Result 1 - 10 of total 542
The Southern medical record
2022 Volume 7, Issue 7, Page(s) 170–172
| Language | English |
|---|---|
| Publishing date | 2022-08-26 |
| Publishing country | United States |
| Document type | Journal Article |
| Database | MEDical Literature Analysis and Retrieval System OnLINE |
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Faraday discussions
2022 Volume 238, Page(s) 741–766
Abstract: ... ...
| Abstract | This |
|---|---|
| Language | English |
| Publishing date | 2022-10-21 |
| Publishing country | England |
| Document type | Journal Article |
| ISSN | 1364-5498 |
| ISSN (online) | 1364-5498 |
| DOI | 10.1039/d2fd00136e |
| Database | MEDical Literature Analysis and Retrieval System OnLINE |
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2024 Volume 15, Issue 7, Page(s) 2410–2424
Abstract: Fast and accurate prediction of solvent effects on reaction rates are crucial for kinetic modeling, chemical process design, and high-throughput solvent screening. Despite the recent advance in machine learning, a scarcity of reliable data has hindered ... ...
| Abstract | Fast and accurate prediction of solvent effects on reaction rates are crucial for kinetic modeling, chemical process design, and high-throughput solvent screening. Despite the recent advance in machine learning, a scarcity of reliable data has hindered the development of predictive models that are generalizable for diverse reactions and solvents. In this work, we generate a large set of data with the COSMO-RS method for over 28 000 neutral reactions and 295 solvents and train a machine learning model to predict the solvation free energy and solvation enthalpy of activation (ΔΔ |
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| Language | English |
| Publishing date | 2024-01-10 |
| Publishing country | England |
| Document type | Journal Article |
| ZDB-ID | 2559110-1 |
| ISSN | 2041-6539 ; 2041-6520 |
| ISSN (online) | 2041-6539 |
| ISSN | 2041-6520 |
| DOI | 10.1039/d3sc05353a |
| Database | MEDical Literature Analysis and Retrieval System OnLINE |
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(Retina ; 25,5, Suppl.)
2005
| Series title | Retina ; 25,5, Suppl. |
|---|---|
| Collection | |
| Language | English |
| Size | Getr. Zählung : zahlr. Ill., graph. Darst. |
| Publisher | Lippincott Williams & Wilkins |
| Publishing place | Hagerstown, MD |
| Publishing country | United States |
| Document type | Book |
| HBZ-ID | HT014487350 |
| Database | Catalogue ZB MED Medicine, Health |
| Shelf mark | Loan status | Location |
|---|---|---|
| Zs A 1724 -25,5,Suppl.- | not available for loan | Zeitschriften-Lesesaal |
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The Dental register
2021 Volume 31, Issue 9, Page(s) 394–400
| Language | English |
|---|---|
| Publishing date | 2021-03-10 |
| Publishing country | United States |
| Document type | Journal Article |
| Database | MEDical Literature Analysis and Retrieval System OnLINE |
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The journal of physical chemistry. A
2023 Volume 127, Issue 27, Page(s) 5637–5651
Abstract: Many industrially and environmentally relevant reactions occur in the liquid phase. An accurate prediction of the rate constants is needed to analyze the intricate kinetic mechanisms of condensed phase systems. Quantum chemistry and continuum solvation ... ...
| Abstract | Many industrially and environmentally relevant reactions occur in the liquid phase. An accurate prediction of the rate constants is needed to analyze the intricate kinetic mechanisms of condensed phase systems. Quantum chemistry and continuum solvation models are commonly used to compute liquid phase rate constants; yet, their exact computational errors remain largely unknown, and a consistent computational workflow has not been well established. In this study, the accuracies of various quantum chemical and COSMO-RS levels of theory are assessed for the predictions of liquid phase rate constants and kinetic solvent effects. The prediction is made by first obtaining gas phase rate constants and subsequently applying solvation corrections. The calculation errors are evaluated using the experimental data of 191 rate constants that comprise 15 neutral closed-shell or free radical reactions and 49 solvents. The ωB97XD/def2-TZVP level of theory combined with the COSMO-RS method at the BP-TZVP level is shown to achieve the best performance with a mean absolute error of 0.90 in log |
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| Language | English |
| Publishing date | 2023-06-28 |
| Publishing country | United States |
| Document type | Journal Article |
| ISSN | 1520-5215 |
| ISSN (online) | 1520-5215 |
| DOI | 10.1021/acs.jpca.3c01825 |
| Database | MEDical Literature Analysis and Retrieval System OnLINE |
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The Journal of chemical physics
2023 Volume 159, Issue 14
Abstract: We study the accuracy and convergence properties of the chemically significant eigenvalues method as proposed by Georgievskii et al. [J. Phys. Chem. A 117, 12146-12154 (2013)] and its close relative, dominant subspace truncation, for reduction of the ... ...
| Abstract | We study the accuracy and convergence properties of the chemically significant eigenvalues method as proposed by Georgievskii et al. [J. Phys. Chem. A 117, 12146-12154 (2013)] and its close relative, dominant subspace truncation, for reduction of the energy-grained master equation. We formally derive the connection between both reduction techniques and provide hard error bounds for the accuracy of the latter which confirm the empirically excellent accuracy and convergence properties but also unveil practically relevant cases in which both methods are bound to fall short. We propose the use of balanced truncation as an effective alternative in these cases. |
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| Language | English |
| Publishing date | 2023-10-09 |
| Publishing country | United States |
| Document type | Journal Article |
| ZDB-ID | 3113-6 |
| ISSN | 1089-7690 ; 0021-9606 |
| ISSN (online) | 1089-7690 |
| ISSN | 0021-9606 |
| DOI | 10.1063/5.0158782 |
| Database | MEDical Literature Analysis and Retrieval System OnLINE |
| Z 4' 49/16: Show issues |
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The journal of physical chemistry. A
2023 Volume 127, Issue 48, Page(s) 10268–10281
Abstract: Although charged solutes are common in many chemical systems, traditional solvation models perform poorly in calculating solvation energies of ions. One major obstacle is the scarcity of experimental data for solvated ions. In this study, we release an ... ...
| Abstract | Although charged solutes are common in many chemical systems, traditional solvation models perform poorly in calculating solvation energies of ions. One major obstacle is the scarcity of experimental data for solvated ions. In this study, we release an experiment-based aqueous ionic solvation energy data set, IonSolv-Aq, that contains hydration free energies for 118 anions and 155 cations, more than 2 times larger than the set of hydration free energies for singly charged ions contained in the 2012 Minnesota Solvation Database commonly used in benchmarking studies. We discuss sources of systematic uncertainty in the data set and use the data to examine the accuracy of popular implicit solvation models COSMO-RS and SMD for predicting solvation free energies of singly charged ionic solutes in water. Our results indicate that most SMD and COSMO-RS modeling errors for ionic solutes are systematic and correctable with empirical parameters. We discuss two systematic offsets: one across all ions and one that depends on the functional group of the ionization site. After correcting for these offsets, solvation energies of singly charged ions are predicted using COSMO-RS to 3.1 kcal mol |
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| Language | English |
| Publishing date | 2023-11-27 |
| Publishing country | United States |
| Document type | Journal Article |
| ISSN | 1520-5215 |
| ISSN (online) | 1520-5215 |
| DOI | 10.1021/acs.jpca.3c05514 |
| Database | MEDical Literature Analysis and Retrieval System OnLINE |
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International journal of medical informatics
2024 Volume 185, Page(s) 105395
Abstract: Objective: To identify and discuss theory-based studies of large-scale health information technology programs in the UK National Health Service.: Materials and methods: Using the PRISMA systematic review framework, we searched Scopus, PubMed and ... ...
