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Kazachenko, Sergey; Thakkar, Ajit J.

doi:10.1016/j.cplett.2009.06.026

Cited by 59 publications

(9 citation statements)

References 40 publications

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“…We determined a structure with almost the same energy as that of ref. 46 for (H 2 O) 32 and several structures lower in energy than that determined by Bandow et al Rationalization of the stability of the most stable structures found in this work was carried out using the polarized charge on each water molecule in a cluster. The stability of clusters can be rationalized by the HB topology and the amount of charge on each atom (relative to that of an isolated water molecule) of the cluster.…”

Section: Resultsmentioning

confidence: 99%

“…45, 46 The diffusion equation method (DEM) was applied for optimization of water clusters up to 8 molecules by Wawak et al 47 MC techniques have been widely used in many of the optimization problems. Tsai et al and the Gordon group have applied a MC simulated annealing method in optimizing a water cluster structure with TIP4P and Effective Fragment Potential (EFP), respectively.…”

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confidence: 99%

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Understanding the structure and hydrogen bonding network of (H₂O)₃₂and (H₂O)₃₃: an improved Monte Carlo temperature basin paving (MCTBP) method and quantum theory of atoms in molecules (QTAIM) analysis

et al. 2017

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Large water clusters are of particular interest because of their connection to liquid water and the intricate hydrogen bonding networks they possess. Generally, clusters above (H 2 O) 25 are cage-like; however, the diversity of their hydrogen bonding can be enormous and is related to the stability of the cluster. Two main challenges for understanding hydrogen bonding networks are how to determine a few low energy minima in the extremely rugged energy surface of large water clusters and how to rationalize the relative stability of different structures of a cluster based on simple chemical concepts, particularly when they are very close in energy. In the current work, an improved version of the Monte Carlo Temperature Basin Paving (MCTBP) method has been used to find low energy structures of (H 2 O) 32 and (H 2 O) 33 as an answer to the first challenge. Previously, the MCTBP method has been applied to large water clusters with reasonable success.In this work, we have changed the Monte Carlo acceptance/rejection condition to make the calculation more efficient. After finding several structures at either the same or lower energy of previously known structures, the quantum theory of atoms in molecules (QTAIM) method has been applied to analyze the relationship between the stability and polarized charges on each water molecule in a cluster. Overall, an increase of the polarized charge on the oxygen atom was found to stabilize the energy of a water molecule in a cluster.

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Section: Resultsmentioning

confidence: 99%

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confidence: 99%

Understanding the structure and hydrogen bonding network of (H₂O)₃₂and (H₂O)₃₃: an improved Monte Carlo temperature basin paving (MCTBP) method and quantum theory of atoms in molecules (QTAIM) analysis

et al. 2017

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“…5 that errors are larger for the cluster sizes N = 31, 32, and 34-37, anomalies that may result from a qualitative structural transition that occurs between N = 30 and 31, where the structures transition to large cages with cubic structures rather than pentaprismic structures. 56 (Recall that our cluster structures are putative global minima at each value of N. 51 ) In view of recent work by Ouyang and Bettens aimed at identifying important many-body interactions in polypeptides, 21 it may be the case that the sort of cooperative, chain-like interactions amongst fragment dipole moments that were identified in Ref. 21 are more important for the qualitatively different structures at N > 30 than they are for the slightly smaller N ≤ 30 structures.…”

Section: Effects Of Cutoffsmentioning

confidence: 97%

Understanding the many-body expansion for large systems. III. Critical role of four-body terms, counterpoise corrections, and cutoffs

