| 1. |
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| 2. |
- Klionsky, Daniel J., et al.
(author)
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Guidelines for the use and interpretation of assays for monitoring autophagy
- 2012
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In: Autophagy. - : Informa UK Limited. - 1554-8635 .- 1554-8627. ; 8:4, s. 445-544
-
Research review (peer-reviewed)abstract
- In 2008 we published the first set of guidelines for standardizing research in autophagy. Since then, research on this topic has continued to accelerate, and many new scientists have entered the field. Our knowledge base and relevant new technologies have also been expanding. Accordingly, it is important to update these guidelines for monitoring autophagy in different organisms. Various reviews have described the range of assays that have been used for this purpose. Nevertheless, there continues to be confusion regarding acceptable methods to measure autophagy, especially in multicellular eukaryotes. A key point that needs to be emphasized is that there is a difference between measurements that monitor the numbers or volume of autophagic elements (e.g., autophagosomes or autolysosomes) at any stage of the autophagic process vs. those that measure flux through the autophagy pathway (i.e., the complete process); thus, a block in macroautophagy that results in autophagosome accumulation needs to be differentiated from stimuli that result in increased autophagic activity, defined as increased autophagy induction coupled with increased delivery to, and degradation within, lysosomes (in most higher eukaryotes and some protists such as Dictyostelium) or the vacuole (in plants and fungi). In other words, it is especially important that investigators new to the field understand that the appearance of more autophagosomes does not necessarily equate with more autophagy. In fact, in many cases, autophagosomes accumulate because of a block in trafficking to lysosomes without a concomitant change in autophagosome biogenesis, whereas an increase in autolysosomes may reflect a reduction in degradative activity. Here, we present a set of guidelines for the selection and interpretation of methods for use by investigators who aim to examine macroautophagy and related processes, as well as for reviewers who need to provide realistic and reasonable critiques of papers that are focused on these processes. These guidelines are not meant to be a formulaic set of rules, because the appropriate assays depend in part on the question being asked and the system being used. In addition, we emphasize that no individual assay is guaranteed to be the most appropriate one in every situation, and we strongly recommend the use of multiple assays to monitor autophagy. In these guidelines, we consider these various methods of assessing autophagy and what information can, or cannot, be obtained from them. Finally, by discussing the merits and limits of particular autophagy assays, we hope to encourage technical innovation in the field.
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| 3. |
- Abercrombie, Daniel, et al.
(author)
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Dark Matter benchmark models for early LHC Run-2 Searches : Report of the ATLAS/CMS Dark Matter Forum
- 2020
-
In: Physics of the Dark Universe. - : Elsevier BV. - 2212-6864. ; 27
-
Journal article (peer-reviewed)abstract
- This document is the final report of the ATLAS-CMS Dark Matter Forum, a forum organized by the ATLAS and CMS collaborations with the participation of experts on theories of Dark Matter, to select a minimal basis set of dark matter simplified models that should support the design of the early LHC Run-2 searches. A prioritized, compact set of benchmark models is proposed, accompanied by studies of the parameter space of these models and a repository of generator implementations. This report also addresses how to apply the Effective Field Theory formalism for collider searches and present the results of such interpretations.
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| 4. |
- Bousquet, Jean, et al.
(author)
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Allergic Rhinitis and its Impact on Asthma (ARIA) Phase 4 (2018) : Change management in allergic rhinitis and asthma multimorbidity using mobile technology
- 2019
-
In: Journal of Allergy and Clinical Immunology. - : Elsevier. - 0091-6749 .- 1097-6825. ; 143:3, s. 864-879
-
Journal article (peer-reviewed)abstract
- Allergic Rhinitis and its Impact on Asthma (ARIA) has evolved from a guideline by using the best approach to integrated care pathways using mobile technology in patients with allergic rhinitis (AR) and asthma multimorbidity. The proposed next phase of ARIA is change management, with the aim of providing an active and healthy life to patients with rhinitis and to those with asthma multimorbidity across the lifecycle irrespective of their sex or socioeconomic status to reduce health and social inequities incurred by the disease. ARIA has followed the 8-step model of Kotter to assess and implement the effect of rhinitis on asthma multimorbidity and to propose multimorbid guidelines. A second change management strategy is proposed by ARIA Phase 4 to increase self-medication and shared decision making in rhinitis and asthma multimorbidity. An innovation of ARIA has been the development and validation of information technology evidence-based tools (Mobile Airways Sentinel Network [MASK]) that can inform patient decisions on the basis of a self-care plan proposed by the health care professional.
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| 5. |
- Blevis, Eli, et al.
(author)
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Ecological perspectives in HCI : promise, problems, and potential
- 2015
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In: CHI EA '15. - New York : ACM Press. ; , s. 2402-2404
-
Conference paper (peer-reviewed)abstract
- The aim of the workshop is to provide a forum for researchers and practitioners to discuss the present and future of ecological perspectives in HCI. The participants will reflect on the current uses and interpretations of “ecology” and related concepts in the field. The workshop will assess the potential of ecological perspectives in HCI for supporting rich and meaningful analysis, as well as innovative design, of interactive technologies in real-life contexts.
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| 6. |
- Burnett, Dayle, et al.
(author)
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Distress Levels of Parents of Children with Neurodevelopmental Disorders during the COVID-19 Pandemic : A Comparison between Italy and Australia
- 2021
-
In: International Journal of Environmental Research and Public Health. - : MDPI. - 1661-7827 .- 1660-4601. ; 18:21
-
Journal article (peer-reviewed)abstract
- Parents of children with a neurodevelopmental disorder (NDD) report higher levels of distress compared to those of typically developing children. Distress levels may be heightened by the restrictions associated with the COVID-19 pandemic. However, it is unclear whether distress levels of parents varied by the diagnosis of neurodevelopmental disorder in children during the COVID-19 pandemic. This study aims to investigate whether parental distress was influenced by the type of NDD. Participants were from Australia (N = 196) and Italy (N = 200); the parents of children aged 3-18 were invited to complete an online self-reported survey which included the 6-item Kessler Psychological Distress Scale (K6) to determine parental distress. The results show that intellectual or learning disorder (ILD) is a major contributor to parental distress compared to other NDDs in both Australia and Italy. Moreover, the worsening of symptomatic changes in children with NDDs was significantly associated with parental distress. The differences between the two countries in terms of the pandemic impact, however, were not statistically significant. The results suggest that intervention strategies need to be tailored for individual clinical information and factor in the society's stringency level of anti-contagion policies to improve parental wellbeing.
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| 7. |
- Cappelli, Chiara, et al.
(author)
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The molecular electric quadrupole moment and electric field gradient induced birefringence (Buckingham effect) of Cl2
- 2004
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In: Journal of Computational Methods in Sciences and Engineering. - 1472-7978 .- 1875-8983. ; 4:3, s. 365-380
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Journal article (peer-reviewed)abstract
- An ab initio investigation of the molecular properties rationalizing the electric-field-gradient induced birefringence (Buckingham effect) for Cl_2 is presented. The quadrupole moment is determined using hierarchies of basis sets and wavefunction models. The electric dipole polarizability, the dipole - dipole - quadrupole and dipole - dipole - magnetic dipole hyperpolarizabilities are determined exploiting a Coupled Cluster Singles and Doubles (CCSD) response approach. The properties are zero-point vibrationally averaged, and the contribution of excited ro-vibrational states accounted for. To this end, the interatomic ^1Σ_g^+ ground state potential has been computed at CCSD plus perturbative triples - CCSD(T) - level employing a large augmented correlation consistent basis set. The effect of relativity is estimated at the Dirac-Hartree-Fock level. Our best value for the quadrupole moment of Cl_2 is (2.327 ± 0.010) au and it is in excellent agreement with experiment which, after revision and dependent on the procedure employed for correcting the original estimate of (2.24 ± 0.04) au of Graham et al., [Mol. Phys., 93, 49, (1998)], ranges from (2.31 ± 0.04) au to (2.36 ± 0.04) au.
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| 8. |
- Cukras, Janusz, et al.
(author)
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A complex-polarization-propagator protocol for magneto-chiral axial dichroism and birefringence dispersion
- 2016
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In: Physical Chemistry, Chemical Physics - PCCP. - : ROYAL SOC CHEMISTRY. - 1463-9076 .- 1463-9084. ; 18:19, s. 13267-13279
-
Journal article (peer-reviewed)abstract
- A computational protocol for magneto-chiral dichroism and magneto-chiral birefringence dispersion is presented within the framework of damped response theory, also known as complex polarization propagator theory, at the level of time-dependent Hartree-Fock and time-dependent density functional theory. Magneto-chiral dichroism and magneto-chiral birefringence spectra in the (resonant) frequency region below the first ionization threshold of R-methyloxirane and L-alanine are presented and compared with the corresponding results obtained for both the electronic circular dichroism and the magnetic circular dichroism. The additional information content yielded by the magneto-chiral phenomena, as well as their potential experimental detectability for the selected species, is discussed.
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| 9. |
- Ekström, Ulf, et al.
(author)
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Four-component Hartree–Fock calculations of magnetic-field induced circular birefringence—Faraday effect—in noble gases and dihalogens
- 2005
-
In: The Journal of Chemical Physics. - : AIP Publishing. - 1050-2947 .- 1094-1622 .- 0021-9606 .- 1089-7690. ; 122, s. 074321-
-
Journal article (peer-reviewed)abstract
- Theeffects of relativity on the magnetic-field induced circular birefringence, orFaraday effect, in He, Ne, Ar, Xe, Rn, F2, Cl2,Br2, and I2 have been determined at the four-component Hartree–Focklevel of theory. A measure of the birefringence is givenby the Verdet constant, which is a third-order molecular propertyand thus relates to quadratic response functions. A fully analyticalnonlinear polarization propagator approach is employed. The results are gaugeinvariant as a consequence of the spatial symmetries in themolecular systems. The calculations include electronic as well as vibrationalcontributions to the property. Comparison with experiment is made forHe, Ne, Ar, Xe, and Cl2, and, apart from neon,the theoretical values of the Verdet constant are within 10%of the experimental ones. The inclusion of nonrelativistically spin-forbidden excitationsin the propagator parametrization has significant effects on the dispersionin general, but such effects are in the general caselargely explained by the use of a resonant-divergent propagator theory.In the present work we do, however, observe noticeable relativisticcorrections to the Verdet constant in the off-resonant regions forsystems with light elements (F2 and Cl2), and nonrelativistic resultsfor the Verdet constant of Br2 are in error by25% in the low-frequency region. ©2005 American Institute of Physics.
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| 10. |
- Fahleson, Tobias, et al.
(author)
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A QM/MM and QM/QM/MM study of Kerr, Cotton-Mouton and Jones linear birefringences in liquid acetonitrile
- 2018
-
In: Physical Chemistry, Chemical Physics - PCCP. - : Royal Society of Chemistry. - 1463-9076 .- 1463-9084. ; 20:5, s. 3831-3840
-
Journal article (peer-reviewed)abstract
- QM/MM and QM/QM/MM protocols are applied to the ab initio study of the three linear birefringences Kerr, Cotton-Mouton, and Jones, as shown by acetonitrile in the gas and pure liquid phases. The relevant first-order properties as well as linear, quadratic, and cubic frequency-dependent response functions were computed using time-dependent Kohn-Sham density-functional theory with use of the standard CAM-B3LYP functional. In the liquid phase, a series of room temperature (293.15 K) molecular dynamics snapshots were selected, for which averaged values of the observables were obtained at an optical wavelength of 632.8 nm. The birefringences were computed for electric and magnetic induction fields corresponding to the laboratory setup previously employed by T. Roth and G. L. J. A. Rikken in Phys. Rev. Lett., 2000, 85, 4478. Under these conditions, acetonitrile is shown to exhibit a weak Jones response-in fact roughly 6.5 times smaller than the limit of detection of the apparatus employed in the measurements mentioned above. A comparison is made with the corresponding gas-phase results and an assessment is made of the index of measurability, estimating the degree of overlap of the three birefringences in actual measurements. For acetonitrile, it is shown that this index is a factor of 3.6 and 6.7 larger than that of methylcyclopentadienyl-Mn-tricarbonyl and cyclohexadienyl-Fe-tricarbonyl, respectively-two compounds reported in Phys. Rev. Lett., 2000, 85, 4478 to exhibit a strong Jones signal.
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| 11. |
- Fahleson, Tobias, 1989-, et al.
(author)
-
A QM/MM and QM/QM/MM study of Kerr, Cotton--Mouton and Jones linear birefringences in liquid acetonitrile
- 2017
-
In: Physical Chemistry, Chemical Physics - PCCP. - : Royal Society of Chemistry. - 1463-9076 .- 1463-9084.
