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17O NMR studies of organic and biological molecules in aqueous solution and in the solid state
(Elsevier BV, 2019-10-01)
This review describes the latest developments in the field of 17O NMR spectroscopy of organic and biological molecules both in aqueous solution and in the solid state. In the first part of the review, a general theoretical ...
Fac vs Mer Selection in Octahedral Complexes of the N‑Benzyl- Substituted Triazolylpyridine Diad with Labile Metal Ions (Zinc(II), Iron(II), and Nickel(II))
(American Chemical Society, 2018-02-08)
Pseudo-octahedral complexes built on chelating ligands offer valuable isomeric properties such as the formation of fac vs mer isomers, and lambda vs delta enantiomers. This article discusses factors guiding the fac vs mer ...
Enantioselective Rhodium-Catalyzed Allylic Alkylation of β,γ-Unsaturated α-Amino Nitriles: Synthetic Homoenolate Equivalents
(2019-04-07)
An enantioselective rhodium-catalyzed allylic alkylation of β,γ-unsaturated α-amino nitriles is described. This protocol provides a novel approach for the construction of β-stereogenic carbonyl derivatives via the catalytic ...
Neural Networks vs Gaussian Process Regression for Representing Potential Energy Surfaces: a Comparative Study of Fit Quality and Vibrational Spectrum Accuracy
(2018)
For molecules with more than three atoms, it is difficult to fit or interpolate a potential energy surface (PES) from a small number of (usually ab initio) energies at points. Many methods have been proposed in recent ...
An Improved Route for the Synthesis of Guanine Quadruplex Ligand
(Thieme Stuttgart-New York, 2018-04-24)
The recognition of non-canonical DNA and RNA architectures such as guanine quadruplexes by small molecule ligands has become a promising strategy for anticancer and antiviral applications in recent years, leading to an ...
Using Monomer Vibrational Wavefunctions to Compute Numerically Exact (12D) Rovibrational Levels of Water Dimer
(2017)
We compute numerically exact rovibrational levels of water dimer, with 12 vibrational coordinates, on the accurate CCpol-8sf ab initio flexible monomer potential energy surface[J. Chem. Phys. 137, 014305 (2012)]. It does ...
Full-Dimensional Calculations of Rovibrational Levels of Five-Atom Molecules Using Two Different Strategies: Applications to CH4, CHD3, CH3D and CH3F
(2018)
Quantum mechanical calculations of ro-vibrational energies of CH4, CHD3, CH3D, and CH3F were made with two different numerical approaches. Both use polyspherical coordinates. The computed energy levels agree, confirming the ...
Transparent Omniphobic Coating with Glass-Like Wear Resistance and Polymer-Like Bendability
(Wiley, 2019-07-02)
Transparent omniphobic or anti-smudge coatings with glass-like wear resistance and polymer-like bendability have many potential applications but there are no reports of such materials. We Report herein a molecular composite ...
Using an Iterative Eigensolver and Intertwined Rank Reduction to Compute Vibrational Spectra of Molecules With More Than a Dozen Atoms: Uracil and Naphthalene
(2017-02-10)
We use a direct product basis, basis vectors computed by evaluating matrix-vector products, and rank reduction to calculate vibrational energy levels of uracil and naphthalene, with 12 and 18 atoms, respectively. A matrix ...
Redundant Coordinates in Quantum Mechanics
(2018)
We present a kinetic energy operator and inner product that can be used to solve the Schroedinger equation in redundant coordinates. The goal is to develop equations and a computational procedure that can be used with N ...