Liu

Herbert

2017

The Journal of Chemical Physics

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Papers I and II in this series [R. M. Richard et al., J. Chem. Phys. 141, 014108 (2014); K. U. Lao et al., ibid. 144, 164105 (2016)] have attempted to shed light on precision and accuracy issues affecting the many-body expansion (MBE), which only manifest in larger systems and thus have received scant attention in the literature. Many-body counterpoise (CP) corrections are shown to accelerate convergence of the MBE, which otherwise suffers from a mismatch between how basis-set superposition error affects subsystem versus supersystem calculations. In water clusters ranging in size up to (HO), four-body terms prove necessary to achieve accurate results for both total interaction energies and relative isomer energies, but the sheer number of tetramers makes the use of cutoff schemes essential. To predict relative energies of (HO) isomers, two approximations based on a lower level of theory are introduced and an ONIOM-type procedure is found to be very well converged with respect to the appropriate MBE benchmark, namely, a CP-corrected supersystem calculation at the same level of theory. Results using an energy-based cutoff scheme suggest that if reasonable approximations to the subsystem energies are available (based on classical multipoles, say), then the number of requisite subsystem calculations can be reduced even more dramatically than when distance-based thresholds are employed. The end result is several accurate four-body methods that do not require charge embedding, and which are stable in large basis sets such as aug-cc-pVTZ that have sometimes proven problematic for fragment-based quantum chemistry methods. Even with aggressive thresholding, however, the four-body approach at the self-consistent field level still requires roughly ten times more processors to outmatch the performance of the corresponding supersystem calculation, in test cases involving 1500-1800 basis functions.

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“…Recently, we have widened the application of the MTA-based method for the estimation of individual O-H•••O HB energy and their cooperativity contribution in water clusters [88]. Many works reported in the literature focus on the global minimum structure of water clusters of variable sizes [73,75,76,[100][101][102][103]. In spite of a large number of studies, the nature of water clusters at the molecular level is not fully understood.…”

Section: Application To Large Molecules and Clusters With Multiple Hydrogen Bondsmentioning

confidence: 99%

Molecular Tailoring Approach for the Estimation of Intramolecular Hydrogen Bond Energy

Deshmukh

Gadre

2021

Molecules

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Hydrogen bonds (HBs) play a crucial role in many physicochemical and biological processes. Theoretical methods can reliably estimate the intermolecular HB energies. However, the methods for the quantification of intramolecular HB (IHB) energy available in the literature are mostly empirical or indirect and limited only to evaluating the energy of a single HB. During the past decade, the authors have developed a direct procedure for the IHB energy estimation based on the molecular tailoring approach (MTA), a fragmentation method. This MTA-based method can yield a reliable estimate of individual IHB energy in a system containing multiple H-bonds. After explaining and illustrating the methodology of MTA, we present its use for the IHB energy estimation in molecules and clusters. We also discuss the use of this method by other researchers as a standard, state-of-the-art method for estimating IHB energy as well as those of other noncovalent interactions.

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Improved minima-hopping. TIP4P water clusters, (H2O)n with

Cited by 59 publications

References 40 publications

Understanding the structure and hydrogen bonding network of (H₂O)₃₂and (H₂O)₃₃: an improved Monte Carlo temperature basin paving (MCTBP) method and quantum theory of atoms in molecules (QTAIM) analysis

Understanding the structure and hydrogen bonding network of (H₂O)₃₂and (H₂O)₃₃: an improved Monte Carlo temperature basin paving (MCTBP) method and quantum theory of atoms in molecules (QTAIM) analysis

Understanding the many-body expansion for large systems. III. Critical role of four-body terms, counterpoise corrections, and cutoffs

Molecular Tailoring Approach for the Estimation of Intramolecular Hydrogen Bond Energy

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Improved minima-hopping. TIP4P water clusters, (H2O)n with

Cited by 59 publications

References 40 publications

Understanding the structure and hydrogen bonding network of (H2O)32and (H2O)33: an improved Monte Carlo temperature basin paving (MCTBP) method and quantum theory of atoms in molecules (QTAIM) analysis

Understanding the structure and hydrogen bonding network of (H2O)32and (H2O)33: an improved Monte Carlo temperature basin paving (MCTBP) method and quantum theory of atoms in molecules (QTAIM) analysis

Understanding the many-body expansion for large systems. III. Critical role of four-body terms, counterpoise corrections, and cutoffs

Molecular Tailoring Approach for the Estimation of Intramolecular Hydrogen Bond Energy

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Understanding the structure and hydrogen bonding network of (H₂O)₃₂and (H₂O)₃₃: an improved Monte Carlo temperature basin paving (MCTBP) method and quantum theory of atoms in molecules (QTAIM) analysis

Understanding the structure and hydrogen bonding network of (H₂O)₃₂and (H₂O)₃₃: an improved Monte Carlo temperature basin paving (MCTBP) method and quantum theory of atoms in molecules (QTAIM) analysis