Modeling the formation and growth of atmospheric molecular clusters: A review

J Elm, J Kubečka, V Besel, MJ Jääskeläinen… - Journal of Aerosol …, 2020 - Elsevier
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 …

Quantum chemical modeling of organic enhanced atmospheric nucleation: A critical review

J Elm, D Ayoubi, M Engsvang… - Wiley …, 2023 - Wiley Online Library
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 …

Cooperative effects between hydrophilic pores and solvents: catalytic consequences of hydrogen bonding on alkene epoxidation in zeolites

DT Bregante, AM Johnson, AY Patel… - Journal of the …, 2019 - ACS Publications
Hydrophobic voids within titanium silicates have long been considered necessary to achieve
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

C Pérez, MT Muckle, DP Zaleski, NA Seifert, B Temelso… - Science, 2012 - science.org
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 …

Benchmark structures and binding energies of small water clusters with anharmonicity corrections

B Temelso, KA Archer, GC Shields - The Journal of Physical …, 2011 - ACS Publications
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 …

Synergistic Effects of Imidazolium-Functionalization on fac-Mn(CO)3 Bipyridine Catalyst Platforms for Electrocatalytic Carbon Dioxide Reduction

S Sung, X Li, LM Wolf, JR Meeder… - Journal of the …, 2019 - ACS Publications
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 …

Broadband Fourier transform rotational spectroscopy for structure determination: The water heptamer

C Pérez, S Lobsiger, NA Seifert, DP Zaleski… - Chemical Physics …, 2013 - Elsevier
Over the recent years chirped-pulse, Fourier-transform microwave (CP-FTMW)
spectrometers have changed the scope of rotational spectroscopy. The broad frequency and …

Quantum chemical investigations on molecular clusters

SR Gadre, SD Yeole, N Sahu - Chemical reviews, 2014 - ACS Publications
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 …

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 …

Ordered water layer on the macroscopically hydrophobic fluorinated polymer surface and its ultrafast vibrational dynamics

J Zhang, J Tan, R Pei, S Ye, Y Luo - Journal of the American …, 2021 - ACS Publications
Hydrophobic-like water monolayers have been predicted at the metal and some polar
surfaces by theoretical simulations. However, direct experimental evidence for the presence …