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Efficient Amino Acid Conformer Search with Bayesian Optimization

This work combines active-learning Bayesian optimization (BO) algorithms with quantum chemistry methods to address the challenge of finding low-energy molecular conformers and shows that the procedure is both efficient and accurate.
PubMed (opens in a new tab)

Optical Properties of Silver-Mediated DNA from Molecular Dynamics and Time Dependent Density Functional Theory

A combined quantum mechanics/molecular mechanics (QM/MM) molecular dynamics and time-dependent density functional (TDDFT) study of metal-mediated deoxyribonucleic acid (M-DNA) nanostructures and guidance for future computational investigations of other Ag+-mediated DNA species is provided.
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Real-time time-dependent density functional theory implementation of electronic circular dichroism applied to nanoscale metal-organic clusters.

This work presents an ECD implementation within the projector augmented-wave method in a real-time-propagation TDDFT framework in the open-source GPAW code that supports both local atomic basis sets and real-space finite-difference representations of wave functions.
PubMed (opens in a new tab)

Absolute configuration retention of a configurationally labile ligand during dynamic processes of thiolate protected gold clusters

It is demonstrated that during cluster racemization and/or ligand exchange between clusters, the R/S-BiDi ligand is sufficiently confined, thus preventing its Racemization, and exclude the possibility that the ligand desorbs from the cluster surface.
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Thermodynamic properties of dilute HBr(aq) and HI(aq)

Author: Esko Makkonen Supervisor: D. Sc. (Tech.), docent Jaakko Partanen Title: Thermodynamic properties of dilute HBr(aq) and HI(aq)

Efficient Cysteine Conformer Search with Bayesian Optimization

Active-learning Bayesian optimization algorithms with quantum chemistry methods are combined to address the challenge of finding low-energy molecular conformers and it is shown that the procedure is both efficient and accurate.
arXiv (opens in a new tab)

Silver-Stabilized Guanine Duplex: Structural and Optical Properties.

It is found that the left- or right-handed disposition of bases in the structure has a decisive effect on the signs of the ECD, and it is concluded that G2-Ag2+-G2 is left-hand-oriented, and extrapolation of this orientation to longer strands gives rise to a left- hand-oriented parallel helix stabilized by interplanar H bonds.
PubMed (opens in a new tab)

Re-evaluation of Activity Coefficients in Dilute Aqueous Hydrobromic and Hydriodic Acid Solutions at Temperatures from 0 to 60 °C

Simple two-parameter Hückel equations can be used for the calculation of the activity coefficients in aqueous hydrobromic and hydriodic acid solutions at temperatures from 0 to 60 °C and from 0 to 50…
Springer Nature (opens in a new tab)
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