Programme
download here the full programme in pdf format
Day 20 Monday (TCCM Workshop)
08.30 h – Workshop registration
09.00 h – Session 1 – Chair: Enrique Sánchez-Marcos (U. Sevilla)
09.00 h – Oral communication: T. Fernández Ruiz
Title: Second principles time dependent simulations of electric transport in graphene
09.15 h – Oral communication: G. Lleopart Motis
Title: Evidence for low-lying correlated gapped states in strained graphene and α-graphyne
09.30 h – Oral communication: A. Urriolabeitia Rodrigo
Title: The role of pyridone assistance in the selective Rh catalyzed dimerization of terminal alkynes
09.45 h – Oral communication: S. Escayola Gordils
Title: The intriguing aromaticity of (sub)phthalocyanines
10.00 h – Oral communication: O. Azpitarte
Title: Physicochemical, structural and conformational study of FMN-containing miniSOG
10.15 h – Oral communication: R. Yanes Rodríguez
Title: Exploring guest-host (lattice) interactions in noble gas clathrate hydrates through first-principles computations
10.30 h – Oral communication: R. Rubert Albiol
Title: Theoretical study of dicyanomethylene-based π-conjugated compounds with diradical character
10.45 h – Oral communication: M. Gimferrer
Title: Assignment of oxidation states from optimally fragment-localized orbitals
11.00 h – Coffee break
11.30 h – Session 2 – Chair: Victor Polo (U. Zaragoza)
11.30 h – Oral communication: G. Adolfo Cárdenas
Title: MoBioTools: A toolkit to automatically set up QM/MM calculations from an ensemble of geometries
11.45 h – Oral communication: D. Gonzalo Palao
Title: Environment effects change FRET distributions in a fluorophore-tagged disordered protein
12.00 h – Oral communication: F. Romeo Gella
Title: Rationalizing the photophysical properties of BODIPY derivatives
12.15 h – Oral communication: M. Navarrete Miguel
Title: Photoinduced repair mechanism of various oxetane models of (6-4) photo-product DNA lesions
12.30 h – Oral communication: S. Movilla Núñez
Title: Dual allosteric activation of the Prp2 ATPase/helicase by RNA. A computational mechanistic study on the ATP hydrolysis
12.45 h – Oral communication: L. Nicoli
Title: In search of the best polarizable embedding approach to calculate electronic excitations in aqueous solutions
13.00 h – Oral communication: M. Zubiria Ulacia
Title: Triplet excimers of small aromatic molecules
13.15 h – Oral communication: S. Boneta Martínez
Title: Computational approach to the hydride transfer in the human Apoptosis Inducing Factor enzyme (hAIF)
13.30 h – Lunch at Hotel Eurostars Mar de Vigo
15.00 h – Session 3 – Chair: Raquel Castillo (U. Jaume I)
15.00 h – Oral communication: A. Cabrera Ramírez
Title: A quantum chemistry study on CO2 clathrates: Exploring the formation, energetics and the stability
15.15 h – Oral communication: A. Ugartemendia
Title: Ge as a promoter for the catalytic oxidation of CO by Pt clusters
15.30 h – Oral communication: R. M. Alvarado de la Torre
Title: Simulating detection of dioxine-like pollutants with 2D surface enhanced Raman spectroscopy using h-BNC substrates
15.45 h – Oral communication: W. Amber Gill
Title: Analytical interaction potentials for carbon dioxide
16.00 h – Oral communication: S. Danés Pibernat
Title: How to safely assess the oxidation state? Pros and cons from the eda-nocv scheme
16.15 h – Oral communication: X. Xu
Title: Natural-orbital based multireference diagnostic for wavefunction methods
16.30 h – Oral communication: A. Piras
Title: Nitroaromatic pollutants on graphene: from physisorption to redox properties
16.45 h – Oral communication: M. Queizán Cores
Title: Novel computational techniques within the multiconfigurational approach applied to metal cyanin complexes
17.00 h – Coffee break
17.30 h – Session 4 – Chair: Mokhtar Lamsabhi (U. Autónoma de Madrid)
17.30 h – Oral communication: J. V. Borràs de Llano
Title: The effect of Feschbach resonances on the different vibrational states of N2 in a RABBIT experiment
17.45 h – Oral communication: K. Arteaga Gutiérrez
Title: Multiphoton double ionization of H2 induced by attosecond pulses
18.00 h – Oral communication: A. Derradji
Title: Computational design of conjugated molecules with lower (or isoenergetic) S1 than T1 excited-state energies
20.00 h – ESPA2022 welcome reception and registration at Auditorio Mar de Vigo
Day 21 Tuesday (ESPA2022)
Location: Afundación
08.30 h – ESPA2022 Registration
09.15 h – Opening ceremony
09.35 h – Session 1
09.35 h – Plenary lecture: D.G. Truhlar
Title: New methods for quantum mechanical photochemistry
10.20 h – Invited lecture: J.J. Nogueira
Title: Modeling membrane transport and protein binding
10.40 h – Oral communication: M.E. Alberto
Title: Ru(II)- and Os(II)-polipyridil photosensitizers with highly photocytotoxic 3ILCT states in both normoxia and hypoxia: theoretical insight
11.00 h – Coffee break
11.30 h – Session 2
11.30 h – Plenary lecture: M.J. Ramos
Title: Mechanisms of enzymatic reactions
12.15 h – Invited lecture: D. Ferro-Costas
Title: New computational tools for chemical kinetics: The cathedral package
12.35 h – Invited lecture: M. Reguero
Title: Determining the mechanism of the catalytic reduction of CO2 by Zn molecular complexes. Difficulties and options
12.55 h – Oral communication: F. Feixas
