List of works by Lars G.M. Pettersson

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

scientific article published on 5 December 2017

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

scientific article published in June 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

scientific article published on 01 August 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)

scientific article published on 01 February 1986

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

scientific article published on 2 July 2015

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

scientific article

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

scientific article published on 01 February 2006

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

scientific article published on 8 February 2008

Bonding of saturated hydrocarbons to metal surfaces.

scientific article published on 24 July 2003

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

scientific article published on 01 September 2005

Chemical Bond Activation Observed with an X-ray Laser

scientific article

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

scientific article

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

scientific article published in Science

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

scientific article published in Physical Review Letters

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

scientific article

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

scientific article

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.

scientific article published on 6 July 2012

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

scientific article published in April 2017

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

scientific article

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

scientific article

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

scientific article

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

scientific article published on 01 March 2001

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

scientific article

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

scientific article published on 17 February 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.

scientific article published on September 2010

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

scientific article

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

scientific article published on 23 June 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

scientific article published on 15 January 2013

How Carbon Monoxide Adsorbs in Different Sites

scientific article published in Physical Review Letters

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

scientific article

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

scientific article

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

scientific article published in July 2009

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

scientific article published on October 7, 2010

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

scientific article published on August 2015

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

scientific article published on 28 January 2015

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

scientific article published on 10 February 2017

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

scientific article

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

scientific article

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

scientific article published on 01 January 2012

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

scientific article published in Physical Review Letters

Probing the OH Stretch in Different Local Environments in Liquid Water

scientific article published on 6 November 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.

scientific article published on 31 July 2017

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

scientific article

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.

scientific article published on 30 November 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.

scientific article

Solvation structures of protons and hydroxide ions in water.

scientific article published in April 2013

Spatially inhomogeneous bimodal inherent structure of simulated liquid water.

scientific article published on 14 September 2011

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

scientific article

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

scientific article published on 01 June 1996

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

scientific article published on 16 April 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

scientific article

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

scientific article published on 01 July 2010

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

scientific article

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

scientific article

The Boson peak in supercooled water

scientific article

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

scientific article published in April 2005

The inhomogeneous structure of water at ambient conditions

scientific article

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.

scientific article published in March 2010

The structural origin of anomalous properties of liquid water

scientific article

The structural validity of various thermodynamical models of supercooled water

scientific article

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

scientific article

The structure of water; from ambient to deeply supercooled

Theoretical analysis of hydrogen spillover mechanism on carbon nanotubes

scientific article

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

scientific article published on 10 March 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

scientific article published in Physical Review Letters

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

scientific article

Ultrafast molecular dissociation of water in ice.

scientific article

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.

scientific article

Water—The Most Anomalous Liquid

scientific article published on 01 July 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

scientific article published on 01 May 2005

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

scientific article published on 21 November 2017

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

scientific article published in October 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.

scientific article published in November 2004

X-ray absorption spectrum simulations of hexagonal ice

scientific article published on 01 January 2019

X-ray and Electron Spectroscopy of Water.

scientific article published on 31 May 2016

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

scientific article published on 01 January 2012

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

scientific article published on January 2015

Paulina is supported by:

About Paulina

Help