Núria López
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Spanish chemist and academic researcher
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Chemistry
Núria López's Degrees
- Bachelors Chemistry University of Barcelona
- Masters Chemistry University of Barcelona
- PhD Chemistry Autonomous University of Madrid
Why Is Núria López Influential?
(Suggest an Edit or Addition)According to Wikipedia, Núria López is a Spanish chemist who is Professor of Chemistry at the Institute of Chemical Research of Catalonia . She was awarded the Spanish Royal Society of Chemistry Prize for Excellence in 2015.
Núria López's Published Works
Number of citations in a given year to any of this author's works
Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author
Published Works
- On the origin of the catalytic activity of gold nanoparticles for low-temperature CO oxidation (2004) (1021)
- Oxygen vacancies as active sites for water dissociation on rutile TiO(2)(110). (2001) (755)
- A stable single-site palladium catalyst for hydrogenations. (2015) (653)
- Catalytic CO oxidation by a gold nanoparticle: a density functional study. (2002) (613)
- A heterogeneous single-atom palladium catalyst surpassing homogeneous systems for Suzuki coupling (2018) (361)
- CO oxidation on rutile-supported au nanoparticles. (2005) (331)
- Managing the Computational Chemistry Big Data Problem: The ioChem-BD Platform (2015) (312)
- Bonding of gold nanoclusters to oxygen vacancies on rutile TiO2(110). (2003) (303)
- Direct magnetic enhancement of electrocatalytic water oxidation in alkaline media (2019) (268)
- Stabilization of Single Metal Atoms on Graphitic Carbon Nitride (2017) (226)
- The adhesion and shape of nanosized Au particles in a Au/TiO2 catalyst (2004) (208)
- Advances in the Design of Nanostructured Catalysts for Selective Hydrogenation (2016) (202)
- Atomic-scale engineering of indium oxide promotion by palladium for methanol production via CO2 hydrogenation (2019) (192)
- Dynamic charge and oxidation state of Pt/CeO2 single-atom catalysts (2019) (182)
- Absence of CO2 electroreduction on copper, gold and silver electrodes without metal cations in solution (2021) (174)
- Interplay between carbon monoxide, hydrides, and carbides in selective alkyne hydrogenation on palladium (2010) (172)
- CO oxidation on gold nanoparticles: Theoretical studies (2005) (170)
- Strategies to break linear scaling relationships (2019) (170)
- Nanoparticle shapes by using Wulff constructions and first-principles calculations (2015) (158)
- Performance, structure, and mechanism of CeO2 in HCl oxidation to Cl2 (2012) (157)
- Mechanism and microkinetics of methanol synthesis via CO2 hydrogenation on indium oxide (2018) (152)
- Origin of the superior hydrogenation selectivity of gold nanoparticles in alkyne + alkene mixtures: Triple- versus double-bond activation (2007) (151)
- Mechanism of HCl oxidation (Deacon process) over RuO2 (2008) (149)
- First principles analysis of the stability and diffusion of oxygen vacancies in metal oxides. (2004) (147)
- Ternary Ni–Co–P nanoparticles as noble-metal-free catalysts to boost the hydrolytic dehydrogenation of ammonia-borane (2017) (144)
- Partial hydrogenation of propyne over copper-based catalysts and comparison with nickel-based analogues (2010) (144)
- Homolytic Products from Heterolytic Paths in H2 Dissociation on Metal Oxides: The Example of CeO2 (2014) (144)
- Promoters in the hydrogenation of alkynes in mixtures: insights from density functional theory. (2012) (142)
- Selective ensembles in supported palladium sulfide nanoparticles for alkyne semi-hydrogenation (2018) (138)
- Theoretical description of the role of halides, silver, and surfactants on the structure of gold nanorods. (2014) (133)
- First-principles calculations of the atomic and electronic structure of F centers in the bulk and on the (001) surface of SrTiO3 (2006) (132)
- Low-basicity oxygen atoms: a key in the search for propylene epoxidation catalysts. (2007) (130)
- From the Lindlar catalyst to supported ligand-modified palladium nanoparticles: selectivity patterns and accessibility constraints in the continuous-flow three-phase hydrogenation of acetylenic compounds. (2014) (130)
- Au@Ag Nanoparticles: Halides Stabilize {100} Facets (2013) (126)
- Ab Initio Modeling of the Metal−Support Interface: The Interaction of Ni, Pd, and Pt on MgO(100) (1998) (124)
- A density functional theory study of the ‘mythic’ Lindlar hydrogenation catalyst (2011) (124)
