Lista de obras - Lars G.M. Pettersson - Dominio Público Uruguay

A Chemical View on X-ray Photoelectron Spectroscopy: the ESCA Molecule and Surface-to-Bulk XPS Shifts

artículo científico publicado en 2017

A different view of structure-making and structure-breaking in alkali halide aqueous solutions through x-ray absorption spectroscopy.

artículo científico publicado en 2014

A proposal for the structure of high- and low-density fluctuations in liquid water

scientific article published on 01 July 2019

Ab Initio van der Waals Interactions in Simulations of Water Alter Structure from Mainly Tetrahedral to High-Density-Like

artículo científico publicado en 2011

Accurate SCC-DFTB Parametrization for Bulk Water

scientific article published on 21 February 2020

Adsorbate ionicity and surface-dipole-moment changes: Cluster-model studies of Cl/Cu(100) and F/Cu(100)

artículo científico publicado en 1986

Anomalous Behavior of the Homogeneous Ice Nucleation Rate in "No-Man's Land".

artículo científico publicado en 2015

Are recent water models obtained by fitting diffraction data consistent with infrared/Raman and x-ray absorption spectra?

artículo científico publicado en 2006

Assessing the electric-field approximation to IR and Raman spectra of dilute HOD in D2O

scientific article published on 01 July 2009

Atom-specific activation in CO oxidation

scientific article published on 01 December 2018

Auger decay calculations with core-hole excited-state molecular-dynamics simulations of water

artículo científico publicado en 2006

Autocatalytic water dissociation on Cu(110) at near ambient conditions.

artículo científico publicado en 2008

Bonding of saturated hydrocarbons to metal surfaces.

artículo científico publicado en 2003

CO2 sorption on MgO and CaO surfaces: a comparative quantum chemical cluster study

artículo científico publicado en 2005

Chemical Bond Activation Observed with an X-ray Laser

artículo científico publicado en 2016

Coherent X-rays reveal the influence of cage effects on ultrafast water dynamics.

artículo científico publicado en 2018

Comment on "Energetics of Hydrogen Bond Network Rearrangements in Liquid Water"

artículo científico publicado en 2005

Comment on “Isotope and Temperature Effects in Liquid Water Probed by X-Ray Absorption and Resonant X-Ray Emission Spectroscopy”

artículo científico publicado en 2008

Comparison of x-ray absorption spectra between water and ice: new ice data with low pre-edge absorption cross-section.

artículo científico publicado en 2014

Complementarity between high-energy photoelectron and L-edge spectroscopy for probing the electronic structure of 5d transition metal catalysts.

artículo científico publicado en 2010

Compton scattering study of water versus iceIh: Intra- and intermolecular structure

scientific article published on 25 September 2006

Connecting dopant bond type with electronic structure in N-doped graphene.

artículo científico publicado en 2012

Core-hole-induced dynamical effects in the x-ray emission spectrum of liquid methanol.

artículo científico publicado en 2017

Correlation of hydrogen bond lengths and angles in liquid water based on Compton scattering.

artículo científico publicado en 2006

Diffraction and IR/Raman data do not prove tetrahedral water.

artículo científico publicado en 2008

Diffusive dynamics during the high-to-low density transition in amorphous ice

artículo científico publicado en 2017

Electronic structure effects from hydrogen bonding in the liquid phase and in chemisorption: an integrated theory and experimental effort

artículo científico publicado en 2001

Enhanced small-angle scattering connected to the Widom line in simulations of supercooled water.

artículo científico publicado en 2011

Evaporative cooling of microscopic water droplets in vacuo: Molecular dynamics simulations and kinetic gas theory

article

Fluctuations in ambient water

Fluorescence emission of excited hydrogen atoms after core excitation of water vapor

artículo científico publicado en 2006

Functional dependence of core-excitation energies

scientific article published on 01 December 2004

Functional groups and sulfur K-edge XANES spectra: divalent sulfur and disulfides.

artículo científico publicado en 2010

Geometric and electronic structure of methane adsorbed on a Pt surface.

artículo científico publicado en 2007

Half or full core hole in density functional theory X-ray absorption spectrum calculations of water?

artículo científico publicado en 2005

High resolution X-ray emission spectroscopy of liquid water: The observation of two structural motifs

High resolution X-ray emission spectroscopy of water and its assignment based on two structural motifs

Highly compressed two-dimensional form of water at ambient conditions

artículo científico publicado en 2013

How Carbon Monoxide Adsorbs in Different Sites

artículo científico publicado en 2000

In situ X-ray probing reveals fingerprints of surface platinum oxide.

artículo científico publicado en 2010

Increased fraction of low-density structures in aqueous solutions of fluoride

artículo científico publicado en 2011

Increased fraction of weakened hydrogen bonds of water in aerosol OT reverse micelles.

