OpenMolcas: From Source Code to Insight

Ignacio Fdez. Galván, Morgane Vacher, Ali Alavi, +60

Journal of Chemical Theory and Computation

Software MaintenanceEngineeringSoftware EngineeringComputational ChemistryChemistry +21

Modern quantum chemistry with [Open]Molcas

Francesco Aquilante, Jochen Autschbach, Alberto Baiardi, +36

The Journal of Chemical Physics

Magnetic PropertiesChemical ApplicationsEngineeringPhysicsNatural Sciences +7

Disentangling Transient Charge Density and Metal–Ligand Covalency in Photoexcited Ferricyanide with Femtosecond Resonant Inelastic Soft X-ray Scattering

Raphael M. Jay, Jesper Norell, Sebastian Eckert, +21

The Journal of Physical Chemistry Letters

Soft X-ray SpectroscopiesX-ray SpectroscopyEngineeringInorganic PhotochemistryChemistry +19

Ultrafast nonadiabatic dynamics probed by nitrogen K-edge absorption spectroscopy

Thomas Northey, Jesper Norell, Adam E. A. Fouda, +3

Physical Chemistry Chemical Physics

Localized Excited StateEngineeringAbsorption SpectroscopyComputational ChemistryElectronic Excited State +15

Ultrafast Independent N−H and N−C Bond Deformation Investigated with Resonant Inelastic X‐Ray Scattering

Sebastian Eckert, Jesper Norell, Piter S. Miedema, +14

Angewandte Chemie International Edition

Fingerprints of electronic, spin and structural dynamics from resonant inelastic soft X-ray scattering in transient photo-chemical species

Jesper Norell, Raphael M. Jay, Markus Hantschmann, +7

Physical Chemistry Chemical Physics

The nature of frontier orbitals under systematic ligand exchange in (pseudo-)octahedral Fe(<scp>ii</scp>) complexes

Raphael M. Jay, Sebastian Eckert, Mattis Fondell, +7

Physical Chemistry Chemical Physics

Emergent friction in two-dimensional Frenkel-Kontorova models

Jesper Norell, A. Fasolino, Astrid S. de Wijn

Physical review. E

EngineeringFluid MechanicsMechanical EngineeringFriction AnisotropyDynamic Friction +15

T₁ Population as the Driver of Excited‐State Proton‐Transfer in 2‐Thiopyridone

Sebastian Eckert, Jesper Norell, Raphael M. Jay, +4

Chemistry - A European Journal

<i>Ab initio</i> simulations of complementary K-edges and solvatization effects for detection of proton transfer in aqueous 2-thiopyridone

Jesper Norell, Sebastian Eckert, Benjamin E. Van Kuiken, +2

The Journal of Chemical Physics

EngineeringBiochemistryComplementary K-edgesLocal ProtonationSpectroscopy +13