X-ray absorption spectrum simulations of hexagonal ice

Simulating X-ray Spectroscopies and Calculating Core-Excited States of Molecules

(2018) Patrick Norman et al.   CHEMICAL REVIEWS

Relationship between x-ray emission and absorption spectroscopy and the local H-bond environment in water

(2018) Iurii Zhovtobriukh et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2018) Daniel Mariedahl et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Electron-Hole Theory of the Effect of Quantum Nuclei on the X-Ray Absorption Spectra of Liquid Water

(2018) Zhaoru Sun et al.   PHYSICAL REVIEW LETTERS

GenIce: Hydrogen-Disordered Ice Generator

(2017) Masakazu Matsumoto et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Probing the OH Stretch in Different Local Environments in Liquid Water

(2017) Y. Harada et al.   Journal of Physical Chemistry Letters

Assessment of basis sets for density functional theory-based calculations of core-electron spectroscopies

(2017) Adam E. A. Fouda et al.   THEORETICAL CHEMISTRY ACCOUNTS

Water: A Tale of Two Liquids

(2016) Paola Gallo et al.   CHEMICAL REVIEWS

X-ray and Neutron Scattering of Water

(2016) Katrin Amann-Winkel et al.   CHEMICAL REVIEWS

Water—The Most Anomalous Liquid

(2016) Lars Gunnar Moody Pettersson et al.   CHEMICAL REVIEWS

X-ray and Electron Spectroscopy of Water

(2016) Thomas Fransson et al.   CHEMICAL REVIEWS

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

(2016) Thomas Fransson et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The structural origin of anomalous properties of liquid water

(2015) Anders Nilsson et al.   Nature Communications

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

(2014) Jonas A. Sellberg et al.   JOURNAL OF CHEMICAL PHYSICS

Efficient Calculations of Molecular Linear Response Properties for Spectral Regions

(2014) Joanna Kauczor et al.   Journal of Chemical Theory and Computation

Disordered Atom Molecular Potential for Water Parameterized against Neutron Diffraction Data. Application to the Structure of Ice Ih

(2014) Alan K. Soper   JOURNAL OF PHYSICAL CHEMISTRY B

Nature of the Asymmetry in the Hydrogen-Bond Networks of Hexagonal Ice and Liquid Water

(2014) Thomas D. Kühne et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Selective Probing of the OH or OD Stretch Vibration in Liquid Water Using Resonant Inelastic Soft-X-Ray Scattering

(2013) Yoshihisa Harada et al.   PHYSICAL REVIEW LETTERS

Microscopic structure of water at elevated pressures and temperatures

(2013) C. J. Sahle et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Electronic signature of the instantaneous asymmetry in the first coordination shell of liquid water

(2013) Thomas D. Kühne et al.   Nature Communications

The Dalton quantum chemistry program system

(2013) Kestutis Aidas et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Theoretical optical and x-ray spectra of liquid and solid H2O

(2012) J. Vinson et al.   PHYSICAL REVIEW B

Roles of quantum nuclei and inhomogeneous screening in the x-ray absorption spectra of water and ice

(2012) Lingzhu Kong et al.   PHYSICAL REVIEW B

Perspective on the structure of liquid water

(2011) A. Nilsson et al.   CHEMICAL PHYSICS

On the Efficiency of Algorithms for Solving Hartree–Fock and Kohn–Sham Response Equations

(2011) Joanna Kauczor et al.   Journal of Chemical Theory and Computation

Temperature Dependence of the Near-Edge Spectrum of Water

(2011) Tuomas Pylkkänen et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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

(2010) Kjartan Thor Wikfeldt et al.   JOURNAL OF CHEMICAL PHYSICS

X-ray absorption spectroscopy and X-ray Raman scattering of water and ice; an experimental view

(2010) A. Nilsson et al.   JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA

Theoretical approximations to X-ray absorption spectroscopy of liquid water and ice

(2010) M. Leetmaa et al.   JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA

Role of Non-Hydrogen-Bonded Molecules in the Oxygen K-Edge Spectrum of Ice

(2010) Tuomas Pylkkänen et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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

(2010) Mikael Leetmaa et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

The structure of ambient water

(2010) Gary N.I. Clark et al.   MOLECULAR PHYSICS

X-Ray Absorption Signatures of the Molecular Environment in Water and Ice

(2010) Wei Chen et al.   PHYSICAL REVIEW LETTERS

On the Range of Water Structure Models Compatible with X-ray and Neutron Diffraction Data

(2009) Kjartan T. Wikfeldt et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Sensitivity of x-ray absorption spectroscopy to hydrogen bond topology

(2009) D. Nordlund et al.   PHYSICAL REVIEW B

X-ray absorption spectra of hexagonal ice and liquid water by all-electron Gaussian and augmented plane wave calculations

(2008) Marcella Iannuzzi   JOURNAL OF CHEMICAL PHYSICS

Accurate Density Functional Calculations of Near-Edge X-Ray and Optical Absorption Spectra of Liquid Water Using Nonperiodic Boundary Conditions: The Role of Self-Interaction and Long-Range Effects

(2008) Giuseppe Brancato et al.   PHYSICAL REVIEW LETTERS

X-Ray Raman Spectroscopic Study of Water in the Condensed Phases

(2008) John S. Tse et al.   PHYSICAL REVIEW LETTERS