We studied the configurational sampling of noncovalently bonded molecular clusters relevant to atmosphere. In this article, we discuss possible approaches searching for optimal configurations and present one alternative based on systematic sampling, which seems able overcome typical problems associated with global minima multidimensional potential energy surfaces. Since atmospheric are usually held together by intermolecular bonds, also a cost-effective strategy treating hydrogen bonding...

Abstract. In atmospheric sulfuric-acid-driven particle formation, bases are able to stabilize the initial molecular clusters and thus enhance formation. The enhancing potential of a stabilizing base is affected by different factors, such as basicity abundance. Here we use weak (ammonia), medium strong (dimethylamine) very (guanidine) representative compounds, systematically investigate their ability sulfuric acid clusters. Using quantum chemistry, study proton transfer well intermolecular...

The formation of molecular clusters and secondary aerosols in the atmosphere has a significant impact on climate. Studies typically focus new particle (NPF) sulfuric acid (SA) with single base molecule (e.g., dimethylamine or ammonia). In this work, we examine combinations synergy several bases. Specifically, used computational quantum chemistry to perform configurational sampling (CS) (SA)0-4(base)0-4 five different types bases: ammonia (AM), methylamine (MA), (DMA), trimethylamine (TMA),...

We tested the influence of various parameters on new particle formation rate predicted for sulfuric acid–ammonia system using quantum chemistry and cluster distribution dynamics simulations, in our case, Atmospheric Cluster Dynamics Code (ACDC). found that consistent consideration rotational symmetry number monomers (sulfuric acid ammonia molecules, bisulfate ammonium ions) leads to a significant rise rate, whereas inclusion clusters only changes results slightly, conditions where charged...

Low-volatile organic compounds (LVOCs) drive key atmospheric processes, such as new particle formation (NPF) and growth. Machine learning tools can accelerate studies of these phenomena, but extensive versatile LVOC datasets relevant for the research community are lacking. We present GeckoQ dataset with atomic structures 31,637 atmospherically molecules resulting from oxidation α-pinene, toluene decane. For each molecule, we performed comprehensive conformer sampling COSMOconf program...

Computational modeling of atmospheric molecular clusters requires a comprehensive understanding their complex configurational spaces, interaction patterns, stabilities against fragmentation, and even dynamic behaviors. To address these needs, we introduce the Jammy Key framework, collection automated scripts that facilitate streamline cluster workflows. handles file manipulations between varieties integrated third-party programs. The framework is divided into three main functionalities: (1)...

The formation of aerosol particles in the atmosphere is driven by gas to particle conversion extremely low volatile organic compounds (ELVOC), with a particularly saturation vapor pressure (pSat). Identifying ELVOCs and their chemical structures both experimentally theoretically challenging: Measuring very pSat difficult, computing for these often large molecules computationally costly. Moreover, are underrepresented available datasets atmospheric species, which reduces value statistical...

Sampling the shallow free energy surface of hydrated atmospheric molecular clusters is a significant challenge. Using computational methods, we present an efficient approach to obtain minimum structures for large relevance. We study consisting two four sulfuric acid (sa) molecules and hydrate them with up five water (w) molecules. The "dry" are obtained using ABCluster program yield pool low-lying conformer minima respect energy. conformers (up ten) lowest in then our recently developed...

Computational modeling of atmospheric molecular clusters requires a comprehensive understanding their complex configurational spaces, interaction patterns, stabilities against fragmentation, and even dynamic behaviors. To address these needs, we introduce the Jammy Key framework, collection automated scripts that facilitate streamline cluster workflows. handles file manipulations between variety integrated 3rd party programs. The framework is divided into three main functionalities: (1) for...

Manifold visualisation techniques are commonly used to visualise high-dimensional datasets in physical sciences. In this paper, we apply a recently introduced manifold method, slisemap , on from physics and chemistry. combines with explainable artificial intelligence. Explainable intelligence investigates the decision processes of black box machine learning models complex simulators. With find an embedding such that data items similar local explanations grouped together. Hence, gives us...

The adsorption and desorption behavior of volatile nitrogen-containing compounds in vapor phase by solid-phase microextraction Arrow (SPME-Arrow) in-tube extraction (ITEX) sampling systems, were investigated experimentally using gas chromatography-mass spectrometry. Three different SPME-Arrow coating materials, DVB/PDMS, MCM-41, MCM-41-TP two ITEX adsorbents, TENAX-GR compared to clarify the selectivity sorbents towards compounds. In addition, saturated pressures for these estimated, both...

Abstract. In atmospheric sulfuric acid-driven particle formation, bases are able to stabilize the initial molecular clusters, and thus enhance formation. The enhancing potential of a stabilizing base is affected by different factors, such as basicity abundance. Here we use weak (ammonia), medium strong (dimethylamine) very (guanidine) representative compounds, systematically investigate their ability acid clusters. Using quantum chemistry, study proton transfer well intermolecular...

As cloud and aerosol interactions remain large uncertainties in current climate models (IPCC) they are of special interest for atmospheric science. It is estimated that more than 70% all condensation nuclei origin from so-called New Particle Formation, which the process gaseous precursors clustering together atmosphere subsequent growth into particles aerosols. After initial this driven strongly by low volatile organic compounds (LVOC), molecules with saturation vapor pressures (pSat) below...

Manifold visualisation techniques are commonly used to visualise high-dimensional datasets in physical sciences. In this paper we apply a recently introduced manifold method, called Slise, on from physics and chemistry. Slisemap combines with explainable artificial intelligence. Explainable intelligence is investigate the decision processes of black box machine learning models complex simulators. With find an embedding such that data items similar local explanations grouped together. Hence,...

Recently, UV radiation was found to promote the self-repair of a damaged DNA nucleobase sequence. The proposed mechanism after photoexcitation an adjacent guanine adenine sequence is now validated by our quantum chemical calculations.

<div> <p>The bulk of aerosol particles in the atmosphere are formed by gas-to-particle nucleation (Merikanto et al., 2009). However, exact process single molecules forming cluster, which subsequently can grow into particles, remains largely unknown. Recently, sulfuric acid has been identified to play a key role this new particle formation enhanced other compounds such as organic acids (Zhang, 2010) or ammonia (Anttila 2005). To identify characteristics cluster and...