Lista de obras - Karoliina Honkala - Dominio Público Uruguay

A Density Functional Theory study on gold cyanide interactions: The fundamentals of ore cleaning

artículo científico publicado en 2010

ALD Grown Aluminum Oxide Submonolayers in Dye-Sensitized Solar Cells: The Effect on Interfacial Electron Transfer and Performance

artículo científico publicado en 2011

Ab initio study of O2 precursor states on the Pd(111) surface

artículo científico publicado en 2001

Adsorbate-Induced Oxygen Vacancy Mobility in Ultrathin Oxide Films

artículo científico publicado en 2013

Adsorption and Activation of Water on Cuboctahedral Rhodium and Platinum Nanoparticles

artículo científico publicado en 2017

Adsorption and activation of O(2) at Au chains on MgO/Mo thin films

artículo científico publicado en 2010

Adsorption of gold clusters on metal-supported MgO: Correlation to electron affinity of gold

artículo científico publicado en 2007

Adsorption of small Au clusters on MgO and MgO/Mo: the role of oxygen vacancies and the Mo-support

artículo científico publicado en 2007

Ammonia synthesis and decomposition on a Ru-based catalyst modeled by first-principles

artículo científico publicado en 2009

Atomic Layer Deposition of Aluminum Oxide on TiO2 and Its Impact on N3 Dye Adsorption from First Principles

artículo científico publicado en 2011

Atomically Precise, Thiolated Copper-Hydride Nanoclusters as Single-Site Hydrogenation Catalysts for Ketones in Mild Conditions

scientific article published on 10 May 2019

Atomistic Insights into Nitrogen-Cycle Electrochemistry: A Combined DFT and Kinetic Monte Carlo Analysis of NO Electrochemical Reduction on Pt(100)

article by Hee-Joon Chun et al published 2 May 2017 in ACS Catalysis

Au Adsorption on Regular and Defected Thin MgO(100) Films Supported by Mo

artículo científico publicado en 2007

Binding Behavior of Carbonmonoxide to Gold Atoms on Ag(001)

artículo científico publicado en 2020

CO and NO adsorption and co-adsorption on the Pd(111) surface

artículo científico publicado en 2001

Carbon dioxide activation and reaction induced by electron transfer at an oxide-metal interface.

artículo científico publicado en 2015

Catalytic oxidation of CO on Pd(111)

artículo científico publicado en 2002

Charging of atoms, clusters, and molecules on metal-supported oxides: A general and long-ranged phenomenon

artículo científico publicado en 2008

Chemoselective heterogeneous iridium catalyzed hydrogenation of cinnamalaniline

artículo científico publicado en 2021

Computational Screening of Doped Graphene Electrodes for Alkaline CO2 Reduction

artículo científico publicado en 2021

Computational Study of Adsorption of CO2, SO2, and H2CO on Free-Standing and Molybdenum-Supported CaO Films

artículo científico publicado en 2018

Computational study of linear carbon chains on gold and silver surfaces

artículo científico publicado en 2012

Controlling the catalytic bond-breaking selectivity of Ni surfaces by step blocking

artículo científico publicado en 2005

DFT Prediction of Enhanced Reducibility of Monoclinic Zirconia upon Rhodium Deposition

scientific article published on 13 March 2018

DFT Study on the Complex Reaction Networks in the Conversion of Ethylene to Ethylidyne on Flat and Stepped Pd

artículo científico publicado en 2009

DFT study on complete ethylene decomposition on flat and stepped Pd

artículo científico publicado en 2010

Density Functional Theory Study on Propane and Propene Adsorption on Pt(111) and PtSn Alloy Surfaces

artículo científico publicado en 2011

Dissociative adsorption of water on Au/MgO/Ag(001) from first principles calculations

Dynamics of weak interactions in the ligand layer of meta-mercaptobenzoic acid protected gold nanoclusters Au68(m-MBA)32 and Au144(m-MBA)40

scientific article published on 25 November 2020

Electronic and vibrational properties of meso-tetraphenylporphyrin on silver substrates

article

Electronic structure of MgO-supported Au clusters: quantum dots probed by scanning tunneling microscopy

article published in 2007

Escaping Scaling Relationships for Water Dissociation at Interfacial Sites of Zirconia-Supported Rh and Pt Clusters