- Performance of DFT+U Approaches in the Study of Catalytic Materials (2016) (119)
- Adhesion energy of Cu atoms on the MgO(001) surface (1999) (116)
- Molecular understanding of alkyne hydrogenation for the design of selective catalysts. (2010) (115)
- Dynamic DMF Binding in MOF-5 Enables the Formation of Metastable Cobalt-Substituted MOF-5 Analogues (2015) (106)
- Theoretical study of the Au/TiO2(110) interface (2002) (105)
- Why copper is intrinsically more selective than silver in alkene epoxidation: ethylene oxidation on Cu(111) versus Ag(111). (2005) (105)
- Volcano Trend in Electrocatalytic CO2 Reduction Activity over Atomically Dispersed Metal Sites on Nitrogen-Doped Carbon (2019) (104)
- Single-atom heterogeneous catalysts based on distinct carbon nitride scaffolds (2018) (104)
- An integrated approach to Deacon chemistry on RuO2-based catalysts (2012) (100)
- Selective homogeneous and heterogeneous gold catalysis with alkynes and alkenes: similar behavior, different origin. (2008) (98)
- Reactivity descriptors for ceria in catalysis (2016) (93)
- Synergetic effects in CO adsorption on Cu-Pd(111) alloys (2001) (92)
- Promoted Ceria: A Structural, Catalytic, and Computational Study (2013) (90)
- Adsorption of Cu, Pd, and Cs Atoms on Regular and Defect Sites of the SiO2Surface (1999) (85)
- Cobalt Hexacyanoferrate on BiVO4 Photoanodes for Robust Water Splitting (2017) (85)
- Design of Single Gold Atoms on Nitrogen-Doped Carbon for Molecular Recognition in Alkyne Semi-Hydrogenation. (2018) (85)
- Unraveling the structure sensitivity in methanol conversion on CeO2: A DFT+U study (2015) (84)
- Nanostructuring unlocks high performance of platinum single-atom catalysts for stable vinyl chloride production (2020) (83)
- Gold–Ligand-Catalyzed Selective Hydrogenation of Alkynes into cis-Alkenes via H2 Heterolytic Activation by Frustrated Lewis Pairs (2017) (83)
- Hybrid Palladium Nanoparticles for Direct Hydrogen Peroxide Synthesis: The Key Role of the Ligand. (2017) (81)
- When Langmuir is too simple: H2 dissociation on Pd(111) at high coverage. (2004) (78)
- Structure and Reactivity of Supported Hybrid Platinum Nanoparticles for the Flow Hydrogenation of Functionalized Nitroaromatics (2015) (77)
- Silver Nanoparticles for Olefin Production: New Insights into the Mechanistic Description of Propyne Hydrogenation (2013) (77)
- Accessing Frustrated Lewis Pair Chemistry through Robust Gold@N-Doped Carbon for Selective Hydrogenation of Alkynes (2018) (72)
- Adsorption-induced restructuring of gold nanochains (2002) (72)
- Volcano-like Behavior of Au-Pd Core-shell Nanoparticles in the Selective Oxidation of Alcohols (2014) (72)
- Interaction of CO and NO with PdCu(111) Surfaces (1998) (72)
- In situ surface coverage analysis of RuO2-catalysed HCl oxidation reveals the entropic origin of compensation in heterogeneous catalysis. (2012) (71)
- Density Functional Theory Comparison of Methanol Decomposition and Reverse Reactions on Metal Surfaces (2015) (68)
- Revealing the CO Coverage-Driven C–C Coupling Mechanism for Electrochemical CO2 Reduction on Cu2O Nanocubes via Operando Raman Spectroscopy (2021) (68)
- A Database of the Structural and Electronic Properties of Prussian Blue, Prussian White, and Berlin Green Compounds through Density Functional Theory. (2016) (67)
- Atom-by-Atom Resolution of Structure-Function Relations over Low-Nuclearity Metal Catalysts. (2019) (66)
- Entropic contributions enhance polarity compensation for CeO2(100) surfaces. (2017) (66)
- H2Cracking at SiO2Defect Centers (2000) (64)
- Semihydrogenation of Acetylene on Indium Oxide: Proposed Single-Ensemble Catalysis. (2017) (64)
- On the mechanism behind the instability of isoreticular metal-organic frameworks (IRMOFs) in humid environments. (2012) (61)
- Statistical learning goes beyond the d-band model providing the thermochemistry of adsorbates on transition metals (2019) (59)
- Solvent-dependent cation exchange in metal-organic frameworks. (2014) (58)
- Tailoring the framework composition of carbon nitride to improve the catalytic efficiency of the stabilised palladium atoms (2017) (56)
- Multigrid-Based Methodology for Implicit Solvation Models in Periodic DFT. (2016) (56)
- The Role of Fe Species on NiOOH in Oxygen Evolution Reactions (2020) (55)
- Adsorption energy and spin state of first-row transition metals adsorbed on MgO(100) (2003) (55)
- Bulk and surface oxygen vacancy formation and diffusion in single crystals, ultrathin films, and metal grown oxide structures. (2006) (55)
- Diversity at the Water–Metal Interface: Metal, Water Thickness, and Confinement Effects (2016) (55)
- Dynamic ion pairs in the adsorption of isolated water molecules on alkaline-earth oxide (001) surfaces. (2008) (54)
- Boosting Photoelectrochemical Water Oxidation of Hematite in Acidic Electrolytes by Surface State Modification (2019) (53)
- DFT Study on the Complex Reaction Networks in the Conversion of Ethylene to Ethylidyne on Flat and Stepped Pd (2009) (51)
- Unraveling Charge Transfer in CoFe Prussian Blue Modified BiVO4 Photoanodes (2018) (51)
- Interaction Mechanisms of Ammonia and Tin Oxide: A Combined Analysis Using Single Nanowire Devices and DFT Calculations (2013) (51)
- Concerted Chemoselective Hydrogenation of Acrolein on Secondary Phosphine Oxide Decorated Gold Nanoparticles (2017) (50)
- Understanding and Tuning the Intrinsic Hydrophobicity of Rare-Earth Oxides: A DFT+U Study. (2016) (49)
- Permanent alkene selectivity enhancement in copper-catalyzed propyne hydrogenation by temporary CO supply (2011) (48)
- Early stages in the degradation of metal-organic frameworks in liquid water from first-principles molecular dynamics. (2012) (47)
- Origin of the Selective Electroreduction of Carbon Dioxide to Formate by Chalcogen Modified Copper (2018) (46)
- On the properties of binary rutile MO2 compounds, M = Ir, Ru, Sn, and Ti: a DFT study. (2013) (46)
- The Role of Cation Acidity on the Competition between Hydrogen Evolution and CO2 Reduction on Gold Electrodes (2021) (44)
- Active and Selective Ensembles in Oxide-Derived Copper Catalysts for CO2 Reduction (2020) (44)
- Solvation Effects on Methanol Decomposition on Pd(111), Pt(111), and Ru(0001) (2017) (44)
- Interfacial acidity in ligand-modified ruthenium nanoparticles boosts the hydrogenation of levulinic acid to gamma-valerolactone (2017) (43)
- Nanostructure of nickel-promoted indium oxide catalysts drives selectivity in CO2 hydrogenation (2021) (43)
- Understanding CeO2 as a Deacon catalyst by probe molecule adsorption and in situ infrared characterisations. (2013) (43)
- Costless Derivation of Dispersion Coefficients for Metal Surfaces. (2014) (42)
- Electrochemical Reduction of Carbon Dioxide to 1‐Butanol on Oxide‐Derived Copper (2020) (42)
- The competition between chemical bonding and magnetism in the adsorption of atomic Ni on MgO(100) (2001) (41)
- Controlling the speciation and reactivity of carbon-supported gold nanostructures for catalysed acetylene hydrochlorination† †Electronic supplementary information (ESI) available: Experimental section, additional computational details, TAP experiments, microscopy images and videos, and catalytic dat (2018) (41)
- Study of the Heterometallic Bond Nature in PdCu(111) Surfaces (1998) (41)
- Unique Reaction Path in Heterogeneous Catalysis: The Concerted Semi-Hydrogenation of Propyne to Propene on CeO2 (2014) (41)
- Discriminating Reasons for Selectivity Enhancement of CO in Alkyne Hydrogenation on Palladium (2008) (39)
- Ab initio cluster model approach to the chemisorption of NH3 on Pt(111) (1999) (39)
- Microkinetics of alcohol reforming for H2 production from a FAIR density functional theory database (2018) (39)
- On the Adsorption of Formaldehyde and Methanol on a Water-Covered Pt(111): a DFT-D Study (2012) (39)
- HCl Oxidation on IrO2-Based Catalysts: From Fundamentals to Scale-Up (2013) (38)
- The extent of relaxation of the α-Al2O3 (0001) surface and the reliability of empirical potentials (2000) (37)
- Template effects in vinyl acetate synthesis on PdAu surface alloys: a density functional theory study. (2008) (37)
- State-of-the-art and challenges in theoretical simulations of heterogeneous catalysis at the microscopic level (2012) (36)
- One Oxygen Vacancy, Two Charge States: Characterization of Reduced α-MoO3(010) through Theoretical Methods. (2018) (36)
- Gas reactions under intrapore condensation regime within tailored metal–organic framework catalysts (2019) (36)
- A theoretical study of coverage effects for ethylene epoxidation on Cu(111) under low oxygen pressure (2006) (36)
- Hydrogen Evolution Reaction-From Single Crystal to Single Atom Catalysts (2020) (35)
- Site-selectively grown SnO2 NWs networks on micromembranes for efficient ammonia sensing in humid conditions (2016) (34)
- The role of computational results databases in accelerating the discovery of catalysts (2018) (34)
- The virtue of defects: stable bromine production by catalytic oxidation of hydrogen bromide on titanium oxide. (2014) (34)
