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New approaches to study excited states in density functional theory: general discussion
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On the interplay of solvent and conformational effects in simulated excited-state dynamics of a copper phenanthroline photosensitizer
Copper(I) bis-phenanthroline complexes represent Earth-abundant alternatives to ruthenium-based sensitizers for solar energy conversion …
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Variational Calculations of Excited States Via Direct Optimization of Orbitals in DFT
A direct optimization method for obtaining excited electronic states using density functionals is presented. It involves selective …
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Variational Density Functional Calculations of Excited States via Direct Optimization
A direct optimization method for obtaining excited electronic states using density functionals is presented. A direct optimization …
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Excited-State Solvation Structure of Transition Metal Complexes from Molecular Dynamics Simulations and Assessment of Partial Atomic Charge Methods
In this work, we investigate the excited-state solute and solvation structure of [Ru(bpy)3]2+, [Fe(bpy)3]2+, [Fe(bmip)2]2+ and …
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Theoretical Evidence of Solvent-Mediated Excited-State Dynamics in a Functionalized Iron Sensitizer
The solvent-mediated excited-state dynamics of the COOH- functionalized Fe-carbene photosensitizer [Fe(bmicp)2]2+ (bmicp = 2,6-bis(3- …
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Ultrafast X-Ray Scattering Measurements of Coherent Structural Dynamics on the Ground-State Potential Energy Surface of a Diplatinum Molecule
We report x-ray free electron laser experiments addressing ground-state structural dynamics of the diplatinum anion Pt2POP4 following …
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Anisotropy enhanced X-ray scattering from solvated transition metal complexes research papers
Time-resolved X-ray scattering patterns from photoexcited molecules in solution are in many cases anisotropic at the ultrafast time …
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Solution structure and ultrafast vibrational relaxation of the PtPOP complex revealed by ∆SCF-QM/MM Direct Dynamics simulations
Recent ultrafast experiments have unveiled the time scales of vibrational cooling and decoherence upon photoexcitation of the …
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Grid-Based Projector Augmented Wave (GPAW) Implementation of Quantum Mechanics/Molecular Mechanics (QM/MM) Electrostatic Embedding and Application to a Solvated Diplatinum Complex
A multiscale density functional theory–quantum mechanics/molecular mechanics (DFT-QM/MM) scheme is presented, based on an efficient …
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