| Abstract | Objective: To identify and discuss theory-based studies of large-scale health information technology programs in the UK National Health Service. Materials and methods: Using the PRISMA systematic review framework, we searched Scopus, PubMed and CINAHL databases from inception to March 2022 for theory-based studies of large-scale health IT implementations. We undertook detailed full-text analyses of papers meeting our inclusion criteria. Results: Forty-six studies were included after assessment for eligibility, of which twenty-five applied theories from the information systems arena (socio-technical approaches, normalization process theory, user acceptance theories, diffusion of innovation), twelve from sociology (structuration theory, actor-network theory, institutional theory), while nine adopted other theories. Most investigated England's National Program for IT (2002-2011), exploring various technologies among which electronic records predominated. Research themes were categorized into user factors, program factors, process outcomes, clinical impact, technology, and organizational factors. Most research was qualitative, often using a case study strategy with a longitudinal or cross-sectional approach. Data were typically collected through interviews, observation, and document analysis; sampling was generally purposive; and most studies used thematic or related analyses. Theories were generally applied in a superficial or fragmentary manner; and articles frequently lacked detail on how theoretical constructs and relationships aided organization, analysis, and interpretation of data. Conclusion: Theory-based studies of large NHS IT programs are relatively uncommon. As large healthcare programs evolve over a long timeframe in complex and dynamic environments, wider adoption of theory-based methods could strengthen the explanatory and predictive utility of research findings across multiple evaluation studies. Our review has confirmed earlier suggestions for theory selection, and we suggest there is scope for more explicit use of such theoretical constructs to strengthen the conceptual foundations of health informatics research. Additionally, the challenges of large national health informatics programs afford wide-ranging opportunities to test, refine, and adapt sociological and information systems theories. |
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| MeSH term(s) | Humans ; State Medicine ; Delivery of Health Care ; Technology ; Qualitative Research ; United Kingdom |
| Language | English |
| Publishing date | 2024-02-27 |
| Publishing country | Ireland |
| Document type | Systematic Review ; Journal Article ; Review |
| ZDB-ID | 1466296-6 |
| ISSN | 1872-8243 ; 1386-5056 |
| ISSN (online) | 1872-8243 |
| ISSN | 1386-5056 |
| DOI | 10.1016/j.ijmedinf.2024.105395 |
| Database | MEDical Literature Analysis and Retrieval System OnLINE |
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Faraday discussions
2022 Volume 238, Page(s) 380–404
Abstract: The full energy-grained master equation (ME) is too large to be conveniently used in kinetic modeling, so almost always it is replaced by a reduced model using phenomenological rate coefficients. The accuracy of several methods for obtaining these ... ...
| Abstract | The full energy-grained master equation (ME) is too large to be conveniently used in kinetic modeling, so almost always it is replaced by a reduced model using phenomenological rate coefficients. The accuracy of several methods for obtaining these pressure-dependent phenomenological rate coefficients, and so for constructing a reduced model, is tested against direct numerical solutions of the full ME, and the deviations are sometimes quite large. An algebraic expression for the error between the popular chemically-significant eigenvalue (CSE) method and the exact ME solution is derived. An alternative way to compute phenomenological rate coefficients, simulation least-squares (SLS), is presented. SLS is often about as accurate as CSE, and sometimes has significant advantages over CSE. One particular variant of SLS, using the matrix exponential, is as fast as CSE, and seems to be more robust. However, all of the existing methods for constructing reduced models to approximate the ME, including CSE and SLS, are inaccurate under some conditions, and sometimes they fail dramatically due to numerical problems. The challenge of constructing useful reduced models that more reliably emulate the full ME solution is discussed. |
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| MeSH term(s) | Models, Theoretical ; Kinetics ; Computer Simulation ; Least-Squares Analysis |
| Language | English |
| Publishing date | 2022-10-21 |
| Publishing country | England |
| Document type | Journal Article |
| ISSN | 1364-5498 |
| ISSN (online) | 1364-5498 |
| DOI | 10.1039/d2fd00040g |
| Database | MEDical Literature Analysis and Retrieval System OnLINE |
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