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Modeling the formation and growth of atmospheric molecular clusters: A review
Molecular clusters are ubiquitous constituents of the ambient atmosphere, that can grow into
larger sizes forming new aerosol particles. The formation and growth of small clusters into …
larger sizes forming new aerosol particles. The formation and growth of small clusters into …
Quantum chemical modeling of organic enhanced atmospheric nucleation: A critical review
Aerosol particles are important for our global climate, but the mechanisms and especially the
relative importance of various vapors for new particles formation (NPF) remain uncertain …
relative importance of various vapors for new particles formation (NPF) remain uncertain …
Cooperative effects between hydrophilic pores and solvents: catalytic consequences of hydrogen bonding on alkene epoxidation in zeolites
Hydrophobic voids within titanium silicates have long been considered necessary to achieve
high rates and selectivities for alkene epoxidations with H2O2. The catalytic consequences …
high rates and selectivities for alkene epoxidations with H2O2. The catalytic consequences …
Structures of cage, prism, and book isomers of water hexamer from broadband rotational spectroscopy
Theory predicts the water hexamer to be the smallest water cluster with a three-dimensional
hydrogen-bonding network as its minimum energy structure. There are several possible low …
hydrogen-bonding network as its minimum energy structure. There are several possible low …
Benchmark structures and binding energies of small water clusters with anharmonicity corrections
For (H2O) n where n= 1–10, we used a scheme combining molecular dynamics sampling
with high level ab initio calculations to locate the global and many low lying local minima for …
with high level ab initio calculations to locate the global and many low lying local minima for …
Synergistic Effects of Imidazolium-Functionalization on fac-Mn(CO)3 Bipyridine Catalyst Platforms for Electrocatalytic Carbon Dioxide Reduction
The electrocatalytic reduction of carbon dioxide (CO2) could be a powerful tool for
generating chemical fuels and feedstock molecules relevant to the chemical industry. One of …
generating chemical fuels and feedstock molecules relevant to the chemical industry. One of …
Broadband Fourier transform rotational spectroscopy for structure determination: The water heptamer
Over the recent years chirped-pulse, Fourier-transform microwave (CP-FTMW)
spectrometers have changed the scope of rotational spectroscopy. The broad frequency and …
spectrometers have changed the scope of rotational spectroscopy. The broad frequency and …
Water in protein hydration and ligand recognition
M Maurer, C Oostenbrink - Journal of Molecular Recognition, 2019 - Wiley Online Library
This review describes selected basics of water in biomolecular recognition. We focus on a
qualitative understanding of the most important physical aspects, how these change in …
qualitative understanding of the most important physical aspects, how these change in …
Quantum chemical investigations on molecular clusters
A cluster is an aggregate of bound atoms or molecules, intermediate in size between a
molecule and a bulk solid. Clusters of a variety of molecules are receiving increasing …
molecule and a bulk solid. Clusters of a variety of molecules are receiving increasing …
Ordered water layer on the macroscopically hydrophobic fluorinated polymer surface and its ultrafast vibrational dynamics
Hydrophobic-like water monolayers have been predicted at the metal and some polar
surfaces by theoretical simulations. However, direct experimental evidence for the presence …
surfaces by theoretical simulations. However, direct experimental evidence for the presence …