Articles publicats en revistes (Institut de Química Teòrica i Computacional (IQTCUB)) Collection home page

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Collection's Items (Sorted by Submit Date in Descending order): 1 to 20 of 184
Issue DateTitleAuthor(s)
4-Oct-2024Determining the chemical ordering in nanoalloys by considering atomic coordination typesFarris, Riccardo; Neyman, Konstantin M.; Bruix Fusté, Albert
5-Dec-2024Mechanochemistry of degree two.Quapp, Wolfgang; Bofill i Villà, Josep M.
31-May-2025Revisiting the structure and properties of mid-valent monopentamethylcyclopentadienylchromium complexesCalvo-Molina, Adrián; Jover Modrego, Jesús; Pérez-Redondo, Adrián; Yélamos, Carlos
6-Jun-2025Bioengineering fascicle-like skeletal muscle bioactuators via pluronic-assisted co-axial 3D bioprinting (PACA-3D)Fuentes Llanos, Judith; Mestre Castillo, Rafael; Guix Noguera, Maria; Esporrín Ubieto, David; Ghailan Tribak, Ibtissam; Ruiz González, Noelia; Patiño Padial, Tania; Sánchez Ordóñez, Samuel
1-Dec-2024Exploring nickel-catalyzed organochalcogen synthesis via cross-coupling of benzonitrile and alkyl chalcogenols with computational toolsGómez-Mudarra, Francisco A.; Aullón López, Gabriel; Jover Modrego, Jesús
17-May-2024Enhancing Intramolecular Ferromagnetic Coupling in Tetrathiafulvalene-Nitronyl Nitroxide-Based Compounds through Spin Polarization MechanismFranquesa-Viñas, Pau; Ribas Ariño, Jordi; Santiago, Raul; Deumal i Solé, Mercè
25-Dec-2023Tailored Design of a Water-Based Nanoreactor Technology for Producing Processable Sub-40 nm 3D COFNanoparticles at Atmospheric ConditionsLlauradó Capdevila, Gemma; Veciana, Andrea; Guarducci, Maria Aurora; Mayoral, Alvaro; Pons, Ramon; Hertle, Lukas; Ye, Hao; Mao, Minmin; Sevim, Semih; Rodríguez-San-Miguel, David; Sorrenti, Alessandro; Jang, Bumjin; Wang, Zuobin; Chen, Xiang-Zhong; Nelson, Bradley J.; Matheu Montserrat, Roc; Franco, Carlos; Pané, Salvador; Puigmartí-Luis, Josep
1-Dec-2023“On-The-Fly” Synthesis of Self-Supported LDH Hollow Structures Through Controlled Microfluidic Reaction-Diffusion ConditionsMattera, Michelle; Sorrenti, Alessandro; Gregorio Perpiñá, Lídia de; Oestreicher, Víctor; Sevim, Semih; Arteaga Barriel, Oriol; Chen, Xiang-Zhong; Pané, Salvador; Abellán, Gonzalo; Puigmartí-Luis, Josep
21-Feb-2024On-surface magnetocaloric effect for a Van der Waals Gd(III) 2D MOF grown on SiHill, Stephen; Kumar, Subodh; Gabarró Riera, Guillem; Arauzo, Ana; Hrubý, Jakub; Bogani, Lapo; Rubio-Zuazo, Juan; Jover Modrego, Jesús; Bartolomé, Elena; Sañudo Zotes, Eva Carolina
29-Mar-2023Theoretical study of the mechanism of the hydrogen evolution reaction on the V2C MXene: Thermodynamic and kinetic aspectsLópez, Martí; Exner, Kai S.; Viñes Solana, Francesc; Illas i Riera, Francesc
7-Jun-2023Theoretical modelling of the Hydrogen evolution reaction on MXenes: A critical reviewMeng, Ling; Viñes Solana, Francesc; Illas i Riera, Francesc
7-Feb-2023A computational map of the probe CO molecule adsorption and dissociation on transition metal low Miller indices surfacesVázquez Parga, David; Jurado, Anabel; Roldan, Alberto; Viñes Solana, Francesc
22-Mar-2023Thermodynamic kinetic and dynamic aspects of biogas upgrading using nano-engineered grazynesViñes Solana, Francesc; Calzada Escrig, Adrià; Gamallo Belmonte, Pablo
1-Dec-2023Electrostatic Gating of Phosphorene PolymorphsMalayee, F.M.; Bagheri, R.; Nazari, Fariba; Illas i Riera, Francesc
28-Feb-2024Constant-pH Simulations of a Coarse-Grained Model of Polyfunctional Weak Charged BiopolymersNaranjo, Daniel; Blanco Andrés, Pablo M.; Garcés, Josep Lluís; Madurga Díez, Sergio; Mas i Pujadas, Francesc
1-Oct-2023Temperature-Dependent Antiferromagnetic Exchange along 1D Linear Regular Chains of the Phthalonitrile Blatter RadicalChrysochos,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-2024Cooperativity in Hydrogen-Bonded Macrocycles Derived from NucleobasesAlmacellas, David; van der Lubbe, Stephanie C. C.; Grosch, Alice A.; Tsagri, Iris; Fonseca Guerra, Célia; Poater i Teixidor, Jordi
1-Jan-2024Multiple 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-2024Non-Innocent π Linkers Affect Cooperativity in Hydrogen-Bonded MacrocyclesAlmacellas, David; van der Lubbe, Stephanie C. C.; Grosch, Alice A.; Tsagri, Iris; Poater i Teixidor, Jordi; Fonseca Guerra, Célia
28-Dec-2023Binding of cholesterol to the N-terminal domain of the NPC1L1 transporter: Analysis of the epimerization-related binding selectivity and loop mutationsValdivia, Aitor; Luque Garriga, F. Xavier; Llabrés Prat, Salomé
Collection's Items (Sorted by Submit Date in Descending order): 1 to 20 of 184