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  • Day 20 (Workshop + Welcome ESPA2022) Monday
  • Day 21 (ESPA) Tuesday
  • Day 22 (ESPA) Wednesday
  • Day 23 (ESPA) Thursday
  • Day 24 (ESPA) Friday

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

10.00 h – Session 9

09.15 h – Plenary lecture: N. López

Title: Simulations of materials for CO2 electrochemical reduction

10.00 h – Invited lecture: E. Rosta

Title: Reaction mechanism and dynamics of phosphate catalytic enzymes

10.20 h – Oral communication: C. Naim

Title: Electric-field induced second harmonic generation responses of push–pull polyenic dyes: theoretical characterizations and comparison with experiments

10.40 h – Oral communication: M. Marazzi

Title: Solar-Thermal fuels in the spotlight: Novel methods for standard systems and standard methods for novel systems

11.05 h – Coffee break

11.30 h – Session 10

11.30 h – Oral communication: F. Silveri

Title: From Atom to Anode: the MODALIS2 multiscale approach to modelling Si/C anodes for lithium-ion batteries

11.50 h – Invited lecture: M. Melle-Franco

Title: Bridging the divide between models and experiments

12.10 h – Invited lecture: A. Erba

Title: Spin current density functional theory of weyl semimetals: Spin-orbit coupling in TaAs

12.30 h – Plenary lecture: L. Gagliardi

Title: Multireference methods for quantum materials

13.15 h – Closing ceremony