- Quantitative analysis of CO-humidity gas mixtures with self-heated nanowires operated in pulsed mode (2010) (33)
- Ligand ordering determines the catalytic response of hybrid palladium nanoparticles in hydrogenation (2016) (32)
- Level Alignment as Descriptor for Semiconductor/Catalyst Systems in Water Splitting: The Case of Hematite/Cobalt Hexacyanoferrate Photoanodes. (2017) (31)
- Evidence of radical chemistry in catalytic methane oxybromination (2018) (30)
- Shape control in concave metal nanoparticles by etching. (2017) (30)
- Similarities and differences in the Hartree–Fock and density-functional description of the chemisorption bond (1999) (30)
- Hybrid quantum-mechanical and molecular mechanics study of Cu atoms deposition on SiO2 surface defects (1998) (29)
- The Active Molybdenum Oxide Phase in the Methanol Oxidation to Formaldehyde (Formox Process): A DFT Study. (2015) (28)
- First-principles study of the optical transitions ofFcenters in the bulk and on the (0001) surface ofα−Al2O3 (2005) (28)
- NH3 sensing with self-assembled ZnO-nanowire μHP sensors in isothermal and temperature-pulsed mode (2016) (28)
- Electronic Effects in the Activation of Supported Metal Clusters: Density Functional Theory Study of H2 Dissociation on Cu/SiO2 (1999) (28)
- MgO/Ag (001) interface structure and STM images from first principles (2004) (28)
- Descriptor Analysis in Methanol Conversion on Doped CeO2(111): Guidelines for Selectivity Tuning (2015) (28)
- Emergence of Potential-Controlled Cu-Nanocuboids and Graphene-Covered Cu-Nanocuboids under Operando CO2 Electroreduction. (2021) (28)
- The Interplay between Homogeneous and Heterogeneous Phases of PdAu Catalysts for the Oxidation of Alcohols (2016) (27)
- Bidimensional versus tridimensional oxygen vacancy diffusion in SnO(2-x) under different gas environments. (2010) (27)
- Computationally Probing the Performance of Hybrid, Heterogeneous, and Homogeneous Iridium‐Based Catalysts for Water Oxidation (2016) (27)
- Selective Electrochemical Nitrogen Reduction Driven by Hydrogen Bond Interactions at Metal-Ionic Liquid Interfaces. (2019) (27)
- Interaction of H2 with strained rings at the silica surface from ab initio calculations (2000) (26)
- Temperature and pressure effects in CO titration of ensembles in PdAu(111) alloys using first principles (2010) (26)
- The Versatile Nature of Oxygen Vacancies Inbismuth Vanadate Bulk and (001) Surface. (2019) (25)
- Au/Pb Interface Allows the Methane Formation Pathway in Carbon Dioxide Electroreduction (2020) (25)
- Controlling the spin of metal atoms adsorbed on oxide surfaces: Ni on regular and defective sites of the MgO(001) surface (2002) (25)
- Glycerol oxidehydration to pyruvaldehyde over silver-based catalysts for improved lactic acid production (2016) (25)
- On the convergence of isolated neutral oxygen vacancy and divacancy properties in metal oxides using supercell models. (2005) (24)
- How ligands improve the hydrothermal stability and affect the adsorption in the IRMOF family. (2013) (24)
- NH3 Oxidation on Oxygen-Precovered Au(111): A Density Functional Theory Study on Selectivity (2008) (24)
- Comparative single atom heterogeneous catalysts (SAHCs) on different platforms: a theoretical approach (2017) (24)
- First principles simulations of F centers in cubic SrTiO3 (2005) (23)
- Structure, Activity, and Deactivation Mechanisms in Double Metal Cyanide Catalysts for the Production of Polyols (2015) (23)
- Facet-dependent electrocatalytic water splitting reaction on CeO2: A DFT + U study (2020) (23)
- The role of long-lived oxygen precursors on AuM alloys (M = Ni, Pd, Pt) in CO oxidation. (2011) (22)
- Halogen-Dependent Surface Confinement Governs Selective Alkane Functionalization to Olefins. (2019) (22)
- Determining Structure‐Activity Relationships in Oxide Derived CuSn Catalysts During CO2 Electroreduction Using X‐Ray Spectroscopy (2021) (22)
- Strategies to Simultaneously Enhance the Hydrostability and the Alcohol–Water Separation Behavior of Cu-BTC (2013) (22)
- Carrier Induced Modification of Palladium Nanoparticles on Porous Boron Nitride for Alkyne Semi-Hydrogenation. (2020) (22)
- A More Accurate Kinetic Monte Carlo Approach to a Monodimensional Surface Reaction: The Interaction of Oxygen with the RuO2(110) Surface (2014) (21)
- Collective Descriptors for the Adsorption of Sugar Alcohols on Pt and Pd(111) (2014) (21)
- Atomically Thin Metal Films on Foreign Substrates: From Lattice Mismatch to Electrocatalytic Activity (2019) (21)
