The Structure of the First Coordination Shell in Liquid Water

Philippe Wernet, Dennis Nordlund, Uwe Bergmann, +9

Science

Materials ScienceX-ray CrystallographyCrystal StructureMolecular DynamicsEngineering +13

Modern quantum chemistry with [Open]Molcas

Francesco Aquilante, Jochen Autschbach, Alberto Baiardi, +36

The Journal of Chemical Physics

Magnetic PropertiesChemical ApplicationsEngineeringPhysicsNatural Sciences +7

Electronic Structure of TiO₂/CH₃NH₃PbI₃ Perovskite Solar Cell Interfaces

Rebecka Lindblad, Dongqin Bi, Byung‐wook Park, +6

The Journal of Physical Chemistry Letters

EngineeringChemical CompositionHalide PerovskitesPhoto-electrochemical CellChemistry +17

Experimental evidence for sub-3-fs charge transfer from an aromatic adsorbate to a semiconductor

Joachim Schnadt, P. A. Brühwiler, L. Patthey, +9

Nature

SemiconductorsSub-3-fs Charge TransferEngineeringExperimental EvidencePhysics +6

Orbital-specific mapping of the ligand exchange dynamics of Fe(CO)5 in solution

Philippe Wernet, Kristjan Kunnus, Ida Josefsson, +18

Nature

MagnetismInorganic ChemistryFerromagnetismEngineeringTheoretical Inorganic Chemistry +8

Two Dimensional Ice Adsorbed on Mica Surface

Michael Odelius, Marco Bernasconi, Michele Parrinello

Physical Review Letters

EngineeringWettingChemistryMolecular DynamicsNumerical Simulation +14

Ab Initio Calculations of X-ray Spectra: Atomic Multiplet and Molecular Orbital Effects in a Multiconfigurational SCF Approach to the L-Edge Spectra of Transition Metal Complexes

Ida Josefsson, Kristjan Kunnus, Simon Schreck, +4

The Journal of Physical Chemistry Letters

L-edge X-ray AbsorptionX-ray SpectroscopyEngineeringComputational ChemistryChemistry +16

Large Angular Jump Mechanism Observed for Hydrogen Bond Exchange in Aqueous Perchlorate Solution

Minbiao Ji, Michael Odelius, Kelly J. Gaffney

Science

Water MoleculeMolecular KineticsEngineeringNatural SciencesChemical Bond +13

Mixed Molecular and Dissociative Water Adsorption on MgO[100]

Michael Odelius

Physical Review Letters

Inorganic ChemistryEngineeringDissociation BarrierSurface ChemistrySurface Science +12

Electronic Structure of CH₃NH₃PbX₃ Perovskites: Dependence on the Halide Moiety

Rebecka Lindblad, Naresh K. Jena, Bertrand Philippe, +11

The Journal of Physical Chemistry C

EngineeringHalide PerovskitesChemistryElectronic StructureCh3nh3pbbr3 Perovskite +14