artículo científico publicado en 2009

Increasing correlation length in bulk supercooled H2O, D2O, and NaCl solution determined from small angle x-ray scattering ⬇️

artículo científico publicado el 7 de octubre de 2010

Indication of non-thermal contribution to visible femtosecond laser-induced CO oxidation on Ru(0001).

artículo científico publicado en 2015

Long-range ion-water and ion-ion interactions in aqueous solutions.

artículo científico publicado en 2015

MP4 Study of the Anharmonic Coupling of the Shared Proton Stretching Vibration of the Protonated Water Dimer in Equilibrium and Transition States.

artículo científico publicado en 2017

On the range of water structure models compatible with X-ray and neutron diffraction data.

artículo científico publicado en 2009

Orientational probing of polymeric thin films by NEXAFS: Calculations on polytetrafluoroethylene

scientific article published on 01 June 1995

Oxygen-oxygen correlations in liquid water: addressing the discrepancy between diffraction and extended x-ray absorption fine-structure using a novel multiple-data set fitting technique

artículo científico publicado en 2010

Physisorption-Induced C-H Bond Elongation in Methane

scientific article published in Physical Review Letters

Polarization dependent resonant x-ray emission spectroscopy of D2O and H2O water: assignment of the local molecular orbital symmetry

artículo científico publicado en 2012

Probing the Electron Delocalization in Liquid Water and Ice at Attosecond Time Scales

artículo científico publicado en 2007

Probing the OH Stretch in Different Local Environments in Liquid Water

artículo científico publicado en 2017

Radial distribution functions of water: Models vs experiments

scientific article published on 01 July 2019

Real-Time Elucidation of Catalytic Pathways in CO Hydrogenation on Ru.

artículo científico publicado en 2017

Real-time observation of surface bond breaking with an x-ray laser.

artículo científico publicado en 2013

Reply to Soper et al.: Fluctuations in water around a bimodal distribution of local hydrogen-bonded structural motifs

article published in the Proceedings of the National Academy of Sciences of the United States of America

Requirements of first-principles calculations of X-ray absorption spectra of liquid water.

artículo científico publicado en 2015

Resonant inelastic X-ray scattering of liquid water

Selective Ultrafast Probing of Transient Hot Chemisorbed and Precursor States of CO on Ru(0001)

scientific article published in Physical Review Letters

Selective probing of the OH or OD stretch vibration in liquid water using resonant inelastic soft-x-ray scattering.

artículo científico publicado en 2013

Solvation structures of protons and hydroxide ions in water.

artículo científico publicado en 2013

Spatially inhomogeneous bimodal inherent structure of simulated liquid water.

artículo científico publicado en 2011

SpecSwap-RMC: a novel reverse Monte Carlo approach using a discrete set of local configurations and pre-computed properties.

artículo científico publicado en 2010

Static exchange and cluster modeling of core electron shakeup spectra of surface adsorbates: CO/Cu(100)

artículo científico publicado en 1996

Strong Influence of Coadsorbate Interaction on CO Desorption Dynamics on Ru(0001) Probed by Ultrafast X-Ray Spectroscopy and Ab Initio Simulations.

artículo científico publicado en 2015

Structure and Bonding of Water on Pt(111)

scientific article published in Physical Review Letters

Subsurface Oxygen in Oxide-Derived Copper Electrocatalysts for Carbon Dioxide Reduction

artículo científico publicado en 2016

Sulfur X-ray Absorption and Vibrational Spectroscopic Study of Sulfur Dioxide, Sulfite, and Sulfonate Solutions and of the Substituted Sulfonate Ions X3CSO3-(X = H, Cl, F)

article

Sulfur-metal orbital hybridization in sulfur-bearing compounds studied by X-ray emission spectroscopy

artículo científico publicado en 2010

Surface chemistry. Probing the transition state region in catalytic CO oxidation on Ru.

artículo científico publicado en 2015

Temperature dependence of the intensity of the vibration-rotational absorption band ν2 of H2O trapped in an argon matrix.

artículo científico publicado en 2016

The Boson peak in supercooled water

artículo científico publicado en 2013

The hydrogen bond in ice probed by soft x-ray spectroscopy and density functional theory.

artículo científico publicado en 2005

The inhomogeneous structure of water at ambient conditions

artículo científico publicado en 2009

The local structure of protonated water from x-ray absorption and density functional theory

scientific article published on 01 May 2006

The role of substrate electrons in the wetting of a metal surface.

artículo científico publicado en 2010

The structural origin of anomalous properties of liquid water

artículo científico publicado en 2015

The structural validity of various thermodynamical models of supercooled water

artículo científico publicado en 2016

The structure of water in the hydration shell of cations from x-ray Raman and small angle x-ray scattering measurements

artículo científico publicado en 2011

The structure of water; from ambient to deeply supercooled

Theoretical analysis of hydrogen spillover mechanism on carbon nanotubes

artículo científico publicado en 2015

Theoretical and experimental sulfur K-edge X-ray absorption spectroscopic study of cysteine, cystine, homocysteine, penicillamine, methionine and methionine sulfoxide.