- When the Solvent Locks the Cage: Theoretical Insight into the Transmetalation of MOF‑5 Lattices and Its Kinetic Limitations (2015) (21)
- Pressure and Materials Effects on the Selectivity of RuO2 in NH3 Oxidation (2010) (20)
- Mechanistic Switch between Oxidative (Andrussow) and Nonoxidative (Degussa) Formation of HCN on Pt(111) by Density Functional Theory (2011) (20)
- Chirality, Rigidity, and Conjugation: A First-Principles Study of the Key Molecular Aspects of Lignin Depolymerization on Ni-Based Catalysts (2018) (20)
- Catalyst and Process Design for the Continuous Manufacture of Rare Sugar Alcohols by Epimerization-Hydrogenation of Aldoses. (2016) (19)
- Ensemble Design in Nickel Phosphide Catalysts for Alkyne Semi‐Hydrogenation (2018) (19)
- Non-redox doping boosts oxygen evolution electrocatalysis on hematite† (2020) (18)
- How Theoretical Simulations Can Address the Structure and Activity of Nanoparticles (2013) (18)
- Reaction mechanisms at the homogeneous–heterogeneous frontier: insights from first-principles studies on ligand-decorated metal nanoparticles (2019) (18)
- Rules for selectivity in oxidation processes on RuO2(110). (2010) (18)
- Long-chain hydrocarbons by CO2 electroreduction using polarized nickel catalysts (2022) (17)
- Molecular Understanding of Enyne Hydrogenation over Palladium and Copper Catalysts (2012) (17)
- Quasi-degenerate states and their dynamics in oxygen deficient reducible metal oxides. (2020) (17)
- A Density Functional Theory study on gold cyanide interactions: The fundamentals of ore cleaning (2010) (17)
- Mechanism of Ethylene Oxychlorination on Ceria (2018) (17)
- Flame Spray Pyrolysis as a Synthesis Platform to Assess Metal Promotion in In2O3‐Catalyzed CO2 Hydrogenation (2022) (17)
- A unified study for water adsorption on metals: meaningful models from structural motifs. (2014) (16)
- Priority Communication On the origin of the catalytic activity of gold nanoparticles for low-temperature CO oxidation (2004) (16)
- Cu atoms and clusters on regular and defect sites of the SiO2 surface. Electronic structure and properties from first principle calculations (1999) (16)
- Creating Cavities at Palladium–Phosphine Interfaces for Enhanced Selectivity in Heterogeneous Biomass Conversion (2018) (15)
- Surface Refaceting Mechanism on Cubic Ceria. (2020) (14)
- Assessment and Modeling of NH3-SnO2 Interactions using Individual Nanowires☆ (2012) (14)
- Mechanically Constrained Catalytic Mn(CO)3Br Single Sites in a Two-Dimensional Covalent Organic Framework for CO2 Electroreduction in H2O (2021) (14)
- Anchoring of single-platinum-adatoms on cyanographene: Experiment and theory (2020) (14)
- Theoretical modeling of photon- and electron-stimulated Na and K desorption from SiO2 (2004) (14)
- Lattice mismatch as the descriptor of segregation, stability and reactivity of supported thin catalyst films. (2017) (14)
- Theoretical Study of NH3 Chemisorption on Pt(111) (1998) (14)
- Performance of Metal-Catalyzed Hydrodebromination of Dibromomethane Analyzed by Descriptors Derived from Statistical Learning (2020) (13)
- Modeling Operando Electrochemical CO2 Reduction. (2022) (13)
- A Coupled Density Functional Theory–Microkinetic Modeling for the Hydrodeoxygenation of Glycerol to Propylene on MoO3 (2018) (13)
- Performance descriptors of nanostructured metal catalysts for acetylene hydrochlorination (2022) (13)
- Chirality Transfer in Gold Nanoparticles by l-Cysteine Amino Acid: A First-Principles Study (2019) (13)
- Stability and Redispersion of Ni Nanoparticles Supported on N-Doped Carbons for the CO2 Electrochemical Reduction (2020) (13)
- Understanding the Catalytic Selectivity of Cobalt Hexacyanoferrate toward Oxygen Evolution in Seawater Electrolysis (2021) (12)
- Vinyl acetate synthesis on homogeneous and heterogeneous Pd-based catalysts: a theoretical analysis on the reaction mechanisms. (2009) (12)
- Electrochemical Effects at Surfactant–Platinum Nanoparticle Interfaces Boost Catalytic Performance (2017) (12)
- Computational Exploration of NO Single-Site Disproportionation on Fe-MOF-5 (2019) (12)
- Effect of the basicity of the support on the properties of deposited metal atoms (2001) (12)
- Highly Stable and Reactive Platinum Single Atoms on Oxygen Plasma‐Functionalized CeO2 Surfaces: Nanostructuring and Peroxo Effects (2022) (12)
- Activation of Copper Species on Carbon Nitride for Enhanced Activity in the Arylation of Amines (2020) (12)
