FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2315527902> ?p ?o ?g. }

• W2315527902 endingPage "3034" @default.
• W2315527902 startingPage "3023" @default.
• W2315527902 abstract "Motivated by the need for reliable experimental data for the assessment of theoretical predictions, this work proposes a data set of enthalpies of sublimation determined for specific crystalline structures, for the validation of molecular force fields (FF). The selected data were used to explore the ability of the OPLS-AA parametrization to investigate the properties of solid materials in molecular dynamics simulations. Furthermore, several approaches to improve this parametrization were also considered. These modifications consisted in replacing the original FF atomic point charges (APC), by values calculated using quantum chemical methods, and by the implementation of a polarizable FF. The obtained results indicated that, in general, the best agreement between theoretical and experimental data is found when the OPLS-AA force field is used with the original APC or when these are replaced by ChelpG charges, computed at the MP2/aug-cc-pVDZ level of theory, for isolated molecules in the gaseous phase. If a good description of the energetic relations between the polymorphs of a compound is required then either the use of polarizable FF or the use of charges determined taking into account the vicinity of the molecules in the crystal (combining the ChelpG and MP2/cc-pVDZ methods) is recommended. Finally, it was concluded that density functional theory methods, like B3LYP or B3PW91, are not advisable for the evaluation of APC of organic compounds for molecular dynamic simulations. Instead, the MP2 method should be considered." @default.
• W2315527902 created "2016-06-24" @default.
• W2315527902 creator A5004351773 @default.
• W2315527902 creator A5083577883 @default.
• W2315527902 date "2015-03-13" @default.
• W2315527902 modified "2023-10-16" @default.
• W2315527902 title "Evaluation of the OPLS-AA Force Field for the Study of Structural and Energetic Aspects of Molecular Organic Crystals" @default.
• W2315527902 cites W1662975102 @default.
• W2315527902 cites W1967086749 @default.
• W2315527902 cites W1972238771 @default.
• W2315527902 cites W1974667766 @default.
• W2315527902 cites W1975708211 @default.
• W2315527902 cites W1975731429 @default.
• W2315527902 cites W1976161355 @default.
• W2315527902 cites W1976181020 @default.
• W2315527902 cites W1980285024 @default.
• W2315527902 cites W1985830810 @default.
• W2315527902 cites W1991577446 @default.
• W2315527902 cites W1997340274 @default.
• W2315527902 cites W1997810100 @default.
• W2315527902 cites W2002618444 @default.
• W2315527902 cites W2005801033 @default.
• W2315527902 cites W2014118668 @default.
• W2315527902 cites W2014375675 @default.
• W2315527902 cites W2014383288 @default.
• W2315527902 cites W2015324838 @default.
• W2315527902 cites W2015839537 @default.
• W2315527902 cites W2016150966 @default.
• W2315527902 cites W2017544790 @default.
• W2315527902 cites W2023146318 @default.
• W2315527902 cites W2023271753 @default.
• W2315527902 cites W2024106850 @default.
• W2315527902 cites W2027408247 @default.
• W2315527902 cites W2027716126 @default.
• W2315527902 cites W2028224533 @default.
• W2315527902 cites W2032842297 @default.
• W2315527902 cites W2037223803 @default.
• W2315527902 cites W2043336485 @default.
• W2315527902 cites W2044092668 @default.
• W2315527902 cites W2049079467 @default.
• W2315527902 cites W2049996223 @default.
• W2315527902 cites W2051381895 @default.
• W2315527902 cites W2056148891 @default.
• W2315527902 cites W2057905869 @default.
• W2315527902 cites W2059076592 @default.
• W2315527902 cites W2060722043 @default.
• W2315527902 cites W2063236862 @default.
• W2315527902 cites W2065684672 @default.
• W2315527902 cites W2067687494 @default.
• W2315527902 cites W2082622481 @default.
• W2315527902 cites W2084377411 @default.
• W2315527902 cites W2085522882 @default.
• W2315527902 cites W2094355815 @default.
• W2315527902 cites W2095828547 @default.
• W2315527902 cites W2104563748 @default.
• W2315527902 cites W2110300847 @default.
• W2315527902 cites W2110991312 @default.
• W2315527902 cites W2117495440 @default.
• W2315527902 cites W2118825703 @default.
• W2315527902 cites W2121288451 @default.
• W2315527902 cites W2122199548 @default.
• W2315527902 cites W2139126750 @default.
• W2315527902 cites W2139418150 @default.
• W2315527902 cites W2143981217 @default.
• W2315527902 cites W2149195123 @default.
• W2315527902 cites W2151334055 @default.
• W2315527902 cites W2153112259 @default.
• W2315527902 cites W2315504830 @default.
• W2315527902 cites W2326939007 @default.
• W2315527902 cites W2327401588 @default.
• W2315527902 cites W2327770313 @default.
• W2315527902 cites W2334932328 @default.
• W2315527902 cites W2606523589 @default.
• W2315527902 cites W289886539 @default.
• W2315527902 cites W2949364446 @default.
• W2315527902 cites W4236921344 @default.
• W2315527902 cites W4240035468 @default.
• W2315527902 cites W4248402988 @default.
• W2315527902 cites W4377077288 @default.
• W2315527902 doi "https://doi.org/10.1021/jp512349r" @default.
• W2315527902 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/25733134" @default.
• W2315527902 hasPublicationYear "2015" @default.
• W2315527902 type Work @default.
• W2315527902 sameAs 2315527902 @default.
• W2315527902 citedByCount "52" @default.
• W2315527902 countsByYear W23155279022016 @default.
• W2315527902 countsByYear W23155279022017 @default.
• W2315527902 countsByYear W23155279022018 @default.
• W2315527902 countsByYear W23155279022019 @default.
• W2315527902 countsByYear W23155279022020 @default.
• W2315527902 countsByYear W23155279022021 @default.
• W2315527902 countsByYear W23155279022022 @default.
• W2315527902 countsByYear W23155279022023 @default.
• W2315527902 crossrefType "journal-article" @default.
• W2315527902 hasAuthorship W2315527902A5004351773 @default.
• W2315527902 hasAuthorship W2315527902A5083577883 @default.
• W2315527902 hasConcept C10803110 @default.
• W2315527902 hasConcept C119049451 @default.

• next