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Equation-of-Motion Methods for the Calculation of Femtosecond Time-Resolved 4-Wave-Mixing and N-Wave-Mixing Signals
Femtosecond nonlinear spectroscopy is the main tool for the time-resolved detection of
photophysical and photochemical processes. Since most systems of chemical interest are …
photophysical and photochemical processes. Since most systems of chemical interest are …
Nucleic acids as a playground for the computational study of the photophysics and photochemistry of multichromophore assemblies
L Martínez Fernández, F Santoro… - Accounts of Chemical …, 2022 - ACS Publications
Conspectus The interaction between light and multichromophoric assemblies (MCAs) is the
primary event of many fundamental processes, from photosynthesis to organic photovoltaics …
primary event of many fundamental processes, from photosynthesis to organic photovoltaics …
Artificial-intelligence-enhanced on-the-fly simulation of nonlinear time-resolved spectra
Time-resolved spectroscopy is an important tool for unraveling the minute details of
structural changes in molecules of biological and technological significance. The nonlinear …
structural changes in molecules of biological and technological significance. The nonlinear …
Rational Design of Color‐Pure Blue Organic Emitters by Poly‐Heteroaromatic Omni‐Delocalization
Current research on organic light emitters which utilize multiple resonance‐induced
thermally activated delayed fluorescence (MR‐TADF) materials is gaining significant interest …
thermally activated delayed fluorescence (MR‐TADF) materials is gaining significant interest …
Generalized semiclassical Ehrenfest method: A route to wave function-free photochemistry and nonadiabatic dynamics with only potential energies and gradients
Y Shu, DG Truhlar - Journal of Chemical Theory and Computation, 2024 - ACS Publications
We reconsider recent methods by which direct dynamics calculations of electronically
nonadiabatic processes can be carried out while requiring only adiabatic potential energies …
nonadiabatic processes can be carried out while requiring only adiabatic potential energies …
Surface hop** modeling of charge and energy transfer in active environments
An active environment is any atomic or molecular system changing a chromophore's
nonadiabatic dynamics compared to the isolated molecule. The action of the environment on …
nonadiabatic dynamics compared to the isolated molecule. The action of the environment on …
On-the-Fly Simulation of Two-Dimensional Fluorescence–Excitation Spectra
Two-dimensional (2D) fluorescence-excitation (2D-FLEX) spectroscopy is a recently
proposed nonlinear femtosecond technique for the detection of photoinduced dynamics. The …
proposed nonlinear femtosecond technique for the detection of photoinduced dynamics. The …
The role of aqueous solvation on the intersystem crossing of nitrophenols
The photochemistry of nitrophenols is a source of smog as nitrous acid is formed from their
photolysis. Nevertheless, computational studies of the photochemistry of these widespread …
photolysis. Nevertheless, computational studies of the photochemistry of these widespread …
Environmentally driven symmetry breaking quenches dual fluorescence in proflavine
Nonadiabatic couplings between several electronic excited states are ubiquitous in many
organic chromophores and can significantly influence optical properties. A recent …
organic chromophores and can significantly influence optical properties. A recent …
The quest to simulate excited-state dynamics of transition metal complexes
JP Zobel, L González - JACS Au, 2021 - ACS Publications
This Perspective describes current computational efforts in the field of simulating
photodynamics of transition metal complexes. We present the typical workflows and feature …
photodynamics of transition metal complexes. We present the typical workflows and feature …