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Spectroscopic fingerprint of electronic excitations in nanoporous frameworks and transition metal complexes
(2023) -
Unraveling phase transformations and reactivity in functional nanostructured materials using computational vibrational spectroscopy
(2023) -
- PhD Thesis
- open access
Synthesis and application of covalent triazine frameworks in heterogeneous catalysis
(2023) -
Towards state-of-the-art molecular simulations for an accurate modeling of intricate zeolite-catalyzed reactions
(2023) -
Development of porous organic polymers as heterogeneous photocatalysts
(2023) -
In-depth computational characterization of the structure and dynamics in covalent organic frameworks
(2023) -
A multiscale modeling approach to understand reactivity and interactions in complex molecular environments with applications in polymer chemistry
(2022) -
Non-food applications of anthocyanins extracted from agro-food residues : a combined experimental and theoretical study
(2021) -
- PhD Thesis
- open access
Orthogonal electronic structure engineering in nanoporous frameworks
(2020) -
A fundamental understanding of alkene adsorption and cracking in acid zeolite catalysts through advanced molecular simulations
(2020) -
Understanding noncovalent interactions in force fields through quantum mechanics : application to gas adsorption in metal-organic frameworks
(2019) -
Efficient and accurate construction of free energy profiles for flexible metal-organic frameworks through enhanced sampling molecular dynamics simulations
(2019) -
Towards a molecular level understanding of active sites for catalysis and the interactions with solvents in zirconium based metal-organic frameworks at operating conditions
(2019) -
Operando first principle simulations of important chemical transformations over zeolites within the methanol-to-olefin process
(2019) -
Advanced molecular simulations to computationally model phase stability and thermal properties of metal-organic frameworks
(2019) -
Derivation and application of a reliable procedure to computationally model the mechanical stability of rigid and flexible metal-organic frameworks
(2018) -
- PhD Thesis
- open access
Advanced molecular simulations to study defects and nature of active sites in Zirconium based metal-organic frameworks for catalysis
(2018) -
- PhD Thesis
- open access
Understanding photocatalytic activity of MOFs : a combined experimental and theoretical study
(2018) -
Modeling the reactivity and selectivity of chemical reactions with advanced molecular modeling methods
(2017) -
Unraveling reaction mechanisms of chemical reactions in solvents using advanced molecular modeling tools
(2017) -
Stability and ion-exchange properties of zeolites in hyper-alkaline media
(2016) -
- PhD Thesis
- open access
Experimental and computational study of the pH-sensitive properties of organic dye molecules
(2016) -
Advanced molecular simulations of reaction mechanisms and complex reaction environments in the methanol to olefins process
(2015) -
Design of metal organic frameworks for the catalytic production of fine chemicals: a combined experimental and computational investigation
(2015) -
Insights in the behaviour of metal-organic frameworks through molecular modeling : from force field derivation to thermodynamic analysis
(2015) -
Advanced molecular models for the design of entropy-driven processes and tailored nanomaterials to reduce CO2 and NOx emissions
(2015) -
Density functional theory as a tool to get more out of experimental data: case-studies for Al-Zn-O and for the interaction between Po and Pb-Bi-eutectic
(2014) -
Development of theoretical tools to accurately determine spectroscopic properties using advanced electronic structure methods
(2014) -
Ab initio screening of suitable tungsten alloys as first-wall material in nuclear fusion reactors
(2014) -
Molecular-level understanding of adsorption and zeolite-catalyzed reactions in the methanol-to-olefins process
(2014) -
Molecular dynamics simulations as a tool for understanding zeolite nanogrowth and liquid structure
(2013) -
Bridging the gap between experiment and theory with first-principles chemical kinetics: unraveling reaction pathways within metal-organic frameworks and zeolites
(2012) -
- PhD Thesis
- open access
A computational approach to the free radical polymerization of acrylates and methacrylates
(2010) -
Solvent effects in chemical, biochemical and polymerization reactions, studied with static and dynamic molecular modeling techniques
(2010) -
Combination of experimental and computational chemistry in the synthesis of new azahetrocycles
(2009) -
- PhD Thesis
- open access
Molecular Modeling of the Synthesis of Zeolites and Related Nanoporous Materials
(2009) -
Theoretical insights into the propagation kinetics and defect formation of free radical polymerization
(2007) -
- PhD Thesis
- open access
Assessment of Reactivity Descriptors for the Study of Chemical Reactions
(2007) -
- PhD Thesis
- open access
Unraveling the Reaction Mechanism of Industrial Processes in Zeolite Catalysis: a Quantum Chemical Approach
(2007) -
Influence of low vibrational modes on molecular partition functions and derived quantities from first principles
(2006)