XXXI Annual Meeting of Reference Network of R+D+I on Theoretical and Computational Chemistry

Program

XXXI Annual Meeting of
Reference Network of R+D+i on Theoretical and Computational Chemistry
 June 25th ( Download as PDF )
Morning Session
Opening session
Chairperson: Angels González Lafont (UAB)
09:00
(20')
      Registration
09:20
(15')
      Welcome
09:30
(40')
  R. Bulo
Utrecht University
Utrecht University
  NEW DEVELOPMENTS IN ADAPTIVE QM/MM: MOLECULAR SIMULATIONS OF AQUEOUS SYSTEMS
10:10
(15')
  S. Posada-Pérez
UB
  FUNDAMENTALS OF METHANOL SYNTHESIS ON MOLYBDENUM CARBIDE BASED CATALYSTS
10:25
(15')
  J. Casellas
URV
  CIS-TRANS PHOTOISOMERIZATION OF PHENYLAZOPYRIDINE. ROTATION OR INVERSION? A NEVER ENDING DISCUSSION.
10:40
(15')
  P. Saura
UAB
  SWITCHING THE REACTION SPECIFICITY OF MAMMALIAN 15-LIPOXYGENASE BY IN SILICO MUTATIONS
10:55
(20')
  S. Madurga
UB
  IONIZATION MECHANISM OF CITRIC ACID IN WATER. An AB INITIO STUDY AND statistical-mechanism treatment of NMR TITRATION DATA
11:15
(30')
      Coffee Break
Chairperson: Jordi Ribas (UB)
11:45
(20')
  V. Arcisauskaite
University of Oxford
  IN SEARCH OF STRUCTURE-ACTIVITY RELATIONSHIPS IN MOLECULAR WIRES
12:05
(15')
  V. Postils
UdG
  EFFECT OF THE SUBSTRATE AND SOLVENT INTO THE ALKANE-HYDROXYLATION MECHANISM BY NON-HEME FEV(PYTACN)=O CATALYST
12:20
(15')
  D. Reta Mañeru
UB
  MAGNETIC COUPLING IN HETERODINUCLEAR COMPLEXES
12:35
(15')
  I. Alcón
UB
  TRIARYLMETHYL RADICALS; TUNNABLE BUILDING BLOCKS FOR MOLECULAR SPINTRONICS

LUNCH (12:50 - 15:45) (2h55m)

14:45
(60')
      Scientific Committee Meeting
Afternoon Session
Chairperson: Mercé Deumal (UB)
15:45
(45')
  F. Gatti
Université Montpellier 2
  UNDERSTANDING AND CONTROLLING CHEMICAL REACTIONS: APPLICATIONS OF THE MULTI-CONFIGURATION TIME-DEPENDENT HATREE METHOD
16:25
(15')
  S. Alonso-Gil
UB
  REACTION PATHWAY AND CONFORMATIONAL STUDY IN GH125 EXO-1,6-Π-MANNOSIDASE: IS THIO-MANNOBIOSE LYING?
16:40
(15')
  A. Díaz-Márquez
UAB
  EFFECT OF COEXISTING IMPURITIES ON THE ADSORPTION OF CO2 IN POROUS MATERIALS
16:55
(15')
  S. Chellini
XRQTC
  Website XRQTC
17:10       Homenatge

For those who decide to stay the night in Girona, dinner and hotel suggestions can be obtained upon request from the organization


 June 26 th ( Download as PDF )
Morning Session
Opening session
Chairperson: Xavier Solans (UAB)
09:15
(15')
      Registration
09:30
(40')
  G. Jiménez Osés
Universidad de La Rioja
  DYNAMICAL EFFECTS ARISING FROM SHALLOW INTERMEDIATES
10:10
(15')
  Ll. Raich
UB
  THE CONFORMATIONAL FREE ENERGY LANDSCAPE OF β-XYLOSE REVEALS A TWO-FOLD CATALYTIC ITINERARY FOR β-XYLANASES
10:25
(15')
  M. A. Pérez-Maciá
UB
  1-BUTANOL ABSORPTION IN P(S-DVB) ION EXCHANGE RESINS
10:40
(15')
  J. Triguero Enguídanos
UPC
  β-BARREL-SURFACTANT STABILIZATION STUDIES BY MOLECULAR DYNAMICS.
10:55
(20')
  F. Feixas
UdG
  UNRAVELING THE SECRETS OF PROTEIN (UN)FOLDING: DYNAMICS AND FREE ENERGY LANDSCAPE
11:15
(30')
  Coffee Break    
Chairperson: Carles Bo (ICIQ)
11:45
(20')
  J.M. Campanera
UB
  MOLECULAR MECAHISM OF FORMATION OF EARLY AMYLOID-B OLIGOMERS: A MM-GBSA APPLICATION TO MOLECULAR DYNAMICS SIMULATIONS
12:05
(15')
  H. Prats
UB
  EFFECTS OF REACTION CONDITIONS ON COPPER-CATALYZED WATER-GAS SHIFT REACTION: A KINETIC MONTE CARLO STUDY
12:20
(15')
  F. Acuña
UdG
  UNRAVELLING THE MECHANISM OF WATER OXIDATION CATALYZED BY NON-HEME IRON COMPLEXES
12:35
(15')
  L. Abella
URV
  SMALL ENDOHEDRAL METALLOFULLERENES: GROWTH MECHANISM IN THE TI@C2N (2N=26-48) FAMILY
12:50
(20')
  J. Cirera
UB
  MODELING THE LIGAND TUNING EFFECT OVER THE TRANSITION TEMPERATURE IN SPIN-CROSSOVER SYSTEMS USING DENSITY FUNCTIONAL METHODS

LUNCH (13:15 - 15:15) (2h)

Afternoon Session
Chairperson: Carles Curutchet (UB)
15:10
(45')
  F. Negri
Università degli Studi di Bologna
  Structure-property relationships from modeling electronic and charge transport properties of n-type and p-type organic semiconductors.
15:55
(15')
  F. Peccati
UAB
  ON THE ORIGIN OF FLUORESCENCE ENHANCEMENT OF NIAD-4 UPON INTERACTION WITH AMYLOID FIBRILS
16:10
(15')
  A. Raman
UAB
  UNDERSTANDING THE BEHAVIOUR OF MULTIFUNCTIONAL GOLD NANOPARTICLES (AuNPs)
16:25
(15')
  G. Alonso
UB
  EFFECT OF NA+ ADDITION IN THE ADSORPTION OF O2, N2 AND CO2 ON FAUJASITE FRAMEWORKS: A DFT STUDY
16:40
(15')
  A. Nonell-Canals
  Mind The Byte
16:55
(15')
      Cloenda