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Below are some successful applications using ABCluster!

Atmospheric Chemistry

J. Phys. Chem. A 2017, 121, 661

Phys. Chem. Chem. Phys. 2017, 19, 10676

J. Chem. Phys. 2017, 146, 184308

Atmos. Environ. 2017, 166, 479

Chemosphere 2018, 203, 26

J. Am. Soc. Chem. 2018, 140, 6456

J. Chem. Phys. 2018, 148, 214303

Atmos. Environ. 2018, 189, 244

Chemosphere, 2018, 212, 504

J. Am. Soc. Chem. 2018, 140, 11020

Chemosphere, 2019, 214, 781

Many atmospheric chemical processes can be understood by studying clusters of water and other molecules by experiments and computations. The clusters can be large and of multi-component, making its determination of structures difficult. The publications listed above involved clusters of nitric acid and ammonia, clusters of cis-pinonic acid and water, and clusters of sulfuric acid, ammonia, and glycolic acid, etc. ABCluster can generate the global and local minima of these clusters accurately and efficiently, making further studies on these clusters possible, like the evaporation rate calculation, spectra prediction and identification, and atmospheric cluster dynamics simulations. All of the studies can give reasonable and insightful results.

Reaction Mechanism

Chem. Sci. 2018, 9, 5341

A static quantum chemistry methodology to study solvent effects on chemical reaction mechanisms without dynamics simulations. This scheme utilizes a global optimization procedure (using ABCluster) to identify low energy intermediate states with different numbers of explicit solvent molecules and then the growing string method to find sequential transition states along a reaction pathway. Test of this approach on the acid-catalyzed Morita–Baylis–Hillman reaction in methanol reveals a reaction mechanism that is consistent with both recent experiments and computationally intensive dynamics simulations with explicit solvation. It is a useful and computationally cost-effective approach for modeling solvent mediated reaction mechanisms, since it captures essential physical chemistry of the complicated and multistep reaction mechanism.

C-H Activation

J. Am. Chem. Soc. 2016, 138, 11368

A heteronuclear metal-oxide cluster, Al2Mg2O5+, can mediate the activation of very strong C-H bond in methane. Using the isomer component of ABCluster with Gaussian09, the most stable structure of this cluster is confirmed to be a cube with a terminal Al-O bond. Further study showed that this structure is critical to its ability of activating C-H bonds by both proton-coupled electron transfer (PCET) and hydrogen-atom transfer (HAT) pathways!

Ammonia Eicosamer

J. Chem. Phys. 2018, 149, 024304

Ammonia eicosamer is studied using density functional theory. ABCluster is used to find out its possible stable structure. The global minimum is a cage-like one with two central solvated NH3. The computed IR spectra using these isomers is in excellent agreement with the experiment.

Energy Chemistry

Int. J. Hydrogen Energ. 2017, 42, 24797.

J. Mater. Chem. A 2018, 6, 2984

ABCluster has been used in the exploration of new energy materials. For example, the development of promising hydrogen activation and Li-S battery cathode materials. An ideal Li-S battery is predicted to be of high theoretical energy density. However, close to the electrodes, the dissolution of lithium polysulfides Li2Sn will lead to low utilization of active materials, poor efficiency and degradation of the lithium anode. This is known as shuttle effect. One possible way to prevent this effect is to enclose the sulphur species into a cage. In this study, the ABC algorithm was used to find the stable geometries of the possible polysulfides Li2Sn (n=2,4,6,8). Then, the structures of Li2Sn binding on the nanosheet C2N were determined and used for subsequent analyses, which turned out that C2N may be a promising cathode material for Li-S battery.

Solution Chemistry

RSC Adv. 2016, 6, 66007

Mol. Phys. 2018, 116, 1198

In the first work, the authors found unexpectly that for mixed pyridine (C5H5N)-ethanol (C2H5OH) mixed solution, the real (ε') and imaginary (ε") part of its effective permittivity are larger than those of their pure components at some concentrations and temperatures. To find the origin of this phenomenon, they searched stable structures of (C5H5N)m(C2H5OH)n clsuter by ABCluster. The dipole moments (response ability) and size (energy dissipation ability) of mixed clusters were found to be highly correlated with the trend of ε' and ε", explaining the experiments. In the second work, similar studies were done for DMSO-ethanol mixtures.

Coordination Chemistry

Phys. Chem. Chem. Phys. 2017, 19, 20160

The properties of lanthanide(III)-motexafin ([Ln-Motex]2+) complexes in aqueous solutions cannot be reproduced from calculations in gas phase or even in an implicit solvation model. Explicit water molecules are necessary. Thus, ABCluster was used to search the global minimum of [Ln-Motex]2+ together with 100 H2O. It was found that 6 H2O are strongly bound to [Ln-Motex]2+, and they are critical to produce the correct UV-vis absorption spectrum.

Lanthanide Atomic Cluster Chemistry

Theor. Chem. Acc. 2016, 135, 204

Theor. Chem. Acc. 2016, 135, 258

J. Mol. Model. 2017, 23, 117

J. Cluster Sci. 2017, 28, 2309

Theor. Chem. Acc. 2017, 136, 93

J. Mol. Model. 2018, 24, 29

J. Cluster Sci. 2018, 29, 301

Inorg. Chem., 2018, 57, 12934

Doping lanthanide atoms can give silicon cluster various new properties, such as photochemcial and magnetic ones. In these works, the authors searched the global minimal structures of the cluster PrSin, PmSin, GdSin, TmSin, HoSin, ErSin, and LuSin with ABCluster and Gaussian09. The calculated adiabatic electron affinities based on the optimized structures agree very well with the experimental values.