Posters at the IQTCUB Symposium 2019
Take a look to the Posters list available for the X IQTCUB Symposium that will take place next 31st of May.
1.- Insights on Mo2C activity in deoxygenation reactions
Biel Martínez[1], Francesc Viñes[1], Peter McBreen [2] and Francesc Illas[1]
[1]Departament de Ciencia de Materials i Química Física & Institut de Química Teòrica i Computacional
Universitat de Barcelona, Martí i Franquès 1-11, 08028, Barcelona, Spain
[2]Chemistry Department of Laval University, Quebec, Canada
Contact: 4b.bmartinez@gmail.com
2.- Carbon dioxide hydrogenation over nickel catalysts: DFT and kinetic Monte Carlo Study
Pablo Lozano[1], Hector Prats[1], Pablo Gamallo[1], Francesc Illas[1] and Ramon Sayós[1]
[1]Departament de Ciencia de Materials i Química Física & Institut de Química Teòrica i Computacional
Universitat de Barcelona, Martí i Franquès 1-11, 08028, Barcelona, Spain
Contact: pablo.lozano222@gmail.com
3.- Rotational relaxation in superfluid helium nanodroplets
Miquel Blancafort-Jorquera[1], A. Vilà[1], and Miguel González[1]
[1]Departament de Ciencia de Materials i Química Física & Institut de Química Teòrica i Computacional
Universitat de Barcelona, Martí i Franquès 1-11, 08028, Barcelona, Spain
Contact: miguel.gonzalez@ub.edu
4.- Vibrational relaxation in superfluid helium nanodroplets
Miquel Blancafort-Jorquera[1], A. Vilà[1], and Miguel González[1]
[1]Departament de Ciencia de Materials i Química Física & Institut de Química Teòrica i Computacional
Universitat de Barcelona, Martí i Franquès 1-11, 08028, Barcelona, Spain
Contact: miguel.gonzalez@ub.edu
5.- Alzheimer’s disease: What can lipophilicity teach us?
William J. Zamora[1], Josep Mª Campanera[2],Kasper P. Kepp[3] and Fco. Javier Luque[1]
[1]Department of Nutrition, Food Science and Gastronomy, Faculty of Pharmacy and Food Science, Institute of Biomedicine (IBUB) and Institute of Theoretical and Computational Chemistry (IQTCUB), Campus Torribera , University of Barcelona , 08921 Santa Coloma de Gramenet , Spain.
[2]Departament de Fisicoquímica, Facultat de Farmacia, Universitat de Barcelona, 08028 Barcelona, Catalonia, Spain
[3]Department of Chemistry, Technical University of Denmark, DK-2800 Kongens Lyngby, Denmark
Contact: willquim@gmail.com
6.- Correcting Flaws in the Assignment of Nitrogen Chemical Environments in N-Doped Graphene
Marc Figueres[1], Ignacio J. Villar-Garcia[2],, Francesc Viñes[1], Carmen Sousa[1], Victor A. de la Peña O’Shea[2] and Francesc Illas[1]
[1]Departament de Ciencia de Materials i Química Física & Institut de Química Teòrica i Computacional
Universitat de Barcelona, Martí i Franquès 1-11, 08028, Barcelona, Spain
Contact: mfigueva8@alumnes.ub.edu
[2]Photoactivated Processes Unit, IMDEA Energy Institute, Parque Tecnológico de Móstoles, Avda. Ramón de la Sagra 3, 28935 Móstoles, Madrid, Spain
Contact: mfigueva8@alumnes.ub.edu
7.- Framework electron count and structural trends in [Li2X2] rings
Juan Diego Velasquez[1], Jorge Echeverria[1] and Santiago Alvarez[1]
[1]Departament de Química Inorgànica i Orgànica & Institut de Química Teòrica i Computacional
Universitat de Barcelona, Martí i Franquès 1-11, 08028, Barcelona, Spain
Contact: juan.velasquez@qi.ub.es
8.- Weak polyelectrolyte modelling: coupling charge regulation and conformational equilibria with LEIP methodology
Josep Lluís Garcés[2], Pablo M. Blanco[1], Sergio Madurga[1] and Francesc Mas[1]
[1]BioPhysChem Group, Materials Science and Physical Chemistry Department & Theoretical and Computational Research Institute (IQTCUB)
Universitat de Barcelona, Martí i Franquès 1-11, 08028, Barcelona, Spain
[2]Chemistry Department,
University of Lleida, Lleida
Contact: s.madurga@ub.edu
9.- A new model for macromolecular diffusion in crowded media: the Chain Entanglement Soft Potential
Pablo M. Blanco[1], Sergio Madurga[1], Josep Lluís Garcés[2] and Francesc Mas[1]
[1]BioPhysChem Group, Materials Science and Physical Chemistry Department & Theoretical and Computational Research Institute (IQTCUB)
Universitat de Barcelona, Martí i Franquès 1-11, 08028, Barcelona, Spain
[2]Chemistry Department,
University of Lleida, Lleida
Contact: s.madurga@ub.edu
10.- Analysis of the supramolecular structure of extracellular urease of Helicobacter pylori at different pHs by molecular dynamics simulations
Haruna L. Barazorda-Ccahuana[2], Badhin Gómez[2], Francesc Mas[1] and Sergio Madurga[1]
[1]BioPhysChem Group, Materials Science and Physical Chemistry Department & Theoretical and Computational Research Institute (IQTCUB)
Universitat de Barcelona, Martí i Franquès 1-11, 08028, Barcelona, Spain
[2]Universidad Católica de Santa María en Arequipa (Perú)
Contact: fmas@ub.edu
11.- New computational strategies to obtain kinetic data of enzymatic processes in crowded media
Raquel Agraso[1], Pablo M. Blanco[1],Francesc Mas[1] and Sergio Madurga[1]
[1]BioPhysChem Group, Materials Science and Physical Chemistry Department & Theoretical and Computational Research Institute (IQTCUB)
Universitat de Barcelona, Martí i Franquès 1-11, 08028, Barcelona, Spain
Contact: fmas@ub.edu
12.- Prediction of partition coefficients by ab initio calculations
Leila Saranjan[1], Miroslava Nedyalkova[2], Vasil Simeonov[2], Francesc Mas[1] and Sergio Madurga[1]
[1]BioPhysChem Group, Materials Science and Physical Chemistry Department & Theoretical and Computational Research Institute (IQTCUB)
Universitat de Barcelona, Martí i Franquès 1-11, 08028, Barcelona, Spain
[2]Sofia University “St.Kliment Ohridsky”
Contact: fmas@ub.edu
13.- Theoretical insight into the active site dynamics of O-fucosyltransferase 1
Beatriz Piniello[1] and Carme Rovira [1]
[1]Departament de Química Inorgànica i Orgànica & Institut de Química Teòrica i Computacional
Universitat de Barcelona, Martí i Franquès 1-11, 08028, Barcelona, Spain
Contact: b.piniello@gmail.com
14.- Unravelling calmodulin conformational ensemble from combined molecular dynamics and FRET simulations
Daniel Gonzalo[1]and Carles Curutchet[1]
[1]Grup de Biologia Computacional i disseny de fàrmacs
Departament de Farmàcia i Tecnologia Farmacèutica i Fisicoquímica & Institut de Química Teòrica i Computacional
Facultat de Farmàcia i Ciències de l’Alimentació, Universitat de Barcelona
Contact: daniel.gonzalop@e-campus.uab.cat
15.- Selective hydrogenation from alkynes into alkenes on transition metal carbide surfaces: C2H2 activation.
Carlos Andrés Jimenez-Orozco[1], Elizabeth Florez[1] and Jose Rodriguez[2]
[1]Facultad de Ciencias Básicas, Universidad de Medellín (Colombia)
[2]Brookhaven National Laboratory (Upton, New York – USA)
Contact: qcarlos04@gmail.com
16.- How to accurately model IR spectra of silicate granes
Joan Mariñoso[1], Antoni Macià[1] and Stefan T. Bromley[1,2]
[1]Departament de Ciencia de Materials i Química Física & Institut de Química Teòrica i Computacional
Universitat de Barcelona, Martí i Franquès 1-11, 08028, Barcelona, Spain
[2]ICREA (Institucio Catalana de Recerca i Estudis Avançats),08010 Barcelona, Spain
Contact: jmaringu11@alumnes.ub.edu
17.- Accuracy of the Topological Approach for Nanoalloys: Case Study of PtCu Nanoparticles
Lorena Vega[1], Francesc Viñes[1] and Konstantin. M. Neyman [1,2]
[1]Departament de Ciencia de Materials i Química Física & Institut de Química Teòrica i Computacional
Universitat de Barcelona, Martí i Franquès 1-11, 08028, Barcelona, Spain
[2]ICREA (Institucio Catalana de Recerca i Estudis Avançats),08010 Barcelona, Spain
Contact: vegalorena24@gmail.com