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Electronic circular dichroism (ECD) is a powerful spectroscopy method for investigating chiral properties at the molecular level. ECD calculations with the commonly used linear-response time-dependent density functional theory (LR-TDDFT) framework can be prohibitively costly for large systems. To alleviate this problem, we present here an ECD implementation within the projector augmented-wave method in a real-time-propagation TDDFT framework in the open-source GPAW code. Our implementation supports both local atomic basis sets and real-space finite-difference representations of wave functions. We benchmark our implementation against an existing LR-TDDFT implementation in GPAW for small chiral molecules. We then demonstrate the efficiency of our local atomic basis set implementation for a large hybrid nanocluster and discuss the chiroptical properties of the cluster.It is still challenging to accurately qualify the rate coefficients for vibrationally excited molecules in experiment. In particular, for the energy transfer between HF (v = 7) and D2 (v = 0), which is a prototype for near resonant collisional transfer of vibrational excitation from one molecule to the other, the two available experimental results of rate coefficients contradict each other by a factor of nearly 20. In order to benchmark these data, in this work, the rate coefficients of vibration-vibration energy transfer processes of this system at temperatures ranging from 100 to 1500 K were calculated by employing the coupled-states approximation based on our recently developed full-dimensional ab initio intermolecular potential energy surface. The state-to-state rate coefficients were found to follow the general energy gap law. The calculated total vibration-vibration energy transfer rate coefficients decrease with the increase in the angular momentum of HF at most temperatures. The vibrational relaxation rate coefficient decreases monotonously with the temperature, and the calculated result of 8.1 × 10-11 cm3 mol-1 s-1 at room temperature is in very good agreement with the experimental value reported by Dzelzkalns and Kaufman [J. Chem. Phys. 77, 3508 (1982)].We report a production-level implementation of the equation-of-motion (EOM) coupled-cluster (CC) method with double electron-attaching (DEA) EOM operators of 2p and 3p1h types, EOM-DEA-CCSD. This ansatz, suitable for treating electronic structure patterns that can be described as two-electrons-in-many orbitals, represents a useful addition to the EOM-CC family of methods. Nirogacestat We analyze the performance of EOM-DEA-CCSD for energy differences and molecular properties. By considering reduced quantities, such as state and transition one-particle density matrices, we compare EOM-DEA-CCSD wave functions with wave functions computed by other EOM-CCSD methods. The benchmarks illustrate that EOM-DEA-CCSD is capable of treating diradicals, bond-breaking, and some types of conical intersections.We develop a trajectory-based approach for excited-state molecular dynamics simulations of systems subject to an external periodic drive. We combine the exact-factorization formalism, allowing us to treat electron-nuclear systems in nonadiabatic regimes, with the Floquet formalism for time-periodic processes. The theory is developed starting with the molecular time-dependent Schrödinger equation with the inclusion of an external periodic drive that couples to the system dipole moment. With the support of the Floquet formalism, quantum dynamics is approximated by combining classical-like, trajectory-based, nuclear evolution with electronic dynamics represented in the Floquet basis. The resulting algorithm, which is an extension of the coupled-trajectory mixed quantum-classical scheme for periodically driven systems, is applied to a model study, exactly solvable, with different field intensities.We present the Rate from Event Durations (RED) scheme, a new scheme that more efficiently calculates rate constants using the weighted ensemble path sampling strategy. This scheme enables rate-constant estimation from shorter trajectories by incorporating the probability distribution of event durations, or barrier-crossing times, from a simulation. We have applied the RED scheme to weighted ensemble simulations of a variety of rare-event processes that range in complexity residue-level simulations of protein conformational switching, atomistic simulations of Na+/Cl- association in explicit solvent, and atomistic simulations of protein-protein association in explicit solvent. Rate constants were estimated with up to 50% greater efficiency than the original weighted ensemble scheme. Importantly, our scheme accounts for the systematic error that results from statistical bias toward the observation of events with short durations and reweights the event duration distribution accordingly. The RED scheme is relevant to any simulation strategy that involves unbiased trajectories of similar length to the most probable event duration, including weighted ensemble, milestoning, and standard simulations as well as the construction of Markov state models.Advancing the practical applications of surface-modified nanoparticles requires that their dispersion in solvents can be controlled. The degree of dispersion depends on the affinity between surface-modified nanoparticles and solvents, which can be quantified using the work of adhesion at the interface. Herein, the affinity between a surface-modified inorganic solid and an organic solvent was evaluated by calculating the work of adhesion at the interface. The phantom-wall method, which is a thermodynamic route for evaluating the work of adhesion at an interface using molecular dynamics simulations, was applied to the decanoic acid-modified Al2O3/hexane interface. Molecular dynamics simulations were performed for flat interface systems to focus on the interactions between substances that affect the affinity on the surface. As a result, the surface coverage of decanoic acid was found to affect the work of adhesion, with a maximum value of 45.66 ± 0.75 mJ/m2 at a surface coverage of 75%. An analysis of the mass density profiles of Al2O3, decanoic acid, and hexane in the vicinity of the interface showed that the increase in the work of adhesion with the surface coverage was due to the penetration of hexane molecules into the decanoic acid layer on the Al2O3 surface.
My Website: https://www.selleckchem.com/products/pf-03084014-pf-3084014.html
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