FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2994592034> ?p ?o ?g. }

• W2994592034 endingPage "214307" @default.
• W2994592034 startingPage "214307" @default.
• W2994592034 abstract "We report a database consisting of the putative minima and ∼3.2 × 106 local minima lying within 5 kcal/mol from the putative minima for water clusters of sizes n = 3–25 using an improved version of the Monte Carlo temperature basin paving (MCTBP) global optimization procedure in conjunction with the ab initio based, flexible, polarizable Thole-Type Model (TTM2.1-F, version 2.1) interaction potential for water. Several of the low-lying structures, as well as low-lying penta-coordinated water networks obtained with the TTM2.1-F potential, were further refined at the Møller-Plesset second order perturbation (MP2)/aug-cc-pVTZ level of theory. In total, we have identified 3 138 303 networks corresponding to local minima of the clusters n = 3–25, whose Cartesian coordinates and relative energies can be obtained from the webpage https://sites.uw.edu/wdbase/. Networks containing penta-coordinated water molecules start to appear at n = 11 and, quite surprisingly, are energetically close (within 1–3 kcal/mol) to the putative minima, a fact that has been confirmed from the MP2 calculations. This large database of water cluster minima spanning quite dissimilar hydrogen bonding networks is expected to influence the development and assessment of the accuracy of interaction potentials for water as well as lower scaling electronic structure methods (such as different density functionals). Furthermore, it can also be used in conjunction with data science approaches (including but not limited to neural networks and machine and deep learning) to understand the properties of water, nature’s most important substance." @default.
• W2994592034 created "2019-12-13" @default.
• W2994592034 creator A5004367305 @default.
• W2994592034 creator A5017758880 @default.
• W2994592034 creator A5020955332 @default.
• W2994592034 creator A5068503645 @default.
• W2994592034 date "2019-12-07" @default.
• W2994592034 modified "2023-10-18" @default.
• W2994592034 title "Atlas of putative minima and low-lying energy networks of water clusters <i>n</i> = 3–25" @default.
• W2994592034 cites W1604179123 @default.
• W2994592034 cites W1965092590 @default.
• W2994592034 cites W1965843423 @default.
• W2994592034 cites W1972862231 @default.
• W2994592034 cites W1972865897 @default.
• W2994592034 cites W1974197525 @default.
• W2994592034 cites W1976831171 @default.
• W2994592034 cites W1977484831 @default.
• W2994592034 cites W1978195239 @default.
• W2994592034 cites W1980253839 @default.
• W2994592034 cites W1981581073 @default.
• W2994592034 cites W1983198391 @default.
• W2994592034 cites W1983462489 @default.
• W2994592034 cites W1986350436 @default.
• W2994592034 cites W1991090501 @default.
• W2994592034 cites W1991588548 @default.
• W2994592034 cites W1992372957 @default.
• W2994592034 cites W1993077801 @default.
• W2994592034 cites W1996649201 @default.
• W2994592034 cites W1999145345 @default.
• W2994592034 cites W2000456051 @default.
• W2994592034 cites W2001021305 @default.
• W2994592034 cites W2002497423 @default.
• W2994592034 cites W2003286577 @default.
• W2994592034 cites W2003507809 @default.
• W2994592034 cites W2008285079 @default.
• W2994592034 cites W2008435912 @default.
• W2994592034 cites W2013387328 @default.
• W2994592034 cites W2018241223 @default.
• W2994592034 cites W2022318628 @default.
• W2994592034 cites W2023206744 @default.
• W2994592034 cites W2025425208 @default.
• W2994592034 cites W2037578573 @default.
• W2994592034 cites W2040771733 @default.
• W2994592034 cites W2041508157 @default.
• W2994592034 cites W2041975647 @default.
• W2994592034 cites W2042327217 @default.
• W2994592034 cites W2044940178 @default.
• W2994592034 cites W2050247865 @default.
• W2994592034 cites W2056256759 @default.
• W2994592034 cites W2064498699 @default.
• W2994592034 cites W2068265699 @default.
• W2994592034 cites W2068304618 @default.
• W2994592034 cites W2069006374 @default.
• W2994592034 cites W2074117796 @default.
• W2994592034 cites W2074739399 @default.
• W2994592034 cites W2075393824 @default.
• W2994592034 cites W2079480651 @default.
• W2994592034 cites W2080669623 @default.
• W2994592034 cites W2081926166 @default.
• W2994592034 cites W2082774128 @default.
• W2994592034 cites W2085132470 @default.
• W2994592034 cites W2085516485 @default.
• W2994592034 cites W2086146215 @default.
• W2994592034 cites W2086761620 @default.
• W2994592034 cites W2087501870 @default.
• W2994592034 cites W2088001870 @default.
• W2994592034 cites W2095198441 @default.
• W2994592034 cites W2099624987 @default.
• W2994592034 cites W2110300847 @default.
• W2994592034 cites W2111004309 @default.
• W2994592034 cites W2112054650 @default.
• W2994592034 cites W2147784945 @default.
• W2994592034 cites W2150697053 @default.
• W2994592034 cites W2167435874 @default.
• W2994592034 cites W2168665169 @default.
• W2994592034 cites W2302648258 @default.
• W2994592034 cites W2312528888 @default.
• W2994592034 cites W2315990739 @default.
• W2994592034 cites W2316928488 @default.
• W2994592034 cites W2411724448 @default.
• W2994592034 cites W2511380352 @default.
• W2994592034 cites W2601284338 @default.
• W2994592034 cites W2909890175 @default.
• W2994592034 cites W3105621768 @default.
• W2994592034 cites W4247315118 @default.
• W2994592034 doi "https://doi.org/10.1063/1.5128378" @default.
• W2994592034 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/31822087" @default.
• W2994592034 hasPublicationYear "2019" @default.
• W2994592034 type Work @default.
• W2994592034 sameAs 2994592034 @default.
• W2994592034 citedByCount "39" @default.
• W2994592034 countsByYear W29945920342020 @default.
• W2994592034 countsByYear W29945920342021 @default.
• W2994592034 countsByYear W29945920342022 @default.
• W2994592034 countsByYear W29945920342023 @default.
• W2994592034 crossrefType "journal-article" @default.
• W2994592034 hasAuthorship W2994592034A5004367305 @default.
• W2994592034 hasAuthorship W2994592034A5017758880 @default.

• next