Title: Navigating the conformational landscape of interacting biomolecules: Millisecond time scale activation of allosterically regulated enzymes
13.15 h – Oral communication: N. Gillet
Title: Mapping guanine oxidation in nucleosomal DNA using multiscale simulations
13.35 h – Lunch
15.30 h – Session 3
15.30 h – Plenary lecture: J.M. Ugalde
Title: Chirality transmission, over distant achiral molecules, aided by plasmonic nanoparticles tagged with chiral molecules
16.15 h – Invited lecture: C.F. Matta
Title: ATP Synthase: A moonlighting enzyme with unique functions
16.35 h – Invited lecture: M.N.D.S. Cordeiro
Title: Fine-tuning deep eutectic solvents for CO2 capture using machine learning tools
16.55 h – Oral communication: R. A. Boto
Title: Identifying electromagnetic and chemical contributions to SERS
17.15 h – Oral communication: H. Martínez
Title: Computational study on the affinity of potential drugs to SARS-CoV-2 main protease
17.35 h – Coffee break
17.35 h – Poster session 1
19.00 h – Meeting of the RSEQ group in Chemistry and Computation (GEQC) at the conference room
Day 22 Wednesday (ESPA2022)
Location: Afundación
09.00 h – Session 4
09.00 h – Plenary lecture: K. Raghavachari
Title: Beyond chemical accuracy at DFT cost: Models combining connectivity-based fragmentation and graph-based machine learning
09.45 h – Invited lecture: N. Faginas-Lago
Title: Molecular simulations of CO2/N2/H2O gaseous mixture separation in multilayer graphtriyne membranes
10.05 h – Invited lecture: K. Miqueu
Title: New reactivities and new bonding situations of gold complexes: The key role of the theory–experiment synergy
10.25 h – Oral communication: L. Cerdán
Title: GMM-NEA: GMM-NEA: Reconstruction of nuclear ensemble approach absorption spectra using unsupervised machine learning
10.45 h – Oral communication: J.M. Bofill
Title: Controlling chemical reactivity with optimally oriented electric fields: A generalisation of the Newton trajectory method
11.05 h – Coffee break
11.30 h – Session 5
11.30 h – Plenary lecture: F.P. Cossio
Title: Bicolor fluorescent sensors for barium tagging in neutrinoless double beta decay nuclear reactions: A fruitful interplay between theory and experiment
12.15 h – Invited lecture: E. Martínez-Núñez
Title: AutoMeKin: An open-source program for automated reaction discovery
12.35 h – Invited lecture: I. Corral
Title: Structure-photophysics relationships in genetic building blocks: The keys to the current composition of nucleic acids
12.55 h – Oral communication: M. Fumanal
Title: Optimizing the thermodynamics and kinetics of the triplet-pair dissociation in donor-acceptor copolymers for intramolecular singlet fission
13.15 h – Oral communication: J. Uranga
Title: A lysine-cysteine redox switch: The NOS bridge
13.35 h – Lunch
15.30 h – Trip to Illas Cíes
Day 23 Thursday (ESPA2022)
Location: Afundación
09.00 h – Session 6
09.00 h – Invited lecture: M. Yañez
Title: A fight of Be versus B for tetracoordination: Stability of (BeX2)m:(BX3)n (n=0,1,2; m=0,1,2) clusters
09.25 h – Oral communication: E. M. Arpa
Title: Computational design of more efficient solar energy storage molecules based on the dihydroazulene/vinylheptafulvene photoswitch
09.45 h – Invited lecture: B. Carpenter
Title: The influence of conical intersections on ground-state chemical reactions
10.05 h – Invited lecture: Á. González-Lafont
Title: Understanding how reticulocyte 15-lipoxygenase-1 catalyzes the production of lipoxins in the 5(S),15(S)-DiHpETE biosynthetic pathway
10.25 h – Oral communication: T. González-Lezana
Title: Ca2+ ions solvated in helium: The observation of the largest shell around an impurity
10.45 h – Oral communication: C. Curuchet
Title: Determination of the energy ladder in cryptophyte photosynthetic antenna complexes from multiscale simulations
11.05 h – Coffee break
11.30 h – Session 7
11.30 h – Plenary lecture: P. Gill
Title: Two approximations for accelerating quantum chemistry calculations
12.15 h – Invited lecture: E. Matito
Title: Correlation-driven spin-component-scaled second-order Møller-Plesset perturbation theory
12.35 h – Invited lecture: A. Martín-Pendás
Title: An open quantum subsystems view of atoms (or fragments) in molecules: Application to the local spin problema
12.55 h – Oral communication: P. Salvador
Title: Unified treatment of spin-polarization in wavefunction analysis
13.15 h – Oral communication: C. de Graff
Title: GronOR: A massively parallel and GPU-accelerated program for non-orthogonal configuration interaction
13.35 h – Lunch
15.30 h – Session 8
15.30 h – Plenary lecture: J. Contreras-García
Title: Insight into superconducting behaviour from topological analysis
16.15 h – Invited lecture: C. Cappelli
Title: Computational spectroscopy of complex systems: Breaking the complexity barrier
16.35 h – Invited lecture: V. Moliner
Title: Towards the computation-assisted design of new enzymes
16.55 h – Oral communication: J. Plata
Title: Exploring the role of chemical composition in the lattice thermal conductivity of thermoelectric materials assisted by machine learning
17.15 h – Oral communication: S.C.S. Lemos
Title: In2O3 as multifunctional material: Fundamentals and progress of a versatile semiconductor
17.35 h – Coffee break
17.35 h – Poster session 2
21.00 h – Dinner
Day 24 Friday (ESPA2022)
Location: Afundación