-
Journal article (peer-reviewed)abstract
- QM/MM and QM/QM/MM protocols are applied to the ab initio study of the three linear bire-fringences Kerr, Cotton–Mouton, and Jones, as shown by acetonitrile in the gas and pureliquid phases. The relevant first-order properties as well as linear, quadratic, and cubicfrequency-dependent response functions were computed using time-dependent Kohn–Shamdensity-functional theory with use of the standard CAM-B3LYP functional. In the liquid phase,a series of room temperature (293.15 K) molecular dynamics snapshots were selected, for whichaveraged values of the observables were obtained at an optical wavelength of 632.8 nm. Thebirefringences were computed for electric and magnetic induction fields corresponding to the lab-oratory setup previously employed by Roth and Rikken in Phys. Rev. Lett. 85, 4478, (2000).Under these conditions, acetonitrile is shown to exhibit a weak Jones response — in fact roughly6.5 times smaller than the limit of detection of the apparatus employed in the measurementsmentioned above. A comparison is made with the corresponding gas-phase results and an as-sessment is made of the index of measureability, estimating the degree of overlap of the threebirefringences in actual measurements. For acetonitrile, it is shown that this index is a factorof 3.6 and 6.7 larger than that of methylcyclopentadienyl-Mn-tricarbonyl and cyclohexadienyl-Fe-tricarbonyl, respectively — two compounds reported in Phys. Rev. Lett. 85, 4478, (2000) to exhibita strong Jones signal.
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| 12. |
- Jansik, Branislav, et al.
(author)
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Ab initio study of the two-photon circular dichroism in chiral natural amino acids
- 2007
-
In: Journal of Physical Chemistry B. - : American Chemical Society (ACS). - 1520-6106 .- 1520-5207. ; 111:2, s. 446-460
-
Journal article (peer-reviewed)abstract
- Two-photon circular dichroism spectra calculated within an origin-invariant density functional theory approximation in the absorption region where the lowest electronic excited states appear are presented for all 19 essential amino acids in the gas phase. A comparison of intensities and characteristic features is made with the corresponding two-photon absorption and one-photon circular dichroism spectra for each species. Also, the contributions of the electric dipole, magnetic dipole, and electric quadrupole transitions to the rotational strengths are analyzed in some detail. The remarkable fingerprinting capabilities of the two-photon circular dichroism spectroscopy are highlighted.
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| 13. |
- Jansik, Branislav, et al.
(author)
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Strong two-photon circular dichroism in helicenes : A theoretical investigation
- 2008
-
In: Journal of Chemical Theory and Computation. - : American Chemical Society (ACS). - 1549-9618 .- 1549-9626. ; 4:3, s. 457-467
-
Journal article (peer-reviewed)abstract
- Using a recently derived origin-invariant quadratic response approach combined with time-dependent density functional theory, four representative helicenes are shown to present a very strong two-photon circular dichroism (TPCD) response, which makes them candidates for the first experimental observation of a TPCD effect. The large response is attributed to the unique combination of chirality and electron delocalization. Comparison with electronic circular dichroism and two-photon absorption (TPA) shows that the three effects exhibit complementary features for unravelling the molecular structures. In particular, for the four (M)-helicenes studied here, the first, i.e., low-energy, dominant Cotton band is always negative, whereas for TPCD it is positive. From an analysis of the frontier orbitals describing most of the one-electron excitation vectors, the largest TPCD response of tetramethoxy-bisquinone-dithia-[7]-helicene has been attributed to the charge-transfer character of the excited state, like for the parent TPA effect. Moreover, the TPCD intensities are found to be mostly governed by the electric and magnetic dipole contributions, while the electric quadrupole terms are, on a relative basis, less important.
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| 14. |
- Kaptelinin, Victor, et al.
(author)
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Crafting user experience of self-service technologies : Key challenges and potential solutions
- 2014
-
In: DIS Companion '14. - : ACM Digital Library. ; , s. 199-202
-
Conference paper (peer-reviewed)abstract
- Self-service technologies (SSTs) are becoming an increasingly important factor shaping the everyday environments in which we live. The aim of this one-day workshop is to explore key challenges for HCI and interaction design, related to current trends in the development and use of SSTs. The workshop will gather interested researchers and practitioners in order to (a) collaboratively identify a set of issues related to analysis, design, and evaluation of SSTs and (b) discuss potential approaches to understanding and crafting user experience with self-service technologies.
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| 15. |
- Kula, Mathias, et al.
