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Multiscale exploration of ionic liquids for the separation of n-butanol/n-butyl acetate azeotrope

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Proton transfer free energy and enthalpy from water to methanol

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Atmospheric Sulfuric Acid–Multi-Base New Particle Formation Revealed through Quantum Chemistry Enhanced by Machine Learning

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The hydrolysis of NO2 dimer in small clusters of sulfuric acid: A potential source of nitrous acid in troposphere

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Assessing Computational Methods to Calculate the Binding Energies of Dimers of Five-Membered Heterocyclic Molecules

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Hydrogen adsorption and dissociation on the TM-doped (TM=Ti, Nb) Mg55 nanoclusters: A DFT study

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Suberonitrile (SUN)/PF6–-Derived Electrode/Electrolyte Interfacial Chemistry in LiNi0.5Mn1.5O4/Graphite High-Voltage Lithium-Ion Cells Using SUN as an Electrolyte Additive

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Theoretical Exploration of Isomerization Pathways in H2SO4·HX (X = OH, Cl, Br) Complexes

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Probing the Structural and Electronic Properties of the Anionic and Neutral Tellurium-Doped Boron Clusters TeBnq (n = 3–16, q = 0, −1)

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Mechanisms for Catalytic CO Oxidation on SiAun (n = 1–5) Cluster

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Folding encapsulation toward Lindqvist polyoxometalates within adaptive coordination cages for catalysis

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Unexpected quenching effect on new particle formation from the atmospheric reaction of methanol with SO 3

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New Molecular Geometries with Pentagonal-Pyramidal Structure

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Urea-enhanced nucleation in the atmosphere: Mechanistic insights from MSA, SA, and ternary MSA-MA pathways

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From I-Lu@Ge20− monomers to 2D planar assemblies: DFT-unveiled bonding evolution via 5d-4p hybridization and electron redistribution

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Hydration of $$p-$$aminobenzoic acid: structures and non-covalent bondings of aminobenzoic acid-water clusters

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Establishing the structural motifs present in small ammonium and aminium bisulfate clusters of relevance to atmospheric new particle formation

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Configurational Sampling of Noncovalent (Atmospheric) Molecular Clusters: Sulfuric Acid and Guanidine

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A DFT study of ethanol interaction with the bimetallic clusters of PtSn and its implications on reactivity

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The effect of water molecules and air humidity on the cluster formation from benzoic acid with sulfuric acid/ammonia/dimethylamine: A molecular-scale investigation

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Unveiling the Intermolecular Interactions between Drug 5-Fluorouracil and Watson–Crick/Hoogsteen Base Pairs: A Computational Analysis

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Multi-targeted fluorescent probes for detection of Zn(II) and Cu(II) ions based on ESIPT mechanism

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Influence of counterion substitution on the properties of imidazolium-based ionic liquid clusters

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Red-Shifted and Enhanced Photoluminescence Emissions from Hydrogen-Bonded Multicomponent Nontraditional Luminogens

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Dissecting the Water Uptake Behavior of Metal–Organic Frameworks Using Their Isolated Linkers and Metal Nodes

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Molecular-level understanding of highly selective heavy rare earth element uptake by organophosphorus modified MIL-101(Cr)

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Hydration motifs of ammonium bisulfate clusters show complex temperature dependence

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RANGE: A robust adaptive nature-inspired global explorer of potential energy surfaces

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Effect of methyl hydrogen sulfate on the formation of sulfuric acid‐ammonia clusters: A theoretical study

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Contribution of Methanesulfonic Acid to the Formation of Molecular Clusters in the Marine Atmosphere

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Dimethylsulfoxide (DMSO) clusters dataset: DFT relative energies, non-covalent interactions, and cartesian coordinates

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π–π Interactions Dictate the Growth of Aromatic Organic Aerosols

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Determination of the collision rate coefficient between charged iodic acid clusters and iodic acid using the appearance time method

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