Non-adiabatic excited-state molecular dynamics: Theory and applications for modeling photophysics in extended molecular materials
Optically active molecular materials, such as organic conjugated polymers and biological
systems, are characterized by strong coupling between electronic and vibrational degrees of …
systems, are characterized by strong coupling between electronic and vibrational degrees of …
Coherent two-dimensional and broadband electronic spectroscopies
Over the past few decades, coherent broadband spectroscopy has been widely used to
improve our understanding of ultrafast processes (eg, photoinduced electron transfer, proton …
improve our understanding of ultrafast processes (eg, photoinduced electron transfer, proton …
Discovery and characterization of an acridine radical photoreductant
Photoinduced electron transfer (PET) is a phenomenon whereby the absorption of light by a
chemical species provides an energetic driving force for an electron-transfer reaction,,–. This …
chemical species provides an energetic driving force for an electron-transfer reaction,,–. This …
Accurate Computation of the Absorption Spectrum of Chlorophyll a with Pair Natural Orbital Coupled Cluster Methods
The ability to accurately compute low-energy excited states of chlorophylls is critically
important for understanding the vital roles they play in light harvesting, energy transfer, and …
important for understanding the vital roles they play in light harvesting, energy transfer, and …
Ultrafast laser spectroscopy uncovers mechanisms of light energy conversion in photosynthesis and sustainable energy materials
The invention of the laser in 1960 gave us the ruby laser, which generally produced chaotic
pulses of light. Six years later, in 1966, a concept called passive mode-locking applied to …
pulses of light. Six years later, in 1966, a concept called passive mode-locking applied to …
Ultrafast anisotropy decay reveals structure and energy transfer in supramolecular aggregates
Chlorosomes from green bacteria perform the most efficient light capture and energy
transfer, as observed among natural light-harvesting antennae. Hence, their unique …
transfer, as observed among natural light-harvesting antennae. Hence, their unique …
S pai NN: equivariant message passing for excited-state nonadiabatic molecular dynamics
Excited-state molecular dynamics simulations are crucial for understanding processes like
photosynthesis, vision, and radiation damage. However, the computational complexity of …
photosynthesis, vision, and radiation damage. However, the computational complexity of …
Half-broadband two-dimensional electronic spectroscopy with active noise reduction
Two-dimensional electronic spectroscopy (2DES) provides detailed insight into coherent
ultrafast molecular dynamics in the condensed phase. Here we report a referenced …
ultrafast molecular dynamics in the condensed phase. Here we report a referenced …
The development and applications of multidimensional biomolecular spectroscopy illustrated by photosynthetic light harvesting
The parallel and synergistic developments of atomic resolution structural information, new
spectroscopic methods, their underpinning formalism, and the application of sophisticated …
spectroscopic methods, their underpinning formalism, and the application of sophisticated …
A Computational Study of the Electronic Energy and Charge Transfer Rates and Pathways in the Tetraphenyldibenzoperiflanthene/Fullerene Interfacial Dyad
The electronic transition rates and pathways underlying interfacial charge separation in
tetraphenyldibenzoperiflanthene: fullerene (DBP: C70) blends are investigated …
tetraphenyldibenzoperiflanthene: fullerene (DBP: C70) blends are investigated …