(author)
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Ab initio study of the magneto-optical rotation of diastereoisomers
- 2008
-
In: ChemPhysChem. - : Wiley. - 1439-4235 .- 1439-7641. ; 9:3, s. 462-469
-
Journal article (peer-reviewed)abstract
- Experimental studies on the natural optical activity and Faraday rotation of the three different stereoisomers of tartaric acid were reported recently by Ruchon et al. [Chem. Phys., Lett. 2005, 412, 411]. The authors noted that the Faraday rotation of the meso (R,S) system differed from those of the (S,S) and (R,R) enantiomers, and derived a simple dipole-dipole interaction model to describe what they claim to be a "new property". We present the results of both density functional theory (DFT) and coupled cluster calculations for a structurally elementary model system composed of two chiral carbon atoms presenting three diastereoisomers (C2H2Cl2F2), as well as a detailed DFT study of the natural and magnetic-field-induced optical rotation of tartaric acid. The effects of electron correlation, basis set, and conformational flexibility are analyzed. It is found that the specific Faraday rotations of the chiral (R,R) and mesa forms of tartaric acid (for lambda = 632.8 nm) differ by about 3%, a value which is quite close In magnitude-but of opposite sign-to that obtained with the simplified model proposed by Ruchon and co-workers.
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| 16. |
- Li, Junfeng, 1982-
(author)
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Theoretical Studies on Vibrationally Resolved Optical Spectra of Polycyclic Aromatic Molecules
- 2019
-
Doctoral thesis (other academic/artistic)abstract
- Polycyclic aromatic molecules are of great interest owing to their many important applications in chemistry and have therefore been the focus of investigations for over half a century with spectroscopic techniques. This thesis is devoted to the modeling of vibrationally resolved optical spectra of polycyclic aromatic molecules. The general goal is to demonstrate the importance of nuclear motion on the electronic spectra and provide reliable spectral assignments and spectral fingerprints to distinguish different molecular isomers that are often not possible to be identified by experiments alone. In this thesis, four sets of polycyclic aromatic molecules have been systematically studied by using quantum chemistry methods. The simulated vibronic spectra are in good agreement with their experimental counterparts, which enables to provide correct reassignments for the electronic spectra.
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| 17. |
- Lin, Na, et al.
(author)
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Differences in Two-Photon and One-Photon Absorption Profiles Induced by Vibronic Coupling : The Case of Dioxaborine Heterocyclic Dye
- 2011
-
In: ChemPhysChem. - : Wiley. - 1439-4235 .- 1439-7641. ; 12:17, s. 3392-3403
-
Journal article (peer-reviewed)abstract
- A theoretical study of a dioxaborine heterocyclic compound in solution provides a case study for an analysis of the effects induced by the so-called HerzbergTeller (HT) vibronic coupling on the one- (OPA) and two-photon absorption (TPA) spectra. For TPA, the HT vibronic coupling induces differences in the shapes of the absorption band. The study highlights the importance of vibronic coupling as a potentially important mechanism in absorption spectroscopy, able to explain differences in the OPA/TPA spectra.
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| 18. |
- Lopez Cacheiro, Javier, et al.
(author)
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Theoretical pressure and dielectric second virial coefficients of CO-Ar
- 2008
-
In: Molecular Physics. - : Informa UK Limited. - 1362-3028 .- 0026-8976. ; 106:7, s. 881-892
-
Journal article (peer-reviewed)abstract
- Using coupled cluster singles and doubles linear response theory and the d-aug-cc-pVTZ basis set extended with a 3s3p2d1f1g set of midbond functions, the interaction induced electric dipole polarisability surface of the CO-Ar van der Waals complex is computed. Combining this surface with accurate intermolecular potential energy and electric dipole surfaces, the pressure and dielectric second virial coefficients of the complex are calculated by a classical statistical approach. Excellent agreement with experimental results (to within the experimental error bars) is obtained for the pressure second virial coefficient over a range of temperatures. No previous experimental or theoretical investigations have been carried out for the dielectric second virial coefficient, B-epsilon(T), which is estimated to be about 1.9 cm(6) mol(-1) at room temperature. This value results from a balance of terms due to the interaction induced electric dipole polarisability (predominant at high temperatures) and orientational electric dipole contributions.
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| 19. |
- Montagna, Giulia, et al.
(author)
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Long-term osteogenic differentiation of human bone marrow stromal cells in simulated microgravity : novel proