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Issue Date	Title	Author(s)
29-Mar-2023	Theoretical study of the mechanism of the hydrogen evolution reaction on the V2C MXene: Thermodynamic and kinetic aspects	López, Martí; Exner, Kai S.; Viñes Solana, Francesc; Illas i Riera, Francesc
7-Jun-2023	Theoretical modelling of the Hydrogen evolution reaction on MXenes: A critical review	Meng, Ling; Viñes Solana, Francesc; Illas i Riera, Francesc
7-Feb-2023	A computational map of the probe CO molecule adsorption and dissociation on transition metal low Miller indices surfaces	Vázquez Parga, David; Jurado, Anabel; Roldan, Alberto; Viñes Solana, Francesc
22-Mar-2023	Thermodynamic kinetic and dynamic aspects of biogas upgrading using nano-engineered grazynes	Viñes Solana, Francesc; Calzada Escrig, Adrià; Gamallo Belmonte, Pablo
1-Dec-2023	Electrostatic Gating of Phosphorene Polymorphs	Malayee, F.M.; Bagheri, R.; Nazari, Fariba; Illas i Riera, Francesc
28-Feb-2024	Constant-pH Simulations of a Coarse-Grained Model of Polyfunctional Weak Charged Biopolymers	Naranjo, Daniel; Blanco Andrés, Pablo M.; Garcés, Josep Lluís; Madurga Díez, Sergio; Mas i Pujadas, Francesc
1-Oct-2023	Temperature-Dependent Antiferromagnetic Exchange along 1D Linear Regular Chains of the Phthalonitrile Blatter Radical	Chrysochos,N.; Constantinides, C.P.; Leitus, G.M.; Kourtellaris, A.; Lawson, D.B.; Deumal i Solé, Mercè; Ribas Ariño, Jordi; Carvajal, M. Àngels; Zissimou, G.A.; Nicolaides, C.; Trypiniotis, T.; Koutentis, P.A.
1-Jan-2024	Cooperativity in Hydrogen-Bonded Macrocycles Derived from Nucleobases	Almacellas, David; van der Lubbe, Stephanie C. C.; Grosch, Alice A.; Tsagri, Iris; Fonseca Guerra, Célia; Poater i Teixidor, Jordi
1-Jan-2024	Multiple hydrogen-bonded dimers: Are only the frontier atoms relevant?	Nieuwland, Celine; Almacellas, David; Veldhuizen, Mac M.; de Azevedo Santos, Lucas; Poater i Teixidor, Jordi; Fonseca Guerra, Célia
1-Jan-2024	Non-Innocent π Linkers Affect Cooperativity in Hydrogen-Bonded Macrocycles	Almacellas, David; van der Lubbe, Stephanie C. C.; Grosch, Alice A.; Tsagri, Iris; Poater i Teixidor, Jordi; Fonseca Guerra, Célia
28-Dec-2023	Binding of cholesterol to the N-terminal domain of the NPC1L1 transporter: Analysis of the epimerization-related binding selectivity and loop mutations	Valdivia, Aitor; Luque Garriga, F. Xavier; Llabrés Prat, Salomé
5-May-2023	Reaction Mechanism of Glycoside Hydrolase Family 116 Utilizes Perpendicular Protonation	Pengthaisong, Salila; Piniello, Beatriz; Davies, Gideon J.; Rovira i Virgili, Carme; Ketudat Cairns, James R.
27-Feb-2023	Effect of terminations on the hydrogen evolution reaction mechanism on Ti3C2 MXene	Meng, Ling; Yan, Li-Kai; Viñes Solana, Francesc; Illas i Riera, Francesc
5-Jan-2023	Design of highly microporous activated carbons based on walnut shell biomass for H2 and CO2 storage	Serafin, Jarosław; Dziejarski, Bartosz; Cruz Junior, Orlando F.; Sreńscek-Nazzal, Joanna
1-Feb-2023	A critical review over the removal of paracetamol (acetaminophen) from synthetic waters and real wastewaters by direct, hybrid catalytic, and sequential ozonation processes	Peralta-Hernández, J.M.; Brillas, Enric
1-Jun-2022	The Role of Undercoordinated Sites on Zinc Electrodes for CO2 Reduction to CO	Kang, M.P.L.; Kolb, Manuel J.; Calle Vallejo, Federico; Yeo, B.S.
15-Apr-2022	Impact of Intrinsic Density Functional Theory Errors on the Predictive Power of Nitrogen Cycle Electrocatalysis Models	Urrego-Ortiz, Ricardo; Builes, Santiago; Calle Vallejo, Federico
13-May-2022	Gas-Phase Errors Affect DFT-Based Electrocatalysis Models of Oxygen Reduction to Hydrogen Peroxide	Almeida, Michell O.; Kolb, Manuel J.; Lanza, Marcos R. V; Illas i Riera, Francesc; Calle Vallejo, Federico
24-Jan-2022	Computer Simulation to Rationalize "Rational" Engineering of Glycoside Hydrolases and Glycosyltransferases	Coines, Joan; Cuxart, Irene; Teze, David; Rovira i Virgili, Carme
6-Apr-2022	Enzymatic Hydrolysis of Human Milk Oligosaccharides. The Molecular Mechanism of Bifidobacterium Bifidum Lacto-N-biosidase	Cuxart, Irene; Coines, Joan; Esquivias Bautista de Lisbona, Oriol; Faijes, Magda; Planas, Antoni; Biarnés, Xevi; Rovira i Virgili, Carme

Recent Submissions

Theoretical study of the mechanism of the hydrogen evolution reaction on the V2C MXene: Thermodynamic and kinetic aspects

Theoretical modelling of the Hydrogen evolution reaction on MXenes: A critical review

A computational map of the probe CO molecule adsorption and dissociation on transition metal low Miller indices surfaces

Thermodynamic kinetic and dynamic aspects of biogas upgrading using nano-engineered grazynes

Electrostatic Gating of Phosphorene Polymorphs