Escaping scaling relationships for water dissociation at interfacial sites of zirconia-supported Rh and Pt clusters

scientific article published on 01 October 2019

Ethylene dissociation on flat and stepped Ni(111): A combined STM and DFT study

artículo científico publicado en 2006

Expanding and Reducing Complexity in Materials Science Models with Relevance in Catalysis and Energy

scholarly article by Karoliina Honkala et al published 29 October 2013 in Topics in Catalysis

First Principles Calculations for Hydrogenation of Acrolein on Pd and Pt: Chemoselectivity Depends on Steric Effects on the Surface.

artículo científico publicado en 2016

First principles investigations of Pd-on-Au nanostructures for trichloroethene catalytic removal from groundwater

artículo científico publicado en 2010

First-principles calculations of the initial incorporation of carbon into flat and stepped Pd surfaces

artículo científico publicado en 2010

First-principles insight into CO hindered agglomeration of Rh and Pt single atoms on m-ZrO2

artículo científico publicado en 2020

Formation of gold(I) edge oxide at flat gold nanoclusters on an ultrathin MgO film under ambient conditions

artículo científico publicado en 2010

Globally Optimized Equilibrium Shapes of Zirconia-Supported Rh and Pt Nanoclusters: Insights into Site Assembly and Reactivity

artículo científico publicado en 2019

Gold assisted oxygen dissociation on a molybdenum-doped CaO(001) surface

Gold/Isophorone Interaction Driven by Keto/Enol Tautomerization

Grand-Canonical Approach to Density Functional Theory of Electrocatalytic Systems: Thermodynamics of Solid-Liquid Interfaces at Constant Ion and Electrode Potentials

Grand-canonical approach to density functional theory of electrocatalytic systems: Thermodynamics of solid-liquid interfaces at constant ion and electrode potentials

artículo científico publicado en 2019

Influence of a Cu–zirconia interface structure on CO2 adsorption and activation

Insights into ammonia synthesis from first-principles

artículo científico publicado en 2006

Intrinsic Metal Size Effect on Adsorption of Organic Molecules on Platinum

artículo científico publicado en 2008

Isophorone on Au/MgO/Ag(001): Physisorption with Electrostatic Site Selection

artículo científico publicado en 2017

Kinetic Modeling of Ethyl Benzoylformate Enantioselective Hydrogenation over Pt/Al2O3

artículo científico publicado en 2014

Mechanism of Trichloroethene Hydrodehalogenation: A First-Principles Kinetic Monte Carlo Study

artículo científico publicado en 2014

Metal ammine complexes for hydrogen storage

artículo científico publicado en 2005

Molecularly chemisorbed intermediate state to oxygen adsorption on Pd{110}

artículo científico publicado en 2003

On the Compensation Effect in Heterogeneous Catalysis

Orbiting orbitals: visualization of vibronic motion at a conical intersection

artículo científico publicado en 2013

Oxidative dehydrogenation of ethanol on gold: Combination of kinetic experiments and computation approach to unravel the reaction mechanism

artículo científico publicado en 2021

Pd-catalyzed hydrodehalogenation of chlorinated olefins: Theoretical insights to the reaction mechanism

artículo científico publicado en 2012

Pd/C-Catalyzed Hydrosilylation of Enals and Enones with Triethylsilane: Conformer Populations Control the Stereoselectivity

artículo científico publicado en 2016

Racemization of Secondary-Amine-Containing Natural Products Using Heterogeneous Metal Catalysts

artículo científico publicado en 2018

Review: monoclinic zirconia, its surface sites and their interaction with carbon monoxide

artículo científico publicado en 2015

Screening the bulk properties and reducibility of Fe-doped Mn 2 O 3 from first principles calculations

scholarly article by Elena Bazhenova & Karoliina Honkala published May 2017 in Catalysis Today

Selectivity in Propene Dehydrogenation on Pt and Pt3Sn Surfaces from First Principles

artículo científico publicado en 2013

Structure and dynamics of CaO films: A computational study of an effect of external static electric field

scholarly article in Physical Review B, vol. 95 no. 16, April 2017

Tailoring oxide properties: An impact on adsorption characteristics of molecules and metals

artículo científico publicado en 2014

The effect of surface relaxation on the N2 dissociation rate on stepped Ru: a transition state theory study

artículo científico publicado en 2006

The reaction rate for dissociative adsorption of N2 on stepped Ru(0001): Six-dimensional quantum calculations

artículo científico publicado en 2005

The redox chemistry of gold with high-valence doped calcium oxide

artículo científico publicado en 2012

Thiolate adsorption on Au(hkl) and equilibrium shape of large thiolate-covered gold nanoparticles

artículo científico publicado en 2013

Towards atomically precise supported catalysts from monolayer-protected clusters: the critical role of the support

scientific article published on 27 March 2020

Understanding Structure and Stability of Monoclinic Zirconia Surfaces from First-Principles Calculations

artículo científico publicado en 2016

Unraveling the Role of the Rh–ZrO2 Interface in the Water–Gas-Shift Reaction via a First-Principles Microkinetic Study

artículo científico publicado en 2018

Water Dissociation on MgO/Ag(100): Support Induced Stabilization or Electron Pairing?

artículo científico publicado en 2010

Water and carbon oxides on monoclinic zirconia: experimental and computational insights

artículo científico publicado en 2014

Lista de obras de Karoliina Honkala

A Density Functional Theory study on gold cyanide interactions: The fundamentals of ore cleaning

ALD Grown Aluminum Oxide Submonolayers in Dye-Sensitized Solar Cells: The Effect on Interfacial Electron Transfer and Performance

Ab initio study of O2 precursor states on the Pd(111) surface

Adsorbate-Induced Oxygen Vacancy Mobility in Ultrathin Oxide Films

Adsorption and Activation of Water on Cuboctahedral Rhodium and Platinum Nanoparticles

Adsorption and activation of O(2) at Au chains on MgO/Mo thin films

Adsorption of gold clusters on metal-supported MgO: Correlation to electron affinity of gold

Adsorption of small Au clusters on MgO and MgO/Mo: the role of oxygen vacancies and the Mo-support

Ammonia synthesis and decomposition on a Ru-based catalyst modeled by first-principles

Atomic Layer Deposition of Aluminum Oxide on TiO2 and Its Impact on N3 Dye Adsorption from First Principles

Atomically Precise, Thiolated Copper-Hydride Nanoclusters as Single-Site Hydrogenation Catalysts for Ketones in Mild Conditions

Atomistic Insights into Nitrogen-Cycle Electrochemistry: A Combined DFT and Kinetic Monte Carlo Analysis of NO Electrochemical Reduction on Pt(100)

Au Adsorption on Regular and Defected Thin MgO(100) Films Supported by Mo

Binding Behavior of Carbonmonoxide to Gold Atoms on Ag(001)

CO and NO adsorption and co-adsorption on the Pd(111) surface

Carbon dioxide activation and reaction induced by electron transfer at an oxide-metal interface.

Catalytic oxidation of CO on Pd(111)

Charging of atoms, clusters, and molecules on metal-supported oxides: A general and long-ranged phenomenon

Chemoselective heterogeneous iridium catalyzed hydrogenation of cinnamalaniline

Computational Screening of Doped Graphene Electrodes for Alkaline CO2 Reduction

Computational Study of Adsorption of CO2, SO2, and H2CO on Free-Standing and Molybdenum-Supported CaO Films

Computational study of linear carbon chains on gold and silver surfaces

Controlling the catalytic bond-breaking selectivity of Ni surfaces by step blocking

DFT Prediction of Enhanced Reducibility of Monoclinic Zirconia upon Rhodium Deposition

DFT Study on the Complex Reaction Networks in the Conversion of Ethylene to Ethylidyne on Flat and Stepped Pd

DFT study on complete ethylene decomposition on flat and stepped Pd

Density Functional Theory Study on Propane and Propene Adsorption on Pt(111) and PtSn Alloy Surfaces

Dissociative adsorption of water on Au/MgO/Ag(001) from first principles calculations

Dynamics of weak interactions in the ligand layer of meta-mercaptobenzoic acid protected gold nanoclusters Au68(m-MBA)32 and Au144(m-MBA)40

Electronic and vibrational properties of meso-tetraphenylporphyrin on silver substrates

Electronic structure of MgO-supported Au clusters: quantum dots probed by scanning tunneling microscopy

Escaping Scaling Relationships for Water Dissociation at Interfacial Sites of Zirconia-Supported Rh and Pt Clusters

Escaping scaling relationships for water dissociation at interfacial sites of zirconia-supported Rh and Pt clusters

Ethylene dissociation on flat and stepped Ni(111): A combined STM and DFT study

Expanding and Reducing Complexity in Materials Science Models with Relevance in Catalysis and Energy

First Principles Calculations for Hydrogenation of Acrolein on Pd and Pt: Chemoselectivity Depends on Steric Effects on the Surface.

First principles investigations of Pd-on-Au nanostructures for trichloroethene catalytic removal from groundwater

First-principles calculations of the initial incorporation of carbon into flat and stepped Pd surfaces

First-principles insight into CO hindered agglomeration of Rh and Pt single atoms on m-ZrO2

Formation of gold(I) edge oxide at flat gold nanoclusters on an ultrathin MgO film under ambient conditions

Globally Optimized Equilibrium Shapes of Zirconia-Supported Rh and Pt Nanoclusters: Insights into Site Assembly and Reactivity

Gold assisted oxygen dissociation on a molybdenum-doped CaO(001) surface

Gold/Isophorone Interaction Driven by Keto/Enol Tautomerization

Grand-Canonical Approach to Density Functional Theory of Electrocatalytic Systems: Thermodynamics of Solid-Liquid Interfaces at Constant Ion and Electrode Potentials

Grand-canonical approach to density functional theory of electrocatalytic systems: Thermodynamics of solid-liquid interfaces at constant ion and electrode potentials

Influence of a Cu–zirconia interface structure on CO2 adsorption and activation

Insights into ammonia synthesis from first-principles

Intrinsic Metal Size Effect on Adsorption of Organic Molecules on Platinum

Isophorone on Au/MgO/Ag(001): Physisorption with Electrostatic Site Selection

Kinetic Modeling of Ethyl Benzoylformate Enantioselective Hydrogenation over Pt/Al2O3

Mechanism of Trichloroethene Hydrodehalogenation: A First-Principles Kinetic Monte Carlo Study

Metal ammine complexes for hydrogen storage

Molecularly chemisorbed intermediate state to oxygen adsorption on Pd{110}

On the Compensation Effect in Heterogeneous Catalysis

Orbiting orbitals: visualization of vibronic motion at a conical intersection

Oxidative dehydrogenation of ethanol on gold: Combination of kinetic experiments and computation approach to unravel the reaction mechanism

Pd-catalyzed hydrodehalogenation of chlorinated olefins: Theoretical insights to the reaction mechanism

Pd/C-Catalyzed Hydrosilylation of Enals and Enones with Triethylsilane: Conformer Populations Control the Stereoselectivity

Racemization of Secondary-Amine-Containing Natural Products Using Heterogeneous Metal Catalysts

Review: monoclinic zirconia, its surface sites and their interaction with carbon monoxide

Screening the bulk properties and reducibility of Fe-doped Mn 2 O 3 from first principles calculations

Selectivity in Propene Dehydrogenation on Pt and Pt3Sn Surfaces from First Principles

Structure and dynamics of CaO films: A computational study of an effect of external static electric field

Tailoring oxide properties: An impact on adsorption characteristics of molecules and metals

The effect of surface relaxation on the N2 dissociation rate on stepped Ru: a transition state theory study

The reaction rate for dissociative adsorption of N2 on stepped Ru(0001): Six-dimensional quantum calculations

The redox chemistry of gold with high-valence doped calcium oxide

Thiolate adsorption on Au(hkl) and equilibrium shape of large thiolate-covered gold nanoparticles

Towards atomically precise supported catalysts from monolayer-protected clusters: the critical role of the support

Understanding Structure and Stability of Monoclinic Zirconia Surfaces from First-Principles Calculations

Unraveling the Role of the Rh–ZrO2 Interface in the Water–Gas-Shift Reaction via a First-Principles Microkinetic Study

Water Dissociation on MgO/Ag(100): Support Induced Stabilization or Electron Pairing?

Water and carbon oxides on monoclinic zirconia: experimental and computational insights

ZrO2 Acting as a Redox Catalyst