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Advanced quantum and semiclassical methods for simulating photoinduced molecular dynamics and spectroscopy
Molecular‐level understanding of photoinduced processes is critically important for
breakthroughs in transformative technologies utilizing light, ranging from photomedicine to …
breakthroughs in transformative technologies utilizing light, ranging from photomedicine to …
Perspective on Theoretical and Experimental Advances in Atmospheric Photochemistry
Research that explores the chemistry of Earth's atmosphere is central to the current
understanding of global challenges such as climate change, stratospheric ozone depletion …
understanding of global challenges such as climate change, stratospheric ozone depletion …
[HTML][HTML] Representation and conservation of angular momentum in the Born–Oppenheimer theory of polyatomic molecules
This paper concerns the representation of angular momentum operators in the Born–
Oppenheimer theory of polyatomic molecules and the various forms of the associated …
Oppenheimer theory of polyatomic molecules and the various forms of the associated …
A Discrete-Variable Local Diabatic Representation of Conical Intersection Dynamics
Conical intersections (CIs) are ubiquitous in polyatomic molecules and are responsible for a
wide range of phenomena in photochemistry and photophysics. Modeling the conical …
wide range of phenomena in photochemistry and photophysics. Modeling the conical …
Nonadiabatic conical intersection dynamics in the local diabatic representation with Strang splitting and Fourier basis
We develop and implement an exact conical intersection nonadiabatic wave packet
dynamics method that combines the local diabatic representation, Strang splitting for the …
dynamics method that combines the local diabatic representation, Strang splitting for the …
Interexcited State Photophysics I: Benchmarking Density Functionals for Computing Nonadiabatic Couplings and Internal Conversion Rate Constants
We present the first benchmarking study of nonadiabatic matrix coupling elements
(NACMEs) calculated using different density functionals. Using the S 1→ S 0 transition in …
(NACMEs) calculated using different density functionals. Using the S 1→ S 0 transition in …
[HTML][HTML] Search for long-lasting electronic coherence using on-the-fly ab initio semiclassical dynamics
Using a combination of high-level ab initio electronic structure methods with efficient on-the-
fly semiclassical evaluation of nuclear dynamics, we performed a massive scan of small …
fly semiclassical evaluation of nuclear dynamics, we performed a massive scan of small …
A trajectory surface hop** study of the vibration-induced autodetachment dynamics of the 1-nitropropane anion
K Issler, R Mitric, J Petersen - Theoretical Chemistry Accounts, 2023 - Springer
In this study, we investigate the autodetachment dynamics of the 1-nitropropane anion after
vibrational excitation of the energetically lowest C–H stretching mode using our recently …
vibrational excitation of the energetically lowest C–H stretching mode using our recently …
[HTML][HTML] The parallel-transported (quasi)-diabatic basis
This article concerns the use of parallel transport to create a diabatic basis. The advantages
of the parallel-transported basis include the facility with which Taylor series expansions can …
of the parallel-transported basis include the facility with which Taylor series expansions can …
Structure, dynamics and reactivity of low-oxidation state iron complexes in solution studied by ab initio molecular dynamics simulations and advanced quantum …
MR Coates - 2022 - diva-portal.org
Third row (3d) metals, such as iron, are cheap, Earth abundant metals with low toxicity to
humans and the environment [3]. Transition metal (TM) photochemistry involving 3d metals …
humans and the environment [3]. Transition metal (TM) photochemistry involving 3d metals …