artículo científico publicado en 2009

Theoretical study of ion desorption from poly-(methyl methacrylate) and poly-(isopropenyl acetate) thin films through core excitation

scientific article published on 01 March 2006

Ti atoms in Ru0.3Ti0.7O2 mixed oxides form active and selective sites for electrochemical chlorine evolution

Translational and rotational dynamics of high and low density TIP4P/2005 water

scientific article published on 01 June 2019

Ultrafast Core-Hole-Induced Dynamics in Water Probed by X-Ray Emission Spectroscopy

artículo científico publicado en 2005

Ultrafast X-ray probing of water structure below the homogeneous ice nucleation temperature.

artículo científico publicado en 2014

Ultrafast molecular dissociation of water in ice.

artículo científico publicado en 2004

Vibrational interference effects in x-ray emission of a model water dimer: Implications for the interpretation of the liquid spectrum

article

Water Dissociation on Ru(001): An Activated Process

scientific article published in Physical Review Letters

Water: A Tale of Two Liquids.

artículo científico publicado en 2016

Water—The Most Anomalous Liquid

artículo científico publicado en 2016

X-ray Absorption Spectroscopy Measurements of Liquid Water

scientific article published on 01 July 2005

X-ray Absorption Spectroscopy Study of the Hydrogen Bond Network in the Bulk Water of Aqueous Solutions

scientific article published on 01 July 2005

X-ray Absorption Spectroscopy of Liquid Methanol Microjets: Bulk Electronic Structure and Hydrogen Bonding Network

artículo científico publicado en 2005

X-ray Emission Spectrum of Liquid Ethanol: Origin of Split Peaks.

artículo científico publicado en 2017

X-ray Raman scattering provides evidence for interfacial acetonitrile-water dipole interactions in aqueous solutions

artículo científico publicado en 2011

X-ray Scattering and O-O Pair-Distribution Functions of Amorphous Ices

scientific article published on 23 July 2018

X-ray absorption spectra of water within a plane-wave Car-Parrinello molecular dynamics framework.

artículo científico publicado en 2004

X-ray absorption spectrum simulations of hexagonal ice

artículo científico publicado en 2019

X-ray and Electron Spectroscopy of Water.

artículo científico publicado en 2016

X-ray emission spectroscopy and density functional study of CO/Fe(100)

artículo científico publicado en 2012

X-ray emission spectroscopy of bulk liquid water in "no-man's land".

artículo científico publicado en 2015

Lista de obras de Lars G.M. Pettersson

A Chemical View on X-ray Photoelectron Spectroscopy: the ESCA Molecule and Surface-to-Bulk XPS Shifts

A different view of structure-making and structure-breaking in alkali halide aqueous solutions through x-ray absorption spectroscopy.

A proposal for the structure of high- and low-density fluctuations in liquid water

Ab Initio van der Waals Interactions in Simulations of Water Alter Structure from Mainly Tetrahedral to High-Density-Like

Accurate SCC-DFTB Parametrization for Bulk Water

Adsorbate ionicity and surface-dipole-moment changes: Cluster-model studies of Cl/Cu(100) and F/Cu(100)

Anomalous Behavior of the Homogeneous Ice Nucleation Rate in "No-Man's Land".

Are recent water models obtained by fitting diffraction data consistent with infrared/Raman and x-ray absorption spectra?

Assessing the electric-field approximation to IR and Raman spectra of dilute HOD in D2O

Atom-specific activation in CO oxidation

Auger decay calculations with core-hole excited-state molecular-dynamics simulations of water

Autocatalytic water dissociation on Cu(110) at near ambient conditions.

Bonding of saturated hydrocarbons to metal surfaces.

CO2 sorption on MgO and CaO surfaces: a comparative quantum chemical cluster study

Chemical Bond Activation Observed with an X-ray Laser

Coherent X-rays reveal the influence of cage effects on ultrafast water dynamics.

Comment on "Energetics of Hydrogen Bond Network Rearrangements in Liquid Water"

Comment on “Isotope and Temperature Effects in Liquid Water Probed by X-Ray Absorption and Resonant X-Ray Emission Spectroscopy”

Comparison of x-ray absorption spectra between water and ice: new ice data with low pre-edge absorption cross-section.

Complementarity between high-energy photoelectron and L-edge spectroscopy for probing the electronic structure of 5d transition metal catalysts.

Compton scattering study of water versus iceIh: Intra- and intermolecular structure

Connecting dopant bond type with electronic structure in N-doped graphene.

Core-hole-induced dynamical effects in the x-ray emission spectrum of liquid methanol.

Correlation of hydrogen bond lengths and angles in liquid water based on Compton scattering.

Diffraction and IR/Raman data do not prove tetrahedral water.

Diffusive dynamics during the high-to-low density transition in amorphous ice

Electronic structure effects from hydrogen bonding in the liquid phase and in chemisorption: an integrated theory and experimental effort

Enhanced small-angle scattering connected to the Widom line in simulations of supercooled water.

Evaporative cooling of microscopic water droplets in vacuo: Molecular dynamics simulations and kinetic gas theory

Fluctuations in ambient water

Fluorescence emission of excited hydrogen atoms after core excitation of water vapor

Functional dependence of core-excitation energies

Functional groups and sulfur K-edge XANES spectra: divalent sulfur and disulfides.

Geometric and electronic structure of methane adsorbed on a Pt surface.

Half or full core hole in density functional theory X-ray absorption spectrum calculations of water?

High resolution X-ray emission spectroscopy of liquid water: The observation of two structural motifs

High resolution X-ray emission spectroscopy of water and its assignment based on two structural motifs

Highly compressed two-dimensional form of water at ambient conditions

How Carbon Monoxide Adsorbs in Different Sites

In situ X-ray probing reveals fingerprints of surface platinum oxide.

Increased fraction of low-density structures in aqueous solutions of fluoride

Increased fraction of weakened hydrogen bonds of water in aerosol OT reverse micelles.

Increasing correlation length in bulk supercooled H2O, D2O, and NaCl solution determined from small angle x-ray scattering ⬇️

Indication of non-thermal contribution to visible femtosecond laser-induced CO oxidation on Ru(0001).

Long-range ion-water and ion-ion interactions in aqueous solutions.

MP4 Study of the Anharmonic Coupling of the Shared Proton Stretching Vibration of the Protonated Water Dimer in Equilibrium and Transition States.

On the range of water structure models compatible with X-ray and neutron diffraction data.

Orientational probing of polymeric thin films by NEXAFS: Calculations on polytetrafluoroethylene

Oxygen-oxygen correlations in liquid water: addressing the discrepancy between diffraction and extended x-ray absorption fine-structure using a novel multiple-data set fitting technique

Physisorption-Induced C-H Bond Elongation in Methane

Polarization dependent resonant x-ray emission spectroscopy of D2O and H2O water: assignment of the local molecular orbital symmetry

Probing the Electron Delocalization in Liquid Water and Ice at Attosecond Time Scales

Probing the OH Stretch in Different Local Environments in Liquid Water

Radial distribution functions of water: Models vs experiments

Real-Time Elucidation of Catalytic Pathways in CO Hydrogenation on Ru.

Real-time observation of surface bond breaking with an x-ray laser.

Reply to Soper et al.: Fluctuations in water around a bimodal distribution of local hydrogen-bonded structural motifs

Requirements of first-principles calculations of X-ray absorption spectra of liquid water.

Resonant inelastic X-ray scattering of liquid water

Selective Ultrafast Probing of Transient Hot Chemisorbed and Precursor States of CO on Ru(0001)

Selective probing of the OH or OD stretch vibration in liquid water using resonant inelastic soft-x-ray scattering.

Solvation structures of protons and hydroxide ions in water.

Spatially inhomogeneous bimodal inherent structure of simulated liquid water.

SpecSwap-RMC: a novel reverse Monte Carlo approach using a discrete set of local configurations and pre-computed properties.

Static exchange and cluster modeling of core electron shakeup spectra of surface adsorbates: CO/Cu(100)

Strong Influence of Coadsorbate Interaction on CO Desorption Dynamics on Ru(0001) Probed by Ultrafast X-Ray Spectroscopy and Ab Initio Simulations.

Structure and Bonding of Water on Pt(111)

Subsurface Oxygen in Oxide-Derived Copper Electrocatalysts for Carbon Dioxide Reduction

Sulfur X-ray Absorption and Vibrational Spectroscopic Study of Sulfur Dioxide, Sulfite, and Sulfonate Solutions and of the Substituted Sulfonate Ions X3CSO3-(X = H, Cl, F)

Sulfur-metal orbital hybridization in sulfur-bearing compounds studied by X-ray emission spectroscopy

Surface chemistry. Probing the transition state region in catalytic CO oxidation on Ru.

Temperature dependence of the intensity of the vibration-rotational absorption band ν2 of H2O trapped in an argon matrix.

The Boson peak in supercooled water

The hydrogen bond in ice probed by soft x-ray spectroscopy and density functional theory.

The inhomogeneous structure of water at ambient conditions

The local structure of protonated water from x-ray absorption and density functional theory

The role of substrate electrons in the wetting of a metal surface.

The structural origin of anomalous properties of liquid water

The structural validity of various thermodynamical models of supercooled water