Notes

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e., possible reactions in the region of influence of the "ongoing reaction". Benchmarks on KMC simulations of NO x oxidation/reduction, yielded acceleration factors of up to 20, when comparing single-thread runs without caching to runs on 16 threads with caching, for simulations with a cluster expansion Hamiltonian that incorporates up to 8th-nearest-neighbor interactions.Ionization potentials (IPs) for MO3 and MO2 for M = U, Mo, W, and Nd have been predicted using the Feller-Peterson-Dixon (FPD) approach at the coupled cluster CCSD(T)/complete basis set level including additional corrections. The additional corrections are mostly small, with spin-orbit effects contributing less than 0.05 eV, except for NdO2 where the correction lowers the IP by 0.26 eV. Vazegepant manufacturer The IPs for UO3 and UO2 are calculated to be 9.59 and 6.09 eV, respectively. The calculated IPs for MoO3 and WO3 are very similar, 11.13 and 11.11 eV, respectively, and MoO2 and WO2 are 8.51 and 8.79 eV, respectively. MoO2 has a triplet ground state, whereas WO2 has a singlet ground state. The calculated IP for NdO2 is 7.90 eV. NdO3 does not achieve a high +VI formal oxidation state on the lanthanide and has an IP of 7.80 eV. These calculated IPs are expected to have error bars of ±0.04 eV.In the framework of the exact factorization of the time-dependent electron-nuclear wave function, we investigate the possibility of solving the nuclear time-dependent Schrödinger equation based on trajectories. The nuclear equation is separated in a Hamilton-Jacobi equation for the phase of the wave function, and a continuity equation for its (squared) modulus. For illustrative adiabatic and nonadiabatic one-dimensional models, we implement a procedure to follow the evolution of the nuclear density along the characteristics of the Hamilton-Jacobi equation. Those characteristics are referred to as quantum trajectories, since they are generated via ordinary differential equations similar to Hamilton's equations, but including the so-called quantum potential, and they can be used to reconstruct exactly the quantum-mechanical nuclear wave function, provided infinite initial conditions are propagated in time.The electronic absorption (EA), circular dichroism (ECD), and anisotropy spectra of the l-valine zwitterion and d-glyceraldehyde are calculated by time-dependent density functional theory (TDDFT) with the M06-2X and B3LYP functionals. It is found that the absorption and ECD spectra from TDDFT/M06-2X agree well with experimental results measured from the amorphous film of l-valine. Moreover, the calculations reproduce all three major peaks observed in the experimental anisotropy spectra. For d-glyceraldehyde, the TDDFT/M06-2X calculations indicate that the excitation wavelengths of the first excited state of 32 stable conformers distribute from 288 to 322 nm, giving rise to two ECD peaks with opposite signs centered at 288 and 322 nm. The very weak absorption of the first excited state (S1) induces two high peaks in the anisotropy spectra of d-glyceraldehyde, which should be seen in future experimental studies.A family of thiophene oligomers with lengths of 3, 4, 5, 6, and 8 units were synthesized and end-capped with a strongly coupled naphthalimide acceptor (TnNIF) which produces an emissive intramolecular charge-transfer state. A thorough photophysical study was performed on the oligomers including UV-vis absorption, fluorescence, and picosecond transient absorption spectroscopy to investigate the effect of thiophene oligomer length/donor strength and solvent polarity on the intramolecular charge-transfer properties. In hexane, the TnNIF compounds behave in a manner similar to that of oligothiophenes as fluorescence from a local singlet excited state and intersystem crossing to the triplet state dominates the excited-state dynamics. Interestingly, the excited-state dynamics become much more complicated with increasing solvent polarity, from ether to acetone, where emission from a charge-transfer state (δ+TnNIF-δ) and quenching from a charge-separated state (•+TnNIF-•) become competitive. A mechanism is proposed that consists of a four-state diagram including a locally excited singlet state (1TnNIF), a triplet state (3TnNIF), an emissive charge-transfer state, and a nonemissive charge-separated state. The population of each of these states is highly dependent on both the thiophene oligomer length and solvent polarity which results in a mixture of excited states.We present a detailed comparison of two high-fidelity approaches for simulating non-equilibrium chemical processes in gases the state-to-state master equation (StS-ME) and the direct molecular simulation (DMS) methods. The former is a deterministic method, which relies on the pre-computed kinetic database for the N2-N system based on the NASA Ames ab initio potential energy surface (PES) to describe the evolution of the molecules' internal energy states through a system of master equations. The latter is a stochastic interpretation of molecular dynamics relying exclusively on the same ab initio PES. It directly tracks the microscopic gas state through a particle ensemble undergoing a sequence of collisions. We study a mixture of nitrogen molecules and atoms forced into strong thermochemical non-equilibrium by sudden exposure of rovibrationally cold gas to a high-temperature heat bath. We observe excellent agreement between the DMS and StS-ME predictions for the transfer rates of translational into rotational and vibrational energy, as well as of dissociation rates across a wide range of temperatures. Both methods agree down to the microscopic scale, where they predict the same non-Boltzmann population distributions during quasi-steady-state dissociation. Beyond establishing the equivalence of both methods, this cross-validation helped in reinterpreting the NASA Ames kinetic database and resolve discrepancies observed in prior studies. The close agreement found between the StS-ME and DMS methods, whose sole model inputs are the PESs, lends confidence to their use as benchmark tools for studying high-temperature air chemistry.Organic light-emitting diodes (OLEDs) have been of significant interest because of their superior performance and low cost of production. Thermally activated delayed fluorescence (TADF) has attracted significant interest in the OLED technology because it improves the efficiency of OLEDs by harvesting triplet excitons. Therefore, the accurate computation of singlet-triplet transition energies (ΔES1-T1) of charge-transfer molecules is very important. However, the accurate computation of the ΔES1-T1 values is a challenging problem for single-reference methods because of the multireference character of excited states. In this research, an assessment of density-fitted second-order quasidegenerate perturbation theory (DF-QDPT2) [Bozkaya, U.; J. Chem. Theory Comput.2019,15, 4415-4429] for singlet-triplet transition energies (ΔES1-T1) of charge-transfer compounds is presented. The performance of the DF-QDPT2 method has been compared with those of several density-functional theory functionals, such as B3LYP, PBE0, M06-2X, ωB97X-D, and MN15; density-fitted state-averaged CASSCF (DF-SA-CASSCF); and single-state single-reference second-order perturbation theory (SS-SR-CASPT2) methods.
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