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

The OpenMolcas <i>Web</i> : A Community-Driven Approach to Advancing Computational Chemistry

Giovanni Li Manni, Ignacio Fdez. Galván, Ali Alavi, +105

Journal of Chemical Theory and Computation

Efficient and Flexible Computation of Many-Electron Wave Function Overlaps

Felix Plasser, Matthias Ruckenbauer, Sebastian Mai, +3

Journal of Chemical Theory and Computation

Numerical AnalysisEngineeringComputational ChemistryWave Function OverlapsNumerical Computation +16

The origin of efficient triplet state population in sulfur-substituted nucleobases

Sebastian Mai, Marvin Pollum, Lara Martínez‐Fernández, +5

Nature Communications

Intersystem Crossing Pathways in the Noncanonical Nucleobase 2-Thiouracil: A Time-Dependent Picture

Sebastian Mai, Philipp Marquetand, Leticia González

The Journal of Physical Chemistry Letters

Molecular BiologyOptogeneticsIntersystem Crossing PathwaysRedox BiologyDeactivation Mechanism +20

Highly efficient surface hopping dynamics using a linear vibronic coupling model

Felix Plasser, Sandra Gómez, Maximilian F. S. J. Menger, +2

Physical Chemistry Chemical Physics

EngineeringFluid MechanicsExcitation Energy TransferComputational ChemistryComputational Mechanics +15

Benzophenone Ultrafast Triplet Population: Revisiting the Kinetic Model by Surface-Hopping Dynamics

Marco Marazzi, Sebastian Mai, Daniel Roca‐Sanjuán, +4

The Journal of Physical Chemistry Letters

EngineeringMolecular BiologyExcitation Energy TransferComputational ChemistryChemistry +19

Ultrafast intersystem crossing dynamics in uracil unravelled by<i>ab initio</i>molecular dynamics

Martin Richter, Sebastian Mai, Philipp Marquetand, +1

Physical Chemistry Chemical Physics

EngineeringExcitation Energy TransferComputational ChemistryElectronic Excited StateMolecular Dynamics +15

Electronic and Structural Elements That Regulate the Excited-State Dynamics in Purine Nucleobase Derivatives

Carlos E. Crespo‐Hernández, Lara Martínez‐Fernández, Clemens Rauer, +6

Journal of the American Chemical Society

Localized Excited StateEngineeringMolecular BiologyExcitation Energy TransferComputational Chemistry +17

Surface Hopping Dynamics on Vibronic Coupling Models

J. Patrick Zobel, Moritz Heindl, Felix Plasser, +2

Accounts of Chemical Research