- Interplay between surface chemistry and performance of rutile-type catalysts for halogen production † EDGE ARTICLE (2016) (11)
- Mechanistic Insights into the Ceria-Catalyzed Synthesis of Carbamates as Polyurethane Precursors (2019) (11)
- Design of Single Gold Atoms on Nitrogen-Doped Carbon for Molecular Recognition in Alkyne Semi-Hydrogenation (2018) (11)
- Adsorption of small mono- and poly-alcohols on rutile TiO2: a density functional theory study. (2014) (10)
- Influence of Oxygen Vacancies and Surface Facets on Water Oxidation Selectivity toward Oxygen or Hydrogen Peroxide with BiVO4 (2021) (10)
- Enhancing electrostatic interactions to activate polar molecules: ammonia borane methanolysis on a Cu/Co(OH)2 nanohybrid (2019) (9)
- Mechanism of ethylene oxychlorination over ruthenium oxide (2017) (9)
- Ab initio theory of magnetic interactions at surfaces (2004) (9)
- Automated Image Analysis for Single-Atom Detection in Catalytic Materials by Transmission Electron Microscopy. (2022) (9)
- Expanding and Reducing Complexity in Materials Science Models with Relevance in Catalysis and Energy (2014) (9)
- Initial Stages in the Formation of Nickel Phosphides. (2017) (9)
- A mechanism for the selective epimerization of the glucose mannose pair by Mo-based compounds: towards catalyst optimization (2017) (9)
- Mechanistic origin of the diverging selectivity patterns in catalyzed ethane and ethene oxychlorination (2019) (8)
- Elucidating the structure-dependent selectivity of CuZn towards methane and ethanol in CO2 electroreduction using tailored Cu/ZnO precatalysts (2021) (8)
- Spectroscopic Evidence of Hyponitrite Radical Intermediate in NO Disproportionation at a MOF-Supported Mononuclear Copper Site. (2021) (8)
- Cerium Oxides without U: The Role of Many-Electron Correlation (2021) (8)
- Precursor Nuclearity and Ligand Effects in Atomically‐Dispersed Heterogeneous Iron Catalysts for Alkyne Semi‐Hydrogenation (2021) (8)
- Effect of the Madelung potential in the structure and bonding of metal-oxide systems: Cu on MgO(100) (1997) (8)
- Mechanistic analysis of direct N2O decomposition and reduction with H2 or NH3 over RuO2 (2011) (7)
- Shape Control in Gold Nanoparticles by N-Containing Ligands: Insights from Density Functional Theory and Wulff Constructions (2018) (7)
- Activity differences of rutile and anatase TiO2 polymorphs in catalytic HBr oxidation (2020) (6)
- Turning chemistry into information for heterogeneous catalysis (2020) (6)
- Water electrolysis (2022) (6)
- Adsorbate-Induced Oxygen Vacancy Mobility in Ultrathin Oxide Films (2013) (6)
- Chiral Seeded Growth of Gold Nanorods Into Fourfold Twisted Nanoparticles with Plasmonic Optical Activity (2022) (5)
- Cover Picture: A Stable Single‐Site Palladium Catalyst for Hydrogenations (Angew. Chem. Int. Ed. 38/2015) (2015) (5)
- Catalytic Synergies in Bimetallic RuPt Single–Atom Catalysts via Speciation Control (2022) (5)
- Push-pull electronic effects in surface active sites enhance electrocatalytic oxygen evolution on transition metal oxides. (2021) (5)
- Molecular conformation in organic films from quantum chemistry ab initio calculations and second harmonic spectroscopy (2012) (5)
- Structure and Bonding in Metal−Oxide Systems: The CuMgO and CuCaO Molecular Systems (1996) (5)
- Dimensionality reduction of complex reaction networks in heterogeneous catalysis: From linear‐scaling relationships to statistical learning techniques (2021) (5)
- Structure Sensitivity of Nitrogen–Doped Carbon–Supported Metal Catalysts in Dihalomethane Hydrodehalogenation (2021) (4)
- Revealing the Activity of Co3Mo3N and Co3Mo3N0.5 as Electrocatalysts for the Hydrogen Evolution Reaction (2022) (4)
- Free Energy Assessment of Water Structures and Their Dissociation on Ru(0001) (2015) (4)
- Catalytic properties of model supported nanoparticles. (2020) (4)
- Elucidation of Metal Local Environments in Single-Atom Catalysts Based on Carbon Nitrides. (2022) (4)
- Heterogeneous Catalysis CO Oxidation on Rutile-Supported Au Nanoparticles * * (2005) (4)
- Cover Picture: Computationally Probing the Performance of Hybrid, Heterogeneous, and Homogeneous Iridium‐Based Catalysts for Water Oxidation (ChemCatChem 10/2016) (2016) (3)
- C-N coupling on transition metal surfaces: a density functional theory study. (2011) (3)
- Mechanistic routes toward C3 products in copper-catalysed CO2 electroreduction (2022) (3)
- Electrically Tunable Reactivity of Substrate-Supported Cobalt Oxide Nanocrystals. (2022) (3)
