Martín . . Quantum LECTURE quantum chemical topology W4.2 Chemical topology (Chair: IL157 Pendás Some recent developments in Mixed quantum- classical dynamics under strong fields: a numerical tool to follow quantum adiabatic dynamics in full dimension ROOM B (AULA 5) ROOM B (AULA OC67 González-Vázquez ) INVITED WEDNESDAY JULY 20 IL - FACULTY OF MEDICINE FACULTY • 20

Robert Ponec Tomoko Akama Tomoko Pekka Pyykkö JULY . .

Relativistic Recent results in relativistic quantum chemistry: from the lead battery to the periodic system (Chair: IL156 COFFEE BREAK W4.1 II effects. TDDFT calculations for calculations for TDDFT electron dynamics OC66 TDHF/ Real-time ROOM A (AULA 4) (AULA A ROOM

PL - PLENARY LECTURE PL - PLENARY 18.20 19.40 18.00 17.30 18.00- 18.00- 17.30- 17.20- WEDNESDAY PROGRAMME

27 John C. Hackett H. Nakatsuji Janez Mavri . . . IL169 Helical Structure and Circular Dichroism Spectra of DNA: SAC-CI Study OC74 Coupled Electron and Proton Transfer Hopping in P450- Androgen Catalyzed Aromatization ROOM E (SALÓN DE ROOM E (SALÓN ACTOS) IL164 Molecular Simulation in Transfer of Proton Biological Systems More on Petr Slavicek Antonio Largo Einar Uggerud . . . OC75 What can theoretical chemistry tell us on solvated electron: from water photochemistry to biophysics ROOM D (AULA 8) ROOM D (AULA IL165 The formose reaction and interstellar carbohydrate formation IL170 Computational Astrochemistry: Ion- Molecule Processes in the Synthesis of Interstellar Glycine W4.5.1 solvation PP - POSTER PRESENTATION PP - POSTER Alessandro Trygve Helgaker Trygve Ayers Paul

. . OC73 Erba An MP2 study of pressure-induced phase transitions in solid nitrogen: the role of dispersive interactions ROOM C (AULA 7) ROOM C (AULA IL163 Molecules in strong magnetic fields IL168. Can One Oxidize an Atom by Reducing the Molecule that Contains it? COMMUNICATION

ORAL OC - Reactivity Vincent Vincent Paul L. A. Paul L. Andreas Savin . . . LECTURE theory for the study of agostic bonds quantum mechanical probabilities W4.2.1 OC72 (1286) Tognetti On the use of Bader’s atoms in molecules IL162 Popelier Intramolecular Polarisation by Machine Learning IL167 Chemical bonds from ROOM B (AULA 5) ROOM B (AULA INVITED WEDNESDAY JULY 20 JULY WEDNESDAY IL - FACULTY OF MEDICINE FACULTY • 20

Albeiro More on Bogumil Xiaoyan Cao JULY . . .

OC71 Restrepo in Spin-Orbit Effects Molecular Geometries W4.1.1 catalysis IL166 Jeziorski in QED effects molecular spectra and structure And Their Application Application Their And the to the Study of Am(III)/ Separation of Cm(III) from Eu(III) with Cyanex 301 IL161 Relativistic Energy- Initio Ab consistent Pseudopotentials ROOM A (AULA 4) (AULA A ROOM

