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- Aidas, Kestutis, et al.
(författare)
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The Dalton quantum chemistry program system
- 2014
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Ingår i: WIREs Computational Molecular Science. - : Wiley. - 1759-0876 .- 1759-0884. ; 4:3, s. 269-284
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Tidskriftsartikel (refereegranskat)abstract
- Dalton is a powerful general-purpose program system for the study of molecular electronic structure at the Hartree-Fock, Kohn-Sham, multiconfigurational self-consistent-field, MOller-Plesset, configuration-interaction, and coupled-cluster levels of theory. Apart from the total energy, a wide variety of molecular properties may be calculated using these electronic-structure models. Molecular gradients and Hessians are available for geometry optimizations, molecular dynamics, and vibrational studies, whereas magnetic resonance and optical activity can be studied in a gauge-origin-invariant manner. Frequency-dependent molecular properties can be calculated using linear, quadratic, and cubic response theory. A large number of singlet and triplet perturbation operators are available for the study of one-, two-, and three-photon processes. Environmental effects may be included using various dielectric-medium and quantum-mechanics/molecular-mechanics models. Large molecules may be studied using linear-scaling and massively parallel algorithms. Dalton is distributed at no cost from for a number of UNIX platforms.
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| 4. |
- Hohenschurz-Schmidt, David, et al.
(författare)
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Recommendations for the development, implementation, and reporting of control interventions in efficacy and mechanistic trials of physical, psychological, and self-management therapies : the CoPPS Statement
- 2023
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Ingår i: BMJ. British Medical Journal. - : BMJ Publishing Group Ltd. - 0959-8146 .- 0959-535X. ; 381, s. e072108-
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Tidskriftsartikel (refereegranskat)abstract
- Control interventions (often called "sham," "placebo," or "attention controls") are essential for studying the efficacy or mechanism of physical, psychological, and self-management interventions in clinical trials. This article presents core recommendations for designing, conducting, and reporting control interventions to establish a quality standard in non-pharmacological intervention research. A framework of additional considerations supports researchers' decision making in this context. We also provide a reporting checklist for control interventions to enhance research transparency, usefulness, and rigour.
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| 6. |
- Kongsted, Jacob, et al.
(författare)
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Coupled cluster calculations of the optical rotation of S-propylene oxide in gas phase and solution
- 2005
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Ingår i: Chemical Physics Letters. - : Elsevier BV. - 0009-2614. ; 401:4-6, s. 385-392
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Tidskriftsartikel (refereegranskat)abstract
- We present ab initio calculations of the optical rotation of S-propylene oxide in both gas phase and solution using the coupled cluster methodology combined with a dielectric continuum description of the solvent. The coupled cluster calculations are performed using the CCS, CC2, CCSD and CC3 methods. None of the presented gas phase results are in accord with the experimental sign of the optical rotation at 355 nm. Thereby, the experimental sign change between the gas phase and the cyclohexane,solution optical rotation at 355 nm is not reproduced theoretically. The vibrational effects are considered to be significant and may be of crucial importance in order to bring accordance between the calculated and the experimentally established sign of the gas phase optical rotation at 355 nm. (C) 2004 Elsevier B.V. All rights reserved.
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| 7. |
- Molgaard Nielsen, A, et al.
(författare)
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The patient enablement instrument for backpain : reliability, content validity, constructvalidity and responsiveness
- 2021
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Ingår i: Health and Quality of Life Outcomes. - : BioMed Central. - 1477-7525. ; 19
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Tidskriftsartikel (refereegranskat)abstract
- BackgroundCurrently, there are no outcome measures assessing the ability of people with non-specific low back pain to self-manage their illness. Inspired by the ‘Patient Enablement Instrument’, we developed the Patient Enablement Instrument for Back Pain (PEI-BP). The aim of this study was to describe the development of the Patient Enablement Instrument for Back Pain (PEI-BP) and investigate content validity, construct validity, internal consistency, test–retest reliability, measurement error, responsiveness and floor and ceiling effects.MethodsThe PEI-BP consists of 6 items that are rated on a 0–10 Numeric Rating Scale. Measurement properties were evaluated using the COSMIN taxonomy and were based on three cohorts from primary care with low back pain: The content validity cohort (N = 14) which participated in semi-structured interviews, the GLA:D® Back cohort (N = 272) and the test–retest cohort (N = 37) which both completed self-reported questionnaires. For construct validity and responsiveness, enablement was compared to disability (Oswestry Disability Index), back pain beliefs (Brief Illness Perception Questionnaire), fear avoidance (Fear-Avoidance Beliefs Questionnaire—physical activity), mental health (SF-36), educational level and number of previous episodes of low back pain.ResultsThe PEI-BP was found to have acceptable content validity, construct validity, reliability (internal consistency, test–retest reliability and measurement error) and responsiveness. The Smallest Detectable Change was 10.1 points illustrating that a patient would have to change more than 1/6 of the scale range for it to be a true change. A skewed distribution towards the high scores were found at baseline indicating a potentially problematic ceiling effect in the current population.ConclusionsThe PEI-BP can be considered a valid and reliable tool to measure enablement on people seeking care for non-specific LBP. Further testing of the PEI-BP in populations with more severe LBP is recommended.
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| 10. |
- Kongsted, J, et al.
(författare)
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Dipole and quadrupole moments of liquid water calculated within the coupled cluster/molecular mechanics method
- 2002
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Ingår i: Chemical Physics Letters. - 0009-2614. ; 364:3-4, s. 379-386
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Tidskriftsartikel (refereegranskat)abstract
- We present the first study of dipole and quadrupole moments of liquid water calculated using coupled cluster/molecular mechanics (COMM) methods. CUMM methods are used to calculate the total dipole moment of the water dimer and the results are compared to the corresponding ab initio quantum mechanical calculations. For liquid water we find that the introduction of polarization effects are very important for an accurate determination of dipole and quadrupole moments. Furthermore, we find that neglecting the correlation effects in the quantum mechanical part of the system leads to an overestimation of the interaction between the two sub-systems.
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