- Coupling Metal and Support Redox Terms in Single-Atom Catalysts (2022) (3)
- Modulation of the selectivity of CO2 to CO electroreduction in palladium rich Palladium-Indium nanoparticles (2021) (3)
- Lowering the Water Oxidation Overpotential by Spin-Crossover in Cobalt Hexacyanoferrate. (2022) (3)
- Nuclearity and Host Effects of Carbon-Supported Platinum Catalysts for Dibromomethane Hydrodebromination. (2021) (3)
- Correction to Unique Reaction Path in Heterogeneous Catalysis: The Concerted Semi-Hydrogenation of Propyne to Propene on CeO2 (2015) (3)
- THEORETICAL DESCRIPTION OF THE METAL-OXIDE INTERFACE BY FIRST PRINCIPLES METHODS (2005) (3)
- Developments in the Atomistic Modelling of Catalytic Processes for the Production of Platform Chemicals from Biomass (2018) (2)
- First-principles calculations of the atomic and electronic structure of F centers in the bulk and on the ( 001 ) surface of SrTiO (2006) (2)
- The nature of metal-oxide chemical bond: Electronic structure of PdMgO and PdOMg molecules (1997) (2)
- Catalysts: Stabilization of Single Metal Atoms on Graphitic Carbon Nitride (Adv. Funct. Mater. 8/2017) (2017) (2)
- Lessons learned from urgent computing in Europe: Tackling the COVID-19 pandemic (2021) (2)
- Cu + transient species mediate Cu catalyst reconstruction during CO 2 electroreduction (2022) (2)
- Reply to: On the role of metal cations in CO2 electrocatalytic reduction (2022) (2)
- Enhanced Performance of Zirconium-Doped Ceria Catalysts for the Methoxycarbonylation of Anilines. (2020) (1)
- Vibrational frequencies of CO adsorbed on silica supported Mo atoms from density functional calculations (2001) (1)
- Fischer-Tropsch synthesis using carbon dioxide, water and electricity (2021) (1)
- Correction: A unified study for water adsorption on metals: meaningful models from structural motifs (2014) (1)
- Catalytic Synergies in Bimetallic RuPt Single–Atom Catalysts via Speciation Control (Adv. Funct. Mater. 52/2022) (2022) (1)
- Prevalence of trans-Alkenes in Hydrogenation Processes on Metal Surfaces: A Density Functional Theory Study (2018) (1)
- The role of polaronic states in the enhancement of CO oxidation by single-atom Pt/CeO2 (2023) (1)
- Chlorine-promoted copper catalysts for CO2 electroreduction into highly reduced products (2023) (1)
- Simultaneous CO and humidity quantification with self-heated nanowires in pulsed mode (2011) (1)
- The role of crystal facets and disorder on photo-electrosynthesis. (2022) (1)
- Corrigendum: Solvent‐Dependent Cation Exchange in Metal–Organic Frameworks (2014) (1)
- Boosting Photoelectrochemical Water Oxidation of Hematite by Surface States Modification (2019) (1)
- Microkinetics of alcohol reforming for H2 production from a FAIR density functional theory database (2018) (1)
- First-principles study of the optical transitions of F centers in the bulk and on the ( 0001 ) surface of-Al 2 O 3 (2005) (1)
- Design of Flame‐Made ZnZrOx Catalysts for Sustainable Methanol Synthesis from CO2 (2023) (1)
- Data-driven models for ground and excited states for Single Atoms on Ceria (2022) (1)
- Stabilization of active Lewis acid metal species through intrapore condensation of alkene reactants during dimerization reactions (2018) (0)
- Cover Picture: Hybrid Palladium Nanoparticles for Direct Hydrogen Peroxide Synthesis: The Key Role of the Ligand (Angew. Chem. Int. Ed. 7/2017) (2017) (0)
- Flame Spray Pyrolysis as a Synthesis Platform to Assess Metal Promotion in In 2 O 3 ‐Catalyzed CO 2 Hydrogenation (Adv. Energy Mater. 14/2022) (2022) (0)
- Structure and Bonding in Metal-Oxide Systems: The CuMgO and CuCaO Molecular Systems. (1997) (0)
- FULL PAPER Computationally Probing the Performance of Hybrid, Heterogeneous and Homogeneous Ir-based Catalysts for Water Oxidation (2016) (0)
- Novel Strategies to Enhance OER Electrocatalysis in Alkaline Media (2020) (0)
- Promoters in the Hydrogenation of Alkynes in Mixtures: Insights from Density Functional Theory (2012) (0)
- Cover Feature: Ensemble Design in Nickel Phosphide Catalysts for Alkyne Semi‐Hydrogenation (ChemCatChem 1/2019) (2019) (0)
- Catalytic oxidations by metal nanoparticles: Pd, Au and AuPd core-shell nanoparticle catalysts (2013) (0)
- Controlling the speciation and reactivity of carbon-supported gold nanostructures for catalysed acetylene hydrochlorination † ChemicalScience EDGE ARTICLE (2018) (0)
- Titelbild: Hybrid Palladium Nanoparticles for Direct Hydrogen Peroxide Synthesis: The Key Role of the Ligand (Angew. Chem. 7/2017) (2017) (0)
- Cover Picture: From the Lindlar Catalyst to Supported Ligand‐Modified Palladium Nanoparticles: Selectivity Patterns and Accessibility Constraints in the Continuous‐Flow Three‐Phase Hydrogenation of Acetylenic Compounds (Chem. Eur. J. 20/2014) (2014) (0)
- Cover Feature: Precursor Nuclearity and Ligand Effects in Atomically‐Dispersed Heterogeneous Iron Catalysts for Alkyne Semi‐Hydrogenation (ChemCatChem 14/2021) (2021) (0)
- Cover Picture: Catalyst and Process Design for the Continuous Manufacture of Rare Sugar Alcohols by Epimerization–Hydrogenation of Aldoses (ChemSusChem 24/2016) (2016) (0)
- Cover Picture: Halogen‐Dependent Surface Confinement Governs Selective Alkane Functionalization to Olefins (Angew. Chem. Int. Ed. 18/2019) (2019) (0)
- The Role of Cations on CO2 Reduction and How Their Properties Impact the Reaction Selectivity (2021) (0)
- Understanding heterogeneous catalysis at the molecular level: the role of theory (2015) (0)
- Titelbild: Design of Single Gold Atoms on Nitrogen-Doped Carbon for Molecular Recognition in Alkyne Semi-Hydrogenation (Angew. Chem. 2/2019) (2018) (0)
- Origin of the superior selectivity of gold nanoparticles for hydrogenation of triple bonds in alkyne-alkene mixtures (2006) (0)
- Photoelectrochemical Water Splitting: Boosting Photoelectrochemical Water Oxidation of Hematite in Acidic Electrolytes by Surface State Modification (Adv. Energy Mater. 34/2019) (2019) (0)
- Single ensemble catalysis : acetylene semi-hydrogenation on indium oxide (2017) (0)
- Foundations of AB Initio Theory and Applications to Chemisorption and Bulk Properties using the Cluster Model Approach (2000) (0)
- Reaction-Induced Formation of Stable Mononuclear Cu(I)Cl Species on Carbon for Low-Footprint Vinyl Chloride Production. (2023) (0)
- Active Ensembles and a New Selective Intermediate for CO2 Reduction on Oxide-Derived Copper Catalysts (2020) (0)
- NH 3 sensing with self-assembled ZnO-1 nanowire μHP sensors in isothermal and 2 temperature-pulsed mode 3 4 (2016) (0)
- ioChem-BD Find central service (2017) (0)
- Modeling Dynamic Processes at the Electrochemical Interface (2021) (0)
- Modeling Materials for Energy (2022) (0)
- Modeling in photoelectrocatalysis (2022) (0)
- White-box statistical-learning techniques applied on catalysis (2022) (0)
- Gas reactions under intrapore condensation regime within tailored metal–organic framework catalysts (2019) (0)
- CO2 Conversion on N-Doped Carbon Catalysts via Thermo- and Electrocatalysis: Role of C–NOx Moieties (2022) (0)
- Tracking the Potential-Controlled Synthesis of Cu-Nanocuboids and Graphene-Covered Cu-Nanocuboids Under Operando CO2 Electroreduction (2020) (0)
- Design of Flame‐Made ZnZrO x Catalysts for Sustainable Methanol Synthesis from CO 2 (Adv. Energy Mater. 14/2023) (2023) (0)
- Electrochemical CO2 Conversion with Manganese Molecular Sites into Covalent-Organic Frameworks (2022) (0)
- Delineating the Reaction Mechanism and Cation Effects for Electrocatalytic CO2 Reduction to C2+ products using Graph Theory and Microkinetic Modelling Analyses (2022) (0)
- Advanced modeling in electrocatalysis (2022) (0)
- Selectivity Control in Palladium-Catalyzed CH2Br2 Hydrodebromination on Carbon-Based Materials by Nuclearity and Support Engineering (2023) (0)
- Nernst Response of Sensitivity Enhancement on EIS pH Sensing Device by MultiProgramming (2014) (0)
- Direct magnetic enhancement of electrocatalytic water oxidation in alkaline media (2019) (0)
- Applications of X-ray Spectroscopy for in situ Study of CO2 Conversion Electrocatalysts (2021) (0)
- Low-Valent Manganese Atoms Stabilized on Ceria for Nitrous Oxide Synthesis. (2023) (0)
- Nanostructure of nickel-promoted indium oxide catalysts drives selectivity in CO2 hydrogenation (2021) (0)
- Selective ensembles in supported palladium sulfide nanoparticles for alkyne semi-hydrogenation (2018) (0)
- Development and mechanistic study of Single Sites in 2D-Covalent Organic Frameworks for Electrocatalytic CO2 reduction (2022) (0)
- Materials and electrochemistry for sustainable fuels and chemicals (2022) (0)
- Mechanistic Routes toward C3-C4 products in Copper-Catalysed CO2 Electroreduction (2022) (0)
- Cover Picture: Design of Single Gold Atoms on Nitrogen-Doped Carbon for Molecular Recognition in Alkyne Semi-Hydrogenation (Angew. Chem. Int. Ed. 2/2019) (2018) (0)
- 4.3.2 Assessment and modeling of NH3SnO2 interactions using individual nanowire sensors (2012) (0)
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