A first-principle calculation of the XANES spectrum of Cu2+ in water

A high-resolution XAS study of aqueous Cu(II) in liquid and frozen solutions: Pyramidal, polymorphic, and non-centrosymmetric

(2015) Patrick Frank et al.   JOURNAL OF CHEMICAL PHYSICS

Copper–zinc cross-modulation in prion protein binding

(2014) Francesco Stellato et al.   EUROPEAN BIOPHYSICS JOURNAL WITH BIOPHYSICS LETTERS

Aqueous Transition-Metal Cations as Impurities in a Wide Gap Oxide: The Cu2+/Cu+ and Ag2+/Ag+ Redox Couples Revisited

(2014) Xiandong Liu et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Classical Electrostatics for Biomolecular Simulations

(2013) G. Andrés Cisneros et al.   CHEMICAL REVIEWS

New Insights into Metal Interactions with the Prion Protein: EXAFS Analysis and Structure Calculations of Copper Binding to a Single Octarepeat from the Prion Protein

(2013) Alex McDonald et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Revised self-consistent continuum solvation in electronic-structure calculations

(2012) Oliviero Andreussi et al.   JOURNAL OF CHEMICAL PHYSICS

Modeling Copper Binding to the Amyloid-β Peptide at Different pH: Toward a Molecular Mechanism for Cu Reduction

(2012) Sara Furlan et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Probing the Structure of Salt Water under Confinement with First-Principles Molecular Dynamics and Theoretical X-ray Absorption Spectroscopy

(2012) Heather J. Kulik et al.   Journal of Physical Chemistry Letters

K-edge x-ray absorption spectra in transition-metal oxides beyond the single-particle approximation: Shake-up many-body effects

(2012) M. Calandra et al.   PHYSICAL REVIEW B

Zinc modulates copper coordination mode in prion protein octa-repeat subdomains

(2011) Francesco Stellato et al.   EUROPEAN BIOPHYSICS JOURNAL WITH BIOPHYSICS LETTERS

Zn induced structural aggregation patterns of β-amyloid peptides by first-principle simulations and XAS measurements

(2011) Paolo Giannozzi et al.   Metallomics

Local Effects in the X-ray Absorption Spectrum of Salt Water

(2010) Heather J. Kulik et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Dynamic Investigation of Protein Metal Active Sites: Interplay of XANES and Molecular Dynamics Simulations

(2010) Paola D’Angelo et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Hydration mechanisms of Cu2+: tetra-, penta- or hexa-coordinated?

(2010) Xiandong Liu et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Parameter-free calculations of X-ray spectra with FEFF9

(2010) John J. Rehr et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Hydrated metal ions in aqueous solution: How regular are their structures?

(2010) Ingmar Persson   PURE AND APPLIED CHEMISTRY

An XAS study of the sulfur environment in human neuromelanin and its synthetic analogs

(2009) Pier Raimondo Crippa et al.   EUROPEAN BIOPHYSICS JOURNAL WITH BIOPHYSICS LETTERS

Computational Study of Copper(II) Complexation and Hydrolysis in Aqueous Solutions Using Mixed Cluster/Continuum Models

(2009) Vyacheslav S. Bryantsev et al.   JOURNAL OF PHYSICAL CHEMISTRY A

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

(2009) Paolo Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

First-principles calculations of x-ray absorption in a scheme based on ultrasoft pseudopotentials: Fromα-quartz to high-Tccompounds

(2009) Christos Gougoussis et al.   PHYSICAL REVIEW B

Intrinsic charge transfer gap in NiO fromNi K-edge x-ray absorption spectroscopy

(2009) C. Gougoussis et al.   PHYSICAL REVIEW B

The Structure of the Amyloid-β Peptide High-Affinity Copper II Binding Site in Alzheimer Disease

(2008) Victor A. Streltsov et al.   BIOPHYSICAL JOURNAL

Identifying the Minimal Copper- and Zinc-binding Site Sequence in Amyloid-β Peptides

(2008) Velia Minicozzi et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Modeling the interplay of glycine protonation and multiple histidine binding of copper in the prion protein octarepeat subdomains

(2008) Francesco Guerrieri et al.   JOURNAL OF BIOLOGICAL INORGANIC CHEMISTRY

Cuaq+/Cuaq2+Redox Reaction Exhibits Strong Nonlinear Solvent Response Due to Change in Coordination Number

(2008) Jochen Blumberger   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY