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View article: Correction to “Improved Configurational Sampling Protocol for Large Atmospheric Molecular Clusters”
Correction to “Improved Configurational Sampling Protocol for Large Atmospheric Molecular Clusters” Open
View article: Supplementary material to "Effect of humidity on the first steps of atmospheric new particles formation: Computational study of hydrated molecular clusters"
Supplementary material to "Effect of humidity on the first steps of atmospheric new particles formation: Computational study of hydrated molecular clusters" Open
View article: Effect of humidity on the first steps of atmospheric new particles formation: Computational study of hydrated molecular clusters
Effect of humidity on the first steps of atmospheric new particles formation: Computational study of hydrated molecular clusters Open
To improve computational modeling of hydrated atmospheric molecular clusters, we systematically evaluated quantum-chemical methods for predicting accurate structural and energetic properties of clusters containing a variety of atmospherica…
View article: Base synergy in freshly nucleated particles
Base synergy in freshly nucleated particles Open
Sulfuric acid (SA), ammonia (AM), and dimethylamine (DMA) are believed to be key contributors to new particle formation (NPF) in the atmosphere. NPF happens through gas-to-particle transformation via cluster formation. However, it is not o…
View article: Cluster-to-particle transition in atmospheric nanoclusters
Cluster-to-particle transition in atmospheric nanoclusters Open
The formation of molecular clusters is an imperative step leading to the formation of new aerosol particles in the atmosphere. However, the point at which a given assembly of molecules represents an atmospheric molecular cluster or a parti…
View article: Base synergy in freshly nucleated particles
Base synergy in freshly nucleated particles Open
Sulfuric acid (SA), ammonia (AM) and dimethylamine (DMA) are believed to be key contributors to new particle formation (NPF) in the atmosphere. NPF happens through gas-to-particle transformation via cluster formation. However, it is not ob…
View article: Iodine Clusters in the Atmosphere I: Computational Benchmark and Dimer Formation of Oxyacids and Oxides
Iodine Clusters in the Atmosphere I: Computational Benchmark and Dimer Formation of Oxyacids and Oxides Open
The contribution of iodine-containing compounds to atmospheric new particle formation is still not fully understood, but iodic acid and iodous acid are thought to be significant contributors. While several quantum chemical studies have bee…
View article: Ab Initio Molecular Dynamics Simulations of Atmospheric Molecular Clusters Boosted by Neural Networks
Ab Initio Molecular Dynamics Simulations of Atmospheric Molecular Clusters Boosted by Neural Networks Open
The computational cost of accurate quantum chemistry (QC) calculations of large molecular systems can often be unbearably high. Machine learning offers a lower computational cost compared to QC methods while maintaining their accuracy. In …
View article: Cluster-to-particle transition in atmospheric nanoclusters
Cluster-to-particle transition in atmospheric nanoclusters Open
The formation of molecular clusters is an imperative step leading to the formation of new aerosol particles in the atmosphere. However, the point at which a given assembly of molecules represent an atmospheric molecular cluster or a partic…
View article: On the geometry dependence of the nuclear magnetic resonance chemical shift of mercury in thiolate complexes: A relativistic density functional theory study
On the geometry dependence of the nuclear magnetic resonance chemical shift of mercury in thiolate complexes: A relativistic density functional theory study Open
Thiolate containing mercury(II) complexes of the general formula [Hg(SR) ] have been of great interest since the toxicity of mercury was recognized. 199 Hg nuclear magnetic resonance spectroscopy (NMR) is a powerful tool for characterizati…
View article: Reparameterization of GFN1-xTB for Atmospheric Molecular Clusters: Applications to Multi-Acid–Multi-Base Systems
Reparameterization of GFN1-xTB for Atmospheric Molecular Clusters: Applications to Multi-Acid–Multi-Base Systems Open
Atmospheric molecular clusters, the onset of secondary aerosol formation, are a ma- jor part of the current uncertainty in modern climate models. Quantum chemical (QC) methods are usually employed in a funneling approach to identify the lo…
View article: Iodine in the Atmosphere I: Computational Benchmark and Dimer Formation of Oxy-acids and Oxides
Iodine in the Atmosphere I: Computational Benchmark and Dimer Formation of Oxy-acids and Oxides Open
The contribution of iodine-containing compounds to atmospheric new particle formation is still not fully understood, but iodic acid and iodous acid are thought to be significant contributors. While several quantum chemical studies have bee…
View article: Reparameterization of GFN1-xTB for atmospheric molecular clusters: applications to multi-acid–multi-base systems
Reparameterization of GFN1-xTB for atmospheric molecular clusters: applications to multi-acid–multi-base systems Open
Reparameterization of GFN1-xTB for atmospheric molecular clusters leads to a massive decrease in energy errors and deviation.
View article: Accurate modeling of the potential energy surface of atmospheric molecular clusters boosted by neural networks
Accurate modeling of the potential energy surface of atmospheric molecular clusters boosted by neural networks Open
We present the application of machine learning methods to alleviate the computational cost of quantum chemistry calculations required for modeling atmospheric molecular clusters.
View article: On the Geometry Dependence of the NMR Chemical Shift of Mercury in Thiolate Complexes: A Relativistic DFT Study
On the Geometry Dependence of the NMR Chemical Shift of Mercury in Thiolate Complexes: A Relativistic DFT Study Open
Thiolate containing mercury(II) complexes of the general formula [Hg(SR)$_n$]$^{2-n}$ have been of great interest since the toxicity of mercury was recognized. $^{199}$Hg nuclear magnetic resonance spectroscopy (NMR) is a powerful tool for…
View article: Improved Configurational Sampling Protocol for Large Atmospheric Molecular Clusters
Improved Configurational Sampling Protocol for Large Atmospheric Molecular Clusters Open
The nucleation process leading to the formation of new atmospheric particles plays a crucial role in aerosol research. Quantum chemical (QC) calculations can be used to model the early stages of aerosol formation, where atmospheric vapor m…
View article: Improved Configurational Sampling Protocol for Large Atmospheric Molecular Clusters
Improved Configurational Sampling Protocol for Large Atmospheric Molecular Clusters Open
The nucleation process leading to the formation of new atmospheric particles plays a crucial role in aerosol research. Quantum chemical (QC) calculations can be used to model the early stages of aerosol formation, where atmospheric vapor m…
View article: Quantum chemical modeling of atmospheric molecular clusters involving inorganic acids and methanesulfonic acid
Quantum chemical modeling of atmospheric molecular clusters involving inorganic acids and methanesulfonic acid Open
Atmospheric molecular cluster formation is the first stage toward aerosol particle formation. Despite intensive progress in recent years, the relative role of different vapors and the mechanisms for forming clusters is still not well-under…
View article: PEG-<em>b</em>-PCL polymeric nano-micelle inhibits vascular angiogenesis by activating p53-dependent apoptosis in zebrafish
PEG-<em>b</em>-PCL polymeric nano-micelle inhibits vascular angiogenesis by activating p53-dependent apoptosis in zebrafish Open
Micro/nanoparticles could cause adverse effects on cardiovascular system and increase the risk for cardiovascular disease-related events. Nanoparticles prepared from poly(ethylene glycol) (PEG)-b-poly(ε-caprolactone) (PCL), n…