A. Daniel Boese
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View article: Investigation of the Binding of the Macrolide Antibiotic Telithromycin to Human Serum Albumin by NMR Spectroscopy
Investigation of the Binding of the Macrolide Antibiotic Telithromycin to Human Serum Albumin by NMR Spectroscopy Open
The macrolide antibiotic telithromycin was developed to avoid common antibiotic resistances, yet it has been recently withdrawn from the European market due to severe side effects. Both side effects and the effectiveness of a drug can be r…
View article: Another Angle on Benchmarking Noncovalent Interactions
Another Angle on Benchmarking Noncovalent Interactions Open
For noncovalent interactions, the CCSD(T)-coupled cluster method is widely regarded as the "gold standard". With localized orbital approximations, benchmarks for ever larger complexes are being published, yet FN-DMC (fixed-node quantum Mon…
View article: Post-CCSD(T) corrections in the S66 noncovalent interactions benchmark
Post-CCSD(T) corrections in the S66 noncovalent interactions benchmark Open
For noncovalent interactions, it is generally assumed that CCSD(T) is nearly the exact solution within the 1-particle basis set. For the S66 noncovalent interactions benchmark, we present for the majority of species CCSDT and CCSDT(Q) corr…
View article: Understanding the Carbyne Formation from C<sub>2</sub>H<sub>2</sub> Complexes
Understanding the Carbyne Formation from C<sub>2</sub>H<sub>2</sub> Complexes Open
Nature chooses a high-valent tungsten center at the active site of the enzyme acetylene hydratase to facilitate acetylene hydration to acetaldehyde. However, the reactions of tungsten-coordinated acetylene are still not well understood, wh…
View article: The seventh blind test of crystal structure prediction: structure ranking methods
The seventh blind test of crystal structure prediction: structure ranking methods Open
A seventh blind test of crystal structure prediction has been organized by the Cambridge Crystallographic Data Centre. The results are presented in two parts, with this second part focusing on methods for ranking crystal structures in orde…
View article: Another Angle on Benchmarking Noncovalent Interactions
Another Angle on Benchmarking Noncovalent Interactions Open
For noncovalent interactions (NCIs), the CCSD(T) coupled cluster method is widely regarded as the `gold standard'. With localized orbital approximations, benchmarks for ever larger NCI complexes are being published; yet tantalizing evidenc…
View article: Dissociation Energies via Embedding Techniques
Dissociation Energies via Embedding Techniques Open
Due to the large number of interactions, evaluating interaction energies for large or periodic systems results in time-consuming calculations. Prime examples are liquids, adsorbates, and molecular crystals. Thus, there is a high demand for…
View article: The seventh blind test of crystal structure prediction: structure generation methods
The seventh blind test of crystal structure prediction: structure generation methods Open
A seventh blind test of crystal structure prediction was organized by the Cambridge Crystallographic Data Centre featuring seven target systems of varying complexity: a silicon and iodine-containing molecule, a copper coordination complex,…
View article: Supporting Data for: The V30 Benchmark Set for Anharmonic Vibrational Frequencies of Molecular Dimers
Supporting Data for: The V30 Benchmark Set for Anharmonic Vibrational Frequencies of Molecular Dimers Open
Intermolecular vibrations are extremely challenging to describe but are the most crucial part for determining entropy and hence free energies, and enable for instance the distinction between different crystal-packing arrangements of the sa…
View article: Closed-loop recyclability of a biomass-derived epoxy-amine thermoset by methanolysis
Closed-loop recyclability of a biomass-derived epoxy-amine thermoset by methanolysis Open
Epoxy resin thermosets (ERTs) are an important class of polymeric materials. However, owing to their highly cross-linked nature, they suffer from poor recyclability, which contributes to an unacceptable level of environmental pollution. Th…
View article: Tunable Self-Referenced Molecular Thermometers via Manipulation of Dual Emission in Platinum(II) Pyridinedipyrrolide Complexes
Tunable Self-Referenced Molecular Thermometers via Manipulation of Dual Emission in Platinum(II) Pyridinedipyrrolide Complexes Open
Optical temperature sensors based on self-referenced readout schemes such as the emission ratio and the decay time are crucial for a wide range of applications, with the former often preferred due to simplicity of instrumentation. This wor…
View article: Benchmarking Swaths of Intermolecular Interaction Components with Symmetry-Adapted Perturbation Theory
Benchmarking Swaths of Intermolecular Interaction Components with Symmetry-Adapted Perturbation Theory Open
A benchmark database for interaction energy components of various noncovalent interactions (NCIs) along their dissociation curve is one of the essential needs in theoretical chemistry, especially for the development of force fields and mac…
View article: Multimer Embedding Approach for Molecular Crystals up to Harmonic Vibrational Properties
Multimer Embedding Approach for Molecular Crystals up to Harmonic Vibrational Properties Open
Accurate calculations of molecular crystals are crucial for drug design and crystal engineering. However, periodic high-level density functional calculations using hybrid functionals are often prohibitively expensive for the relevant syste…