PL - PLENARY LECTURE PL - PLENARY 19.10 19.00 18.40 19.00- 18.40- 18.20- WEDNESDAY PROGRAMME PROGRAMME

28 ean-Yves ean-Yves Fatima Chami Robert Vianello . . J . OC84 Structure and organisation in chromonic systems OC89 Salpin Interactions of cisplatin with nucleotides: a combined experimental and theoretical study ROOM E (SALÓN DE ROOM E (SALÓN ACTOS) OC79 dynamics bond Hydrogen computational and spectroscopy vibrational the solution: aqueous in histamine of study case monocation Li Xiang-Yuan G. Scalmani Zexing Cao . . . OC90 The best kept secret in reaction field theory ROOM D (AULA 8) ROOM D (AULA OC80 Hydration of Carbonyl into Groups: Insight and the Concerted Stepwise Mechanism Ab Argument from Initio Calculations OC85 Modification to A Theory: Marcus Novel Expression of Solvent Reorganization Energy by Constrained Equilibrium Principle PP - POSTER PRESENTATION PP - POSTER Javier Carrasco Sato Takeshi Stephan N. . . . Steinmann Generalized-Gradient A Approximation Exchange Hole Model for Dispersion Coefficients ROOM C (AULA 7) ROOM C (AULA OC78 not to wet? wet or To tip Dispersion forces water the balance for ice on metals OC83 Density-dependent dispersion interaction from local response approximation OC88 COMMUNICATION

ORAL OC - François András Stirling Laurent forms via . . . 3 - in water 3 CO 2 LECTURE OC87 Cantrel Ability of theoretical chemistry to predict thermochemistry and reactivity of gaseous caesium species of nuclear safety interest Zielinski Condensed atomic descriptors for reactivity: a comparative study OC82 H HCO ROOM B (AULA 5) ROOM B (AULA OC77 INVITED WEDNESDAY JULY 20 IL - FACULTY OF MEDICINE FACULTY • 20

Andrei L. Zhipan Liu Tomifei Privalov Privalov Tomifei JULY . . .

catalysis of atom- transfer processes THE CATHEDRAL AT CONCERT OC86 Mechanistic aspects of donor-acceptor of transition metal metal transition of in porphyrins to quadricyclane norbornadiene Quantum isomerization. análisis mechanical reactions OC81 Tchougréeff action Catalytic OC76 First-principles simulation of electrocatalytic ROOM A (AULA 4) (AULA A ROOM

PL - PLENARY LECTURE PL - PLENARY 21.30 19.40 19.30 19.20 19.30- 19.20- 19.10- WEDNESDAY PROGRAMME

29 Anthony D. Markus Reiher Angela Wilson Electron . . ) IL171 New Electron Correlation Theories for Transition Metal Compounds IL176 Accurate energetics for ground and excited states across the periodic the single Table: and multireference composite approaches CCAA and MR-CCCA ROOM E (SALÓN DE ROOM E (SALÓN ACTOS) TH1.1 / correlation theory linear scaling (Chair: Dutoi ) Aquino

Adelia Walter Thiel Peter Szalay Excited states in Excited states . . IL174 IL179 Coupled cluster theory with triples on biosystems? Study of the excited states of nucleobases and nucleosides ROOM D (AULA 8) ROOM D (AULA TH1.4 biomolecules (Chair: QM/MM Studies of Enzymes and Excited States PP - POSTER PRESENTATION PP - POSTER ) Christian van Manuel Alcamí Tamar Molecular . . IL178 Self-assembly of electron-donor/ acceptor molecules on metal surfaces ROOM C (AULA 7) ROOM C (AULA TH1.3 devices/self assembling (Chair: Alsenoy IL173 Seideman Current control in the Nanoscale COMMUNICATION

ORAL ) OC - Gao

Jiali Wilfred van Allan. E. Mark Force fields/ . . LECTURE like molecules free energies IL177 Improving the structures of ligand molecules in X-ray complexes: An Automated force field Topology Builder (ATB) and repository for drug- Free energy landscapes (Chair: IL172 Gunsteren Methodological advances in the computation of relative ROOM B (AULA 5) ROOM B (AULA TH1.2 INVITED THURSDAY JULY 21 JULY THURSDAY IL - FACULTY OF MEDICINE FACULTY

• +- 2 21

) Valérie Mariona Arvi Rauk Metalloproteins/ . . JULY

Aβ(1-16) complexes from computational approaches IL180 Sodupe Three dimensional models of Cu AFM: Anti-aggregation Agents and the Amyloid Beta Peptide of Alzheimer Disease Brenner IL175 Peptide-Peptide Interactions by MD- TH1.5 Alzheimer dissease (Chair: ROOM A (AULA 4) (AULA A ROOM

9.40 9.20 PL - PLENARY LECTURE PL - PLENARY 9.20- 9.00- 9.00- 11.00 THURSDAY PROGRAMME PROGRAMME

30 Christian Thomas B. Mark Hoffmann . . . ROOM E (SALÓN DE ROOM E (SALÓN ACTOS) IL186 Ochsenfeld Linear- and Sub-Linear Scaling Quantum- Chemical Methods IL191 Pedersen Linear scaling local density fitting based on Cholesky decompositons IL181 Nonadiabatic for coupling terms generalized van Vleck multireference perturbation theory Silvio Canuto Lyudmila V. Johannes . . . ROOM D (AULA 8) ROOM D (AULA Slipchenko Effective fragment potential method: applications to electronic spectroscopy in solvents and proteins IL184 Neugebauer First-principles calculation of the absorption spectrum of light-harvesting complex II IL189 The absorption spectrum of chlorophyll c in methanol. A sequential QM/MM study IL194 PP - POSTER PRESENTATION PP - POSTER Kwang S. Kim Jorge M. Piero Ugliengo . . . ROOM C (AULA 7) ROOM C (AULA Molecular Recognition at the Surfaces of Hydroxyapatite Modeled by Periodic DFT Methods Based on Localized Orbitals IL183 Ultrafast DNA Nano- and Sequencing optics/photonics IL188 Seminario Moletronics for the post CMOS era IL193 COMMUNICATION

) ORAL FEG OC - Jan Halborg Masataka Yun-Dong Wu . . . LECTURE ROOM B (AULA 5) ROOM B (AULA Development based on Amino Acid Rotamer Distributions IL192 Jensen Blurring the boundary between linear scaling QM, QM/MM and polarizable force fields Nagaoka Free energy landscape of glycine isomerization in aqueous solution: initio application of ab QM/MM MD-free energy gradient ( method IL187 Force Field IL182 INVITED THURSDAY JULY 21 IL - FACULTY OF MEDICINE FACULTY • in 21 2+

Xabi López Avital Shurki Carmay Lim . . . JULY

and Mg + ROOM A (AULA 4) (AULA A ROOM systems IL195 Aluminium in biological IL190 Copper Chaperones – Copper(I) Keepers Metalloproteins. Metalloproteins. Lithium Implications for Therapy IL185 Competition Between Li

PL - PLENARY LECTURE PL - PLENARY 9.40- 10.40 10.20 10.00 10.20- 10.00- THURSDAY PROGRAMME

31 Sonia Coriani Jesse. J. Lutz . . OC96 Coupled cluster study of near-edge X-ray absorption spectra ROOM E (SALÓN DE ROOM E (SALÓN ACTOS) excited-state potential energy curves for the dissociation of water OC91 Performance of completely renormalized equation- of-motion coupled- on cluster methods Feng Wang Dana . . study biomolecules ROOM D (AULA 8) ROOM D (AULA OC99 Novel combination of simulation spectroscopic and synchrotron sourced spectroscopy to OC94 Nachtigallová of Photodynamics 4-aminopyrimidine single embedded within and double strands of nucleic acids PP - POSTER PRESENTATION PP - POSTER Alister J. Page Tell Tuttle . . Carbon Nanotube Nucleation and Growth ROOM C (AULA 7) ROOM C (AULA OC98 Understanding Nanoscale Self- Assembly Processes Using QM/MD: Mechanisms of OC93 for Virtual Screening Peptide Self-Assembly COMMUNICATION

ORAL OC - Luigi Gervasio Davide . . LECTURE OC97 Understanding the plasticity of c-Src tyrosine kinase through very long molecular dynamics simulations and experimentally- validated free energy calculations ROOM B (AULA 5) ROOM B (AULA OC92 Branduardi Free energy calculations of enzymatic reactions with path collective variables INVITED THURSDAY JULY 21 JULY THURSDAY IL - FACULTY OF MEDICINE FACULTY • 21

Ran Friedman . Sabyashachi . JULY

OC100 Metal ions in life: ions at the protein surface ROOM A (AULA 4) (AULA A ROOM Mishra in Role of β-secretase a Alzheimer’s disease: computational approach OC95

PL - PLENARY LECTURE PL - PLENARY 11.00 10.50 10.50- 10.40- THURSDAY PROGRAMME PROGRAMME

32 Nicola Gaston . zinc clusters; how to close the gap between small clusters and the bulk metal ROOM E (SALÓN DE ROOM E (SALÓN ACTOS) OC101 Incremental coupled- for cluster calculations BS Nicolas Onofrio . ROOM D (AULA 8) ROOM D (AULA OC104 singlet- Analysis of the triplet splitting computed by the DFT-broken symmetry method: is J an exchange coupling constant? PP - POSTER PRESENTATION PP - POSTER José M. . ROOM C (AULA 7) ROOM C (AULA OC103 Hermida-Ramón Analysis of the of SERS spectrum several substances by using theoretical methodology. Evaluating a dipole coupling model and a detuning of the excitation frequency model COMMUNICATION

ORAL OC - Michal Kolář . LECTURE OC102 Treatment of the halogen bond with a current biomolecular empirical force field ROOM B (AULA 5) ROOM B (AULA INVITED THURSDAY JULY 21 IL - FACULTY OF MEDICINE FACULTY • Dependent 21

2+ Sanja Tomić . JULY

COFFEE BREAK AT THE CATHEDRAL BOTAFUMEIRO EXHIBITION LUNCH BREAK Catalysis Step Forward in Step Forward in Understanding Mechanism of Non- heme Fe Dioxyhenase Dke1 OC105 ROOM A (AULA 4) (AULA A ROOM

PL - PLENARY LECTURE PL - PLENARY 15.30 12.00 11.40 11.10 13.00- 11.10- 11.00- THURSDAY PROGRAMME

33 ) Angels Kendall N. Houk Fernando Zhi-Xiang Yu Cycloadditions . . . IL200 Dynamics and mechanisms of cycloadditions IL205 Cossío Computational studies on concerted and stepwise thermal cycloadditions IL210 A Computationally Designed and Experimentally Verified [(5+2)+1] Reaction and Its Application ROOM E (SALÓN DE ROOM E (SALÓN ACTOS) TH2.5 (Chair: González Lafont ) core Agustí Lledós 3+ Chris Cramer Shigeru Nagase Brian Yates ] Organometallic Organometallic . . . 2 S 3 IL209 IL199 IL204 Interesting bonds and structures provided by heavier main group elements and transition metals ROOM D (AULA 8) ROOM D (AULA TH2.4 chemistry/homogeneous catalysis (Chair: Understanding organometallic chemistry: high- oxidation state palladium systems Metal ligand bonding and oxidation state: the curious case of the [Cu

PP - POSTER PRESENTATION PP - POSTER Fernando Larry Curtiss Stefano Notker Rösch ) Nanostructures . . . IL208 First principles studies of subnanometer effects on catalytic activity and selectivity ROOM C (AULA 7) ROOM C (AULA TH2.3 (Chair: Martín IL198 Evangelisti Finite-size effects in graphene nanostructures IL203 Scaling of properties of transition metal particles: a DFT study on Pd particles COMMUNICATION

ORAL

+ OC - + 3 - ) Antonio Satoshi Maeda Bill Hase Dimitrii Chemical . . . Y → XCH 3 SN2 Nucleophilic - LECTURE using Automated Reaction Route Finders IL202 Shalashilin Multidimensional quantum mechanics with trajectory guided basis sets of Coherent States IL207 Finding Unexpected Reaction Pathways reaction pathways reaction pathways (Chair: Laganà IL197 Chemical Dynamics Simulations of Gas-Phase X CH Y Substitution Reactions ROOM B (AULA 5) ROOM B (AULA TH2.2 dynamics/ INVITED THURSDAY JULY 21 JULY THURSDAY ) IL - FACULTY OF MEDICINE FACULTY • Pittner

21

Jiří Todd Martínez Alistair P. Mark Gordon GPU . . . JULY

IL206 Electronic structure and ab initio molecular dynamics on graphical processing units Accelerating Quantum Chemistry Applications on Novel Computer Architectures of roses IL201 Rendell IL196 Quantum chemistry on graphical processing units: it ain’t all a bed TH2.1 Technology (Chair: ROOM A (AULA 4) (AULA A ROOM

PL - PLENARY LECTURE PL - PLENARY 16.30 16.10 15.50 17.10 16.10- 15.50- 15.30- 15.30- THURSDAY PROGRAMME PROGRAMME

34 Ponnambalam Etienne Derat . . Philippe Hiberty . OC110 Venuvanalingam Imidozirconocene mediated ring cleavage of epoxides; evidences on bifunctional reactivity from DFT OC115 Of the ortho effect in palladium/ norbornene-catalyzed reactions: a theoretical investigation ROOM E (SALÓN DE ROOM E (SALÓN ACTOS) IL215 Correlation between the diradical character of 1,3-dipoles and their reactivity toward ethylene and acetylene Pere Miró Olalla Nieto . . Eric Clot . OC114 OC109 Homogeneous catalysis with just gold. A Mechanistic study ROOM D (AULA 8) ROOM D (AULA IL214 DFT study of the mechanism of palladium-catalyzed arylation of carboxylic esters Carbon dioxide reduction catalyzed by mono and dinuclear ruthenium complexes PP - POSTER PRESENTATION PP - POSTER Joonkyung Carmen . . Alex Timoshkin . OC113 Jang Computer simulation of self assembly in dip-pen nanolithography ROOM C (AULA 7) ROOM C (AULA IL213 From donor-acceptor complexes to nano structures OC108 Herrmann Designing molecular spintronics devices in the coherent tunneling regime COMMUNICATION

ORAL OC - Christian R. María Besora . . Antonio , and Jahn- 3 . LECTURE inversion? state dynamics with interpolated potential surfaces OC112 Mechanistic possibilities for oxidative addition to palladium catalysts: cis or trans? Retention or Varandas Two quests: weakness of HO via Teller dynamics a generalized Born- Oppenheimer theory OC107 Evenhuis Speeding up multi- ROOM B (AULA 5) ROOM B (AULA IL212 INVITED THURSDAY JULY 21 IL - FACULTY OF MEDICINE FACULTY • 21

Ross C. Michelle M. . . Duncan Poole . JULY

dynamics simulations of proteins on commodity hardware: Extreme GPU acceleration of AMBER OC111 Walker Towards routine microsecond molecular Kuttel Coarse-grained simulation of multiprotein complexes using GPU accelerators Chemistry and the role Chemistry and NVIDIA plays OC106 IL211 in GPU Progress Computational ROOM A (AULA 4) (AULA A ROOM

PL - PLENARY LECTURE PL - PLENARY 17.10 17.00 16.50 17.00- 16.50- 16.30- THURSDAY PROGRAMME

35 Meredith JT Hans Lüthi Julia Rice ) Molecular . . IL218 Quantum Chemical Data Archives in Support of Method Development and Molecular Modeling IL223 Using condensed phase quantum chemistry to obtain better charge models for classical simulations ROOM E (SALÓN DE ROOM E (SALÓN ACTOS) TH3.3 Modeling/ Design/simulations (Chair: Jordan )

2 Maseras

Feliu Nathalie Guihéry Michele Dupuis Metallochemistry/ Metallochemistry/ . . Oxidation and Evolution Molecular Catalysts IL219 IL224 Computational Molecular Electrocatalysis: Thermodynamics, Structure, and Dynamics in H ROOM D (AULA 8) ROOM D (AULA TH3.4 more on homogenoeus catalysis (Chair: Theoretical treatment of magnetic anisotropy in mono- and bi-nuclear complexes ) PP - POSTER PRESENTATION PP - POSTER Frau 12

Juan Shigehiko David Smith . . -ATPase and 1 IL225 Hayashi Molecular mechanisms of enzymatic catalysis in F α-amylase ROOM C (AULA 7) ROOM C (AULA TH3.5 Enzymatic Reactions (Chair: IL220 The activation of coenzyme B

COMMUNICATION

ORAL OC - ) Devesh Kumar Sonsoles Pedro A. . . Jörg Molecular . LECTURE Theoretical study on the mechanism of the oxygen activation process in cysteine dioxygenase enzymes Molecular Recognition OC117 Martín-Santamaría Molecular recognition processes in glycobiology. Some examples from the molecular modelling approach OC122 TH3.2 Recognition/ isomerization in biomolecules (Chair: Fernandes IL217 Grunenberg Complexity in ROOM B (AULA 5) ROOM B (AULA INVITED THURSDAY JULY 21 JULY THURSDAY IL - FACULTY OF MEDICINE FACULTY

• 21

) Gabriela Paolo Lazzeretti Kenneth Ruud Ring Currents/ . . JULY

A new quantifier of magnetotropicity IL221 Understanding the chemical bond: Magnetically induced currents in bond- breaking processes magnetism/NMR (Chair: Borosky IL216 COFFEE BREAK TH3.1 ROOM A (AULA 4) (AULA A ROOM

PL - PLENARY LECTURE PL - PLENARY 18.20 18.00 19.30 17.40 18.00- 17.40- 17.40- 17.10- THURSDAY PROGRAMME PROGRAMME

36 Venkatesan Preston . . based platform for drug design IL233 Subramanian Exploring the changes in the structure of α-helical peptides adsorbed on to single walled carbon nanotube using classical molecular dynamics simulation ROOM E (SALÓN DE ROOM E (SALÓN ACTOS) IL228 MacDougal in Volume-rendering tandem with hyperwall a new technology for molecular visualization- Nora H. De Nino Russo . . IL234 surfaces: Implications for shape control of nanoparticles ROOM D (AULA 8) ROOM D (AULA IL229 metal On the role of the in reactions catalyzed by metal containing enzymes Leeuw Ab initio Molecular Dynamics simulations of the cooperative adsorption of hydrazine and water on copper PP - POSTER PRESENTATION PP - POSTER 2 Oscar Ventura Fahmi Himo . . ZnOH/CS 3 the L biomimetic systems ROOM C (AULA 7) ROOM C (AULA IL230 Quantum chemical modelling of enzymatic reactions IL235 Computational study of the Lipscomb and Lindskog reaction paths for hydrolytic Zn enzymes using COMMUNICATION

ORAL OC - Emanuele Paci Antonio . . LECTURE IL227 Fernández-Ramos A theoretical study about the importance of the conformational flexibility and of tunneling in the isomerization reaction of previtamin D IL222 Determination of flexibility of a polypeptides using method novel sampling the that preserves kinetics ROOM B (AULA 5) ROOM B (AULA INVITED THURSDAY JULY 21 IL - FACULTY OF MEDICINE FACULTY • 21

Magdalena Michael Bülh . . JULY

Calculations of nuclear magnetic resonance parameters of heavy metal compounds IL231 Pecul Properties of Transition Properties of Transition in Metal Complexes the Solid State IL226 Modelling NMR ROOM A (AULA 4) (AULA A ROOM

PL - PLENARY LECTURE PL - PLENARY 19.00 18.40 18.40- 18.20- THURSDAY PROGRAMME

37 Luca De Vico Katharina Laurence . . . OC123 A computational enzyme activity design of hiv-1 protease OC128 Meier On the effect of a variation of the force field, spatial boundary condition and size of the QM region in QM/ MM MD simulations ROOM E (SALÓN DE ROOM E (SALÓN ACTOS) OC118 Leherte Design of a reduced for point charge model proteins – molecular dynamics applications (CO) 2 ) 3 Gregori Ujaque Julien A. Hrant P. . . . ]: theory explains 2 H the novel ortho- regioselectivity OC124 OC129 Panetier Catalytic hydrodefluorination of pentafluorobenzene by [Ru(NHC)(PPh ROOM D (AULA 8) ROOM D (AULA OC119 Hratchian Revelations from reaction path following: is there more to catalysis metal transition than barrier height suppression? AIMD approach to transition metal catalyzed reactions in water PP - POSTER PRESENTATION PP - POSTER Jordi Poater Matthias Pedro J. Silva . . . -stacking and OC130 Analysis of the selectivity in the DNA mechanism replication through solvation, p hydrogen bonding effects ROOM C (AULA 7) ROOM C (AULA OC120 Stein Computational re-design of hydrogenase enzymes OC125 Reactivity of P450 cytochromes towards 1,2-dihydro-1,2- azaborine COMMUNICATION

ORAL OC - Marco Marazzi . Toyokazu Ishida . LECTURE gamma-crystallin OC127 Ultrafast internal conversion as a possible mechanism of photostability in IL232 Computational modeling of carbohydrate recognition in selectin complex ROOM B (AULA 5) ROOM B (AULA

INVITED THURSDAY JULY 21 JULY THURSDAY IL - FACULTY OF MEDICINE FACULTY • from 2 21 )

4 Mercè Deumal Dage Marie-Laure . . . JULY

Quizzies: Unraveling Macroscopic Magnetic Behavior from a Microscopic Quantum Perspective OC126 Playing Molecule- based Magnets OC121 Sundholm Estimating molecular properties from magnetically induced current densities in Mg(BH NMR First Principles Spectroscopy OC116 Bonnet Comprehensive Boronate behaviour ROOM A (AULA 4) (AULA A ROOM

PL - PLENARY LECTURE PL - PLENARY 19.30 19.20 19.10 19.20- 19.10- 19.00- THURSDAY PROGRAMME PROGRAMME

38

AUDITORIO DE GALICIA DE GALICIA AUDITORIO PP - POSTER PRESENTATION PP - POSTER AUDITORIO DE GALICIA AUDITORIO OF ECONOMY FACULTY

COMMUNICATION

) ORAL OC - Eisenstein

Odile LECTURE Through the looking glass, and what the quantum chemist found there glass, and what the quantum Through the looking Natural Orbital Functional Theory and Implementation Theory and Natural Orbital Functional INVITED . Recent advances in LC-DFT . Recent advances Embedding as a new perspective on electronic structure theory a new perspective on electronic Embedding as FRIDAY JULY 22 IL - Improved DFT from electrons on a sphere Improved DFT . “Multi-scale” simulation of processes in membrane proteins and biomembranes: methods and applications in membrane proteins and biomembranes: methods . “Multi-scale” simulation of processes III (PIII-1 TO PIII-267) III (PIII-1 TO Hirao •

Cui

Crawford.

Session

Qiang Peter Gill. Jesús Ugalde. 22 Daniel Fred Manby. Fred Manby. Kimihiko

JULY F3. Closing Ceremony BANQUET Pazo de San Lorenzo PL10. PL11. PL12. LUNCH BREAK Kangnian Fan) F2. Plenary Session (Chair: PL9. COFFEE BREAK Poster PL7. PL8. F1. Plenary Session (Chair: F1. Plenary Session

9.40 PL - PLENARY LECTURE PL - PLENARY 9.40- 9.00- 9.00- 11.30 11.00 11.00 11.00 18.00 21,00 17.30 16.50 17.30 16.10 15.30 13.30 10.20 11.30- 11.00- 16.50- 17.30- 16.10- 15.30- 15.30- 13.30- 10.20- FRIDAY PROGRAMME

39 PLATINUM

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