View article: Supporting Data for: A Multimer Embedding Approach for Molecular Crystals up to Harmonic Vibrational Properties
Supporting Data for: A Multimer Embedding Approach for Molecular Crystals up to Harmonic Vibrational Properties Open
Accurate calculations of molecular crystals are crucial for drug design and crystal engineering. However, periodic high-level density functional calculations using hybrid functionals are often prohibitively expensive for relevant systems. …
View article: Supporting Data for: A Multimer Embedding Approach for Molecular Crystals up to Harmonic Vibrational Properties
Supporting Data for: A Multimer Embedding Approach for Molecular Crystals up to Harmonic Vibrational Properties Open
Accurate calculations of molecular crystals are crucial for drug design and crystal engineering. However, periodic high-level density functional calculations using hybrid functionals are often prohibitively expensive for relevant systems. …
View article: Supporting Data for: A Multimer Embedding Approach for Molecular Crystals up to Harmonic Vibrational Properties
Supporting Data for: A Multimer Embedding Approach for Molecular Crystals up to Harmonic Vibrational Properties Open
Accurate calculations of molecular crystals are crucial for drug design and crystal engineering. However, periodic high-level density functional calculations using hybrid functionals are often prohibitively expensive for relevant systems. …
View article: Directing and Understanding the Translation of a Single Molecule Dipole
Directing and Understanding the Translation of a Single Molecule Dipole Open
Understanding the directed motion of a single molecule on surfaces is not only important in the well-established field of heterogeneous catalysis but also for the design of artificial nanoarchitectures and molecular machines. Here, we repo…
View article: Supporting Data for: A Multimer Embedding Approach for Molecular Crystals up to Harmonic Vibrational Properties
Supporting Data for: A Multimer Embedding Approach for Molecular Crystals up to Harmonic Vibrational Properties Open
Accurate calculations of molecular crystals would be crucial for drug design and crystal engineering. However, periodic high-level density functional calculations using hybrid functionals are often prohibitively expensive for relevant syst…
View article: Supporting Data for: The V30 Benchmark Set for Anharmonic Vibrational Frequencies of Molecular Dimers
Supporting Data for: The V30 Benchmark Set for Anharmonic Vibrational Frequencies of Molecular Dimers Open
Intermolecular vibrations are extremely challenging to describe but are the most crucial part for determining entropy and hence free energies, and enable for instance the distinction between different crystal-packing arrangements of the sa…
View article: The V30 Benchmark Set for Anharmonic Vibrational Frequencies of Molecular Dimers
The V30 Benchmark Set for Anharmonic Vibrational Frequencies of Molecular Dimers Open
Intermolecular vibrations are extremely challenging to describe but are the most crucial part for determining entropy and hence free energies, and enable for instance the distinction between different crystal-packing arrangements of the sa…
View article: A Multimer Embedding Approach for Molecular Crystals up to Harmonic Vibrational Properties
A Multimer Embedding Approach for Molecular Crystals up to Harmonic Vibrational Properties Open
Accurate calculations of molecular crystals are crucial for drug design and crystal engineering. However, periodic high-level density functional calculations using hybrid functionals are often prohibitively expensive for relevant systems. …
View article: Water as monomer: Synthesis of an aliphatic polyethersulfone from divinyl sulfone and water
Water as monomer: Synthesis of an aliphatic polyethersulfone from divinyl sulfone and water Open
Using water as monomer in polymerization reactions presents a unique and exquisite strategy towards more sustainable chemistry. Herein, the feasibility thereof is demonstrated by the introduction of the oxa-Michael polyaddition of water an…
View article: Water as a monomer: synthesis of an aliphatic polyethersulfone from divinyl sulfone and water
Water as a monomer: synthesis of an aliphatic polyethersulfone from divinyl sulfone and water Open
This study describes the first example of the polymerization of water as one of two monomers. The obtained polymer allows for a solvent-free preparation of polymer electrolyte membranes exhibiting a high oxidative stability.
View article: Electron-rich triarylphosphines as nucleophilic catalysts for oxa-Michael reactions
Electron-rich triarylphosphines as nucleophilic catalysts for oxa-Michael reactions Open
Electron-rich triarylphosphines, namely 4-(methoxyphenyl)diphenylphosphine (MMTPP) and tris(4-trimethoxyphenyl)phosphine (TMTPP), outperform commonly used triphenylphosphine (TPP) in catalyzing oxa-Michael additions. A matrix consisting of…
View article: CCDC 1562680: Experimental Crystal Structure Determination
CCDC 1562680: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 1853775: Experimental Crystal Structure Determination
CCDC 1853775: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: Catalytic reduction of nitrate by an oxidorhenium (V) complex
Catalytic reduction of nitrate by an oxidorhenium (V) complex Open
The previously published oxidorhenium(V) complex [ReOCl(L1)2] (2), equipped with the bidentate phenol-dimethyloxazoline ligand HL1 (2-(4,4-dimethyl-4,5-dihydro-1,3-oxazol-2-yl)-phenol), shows catalytic activity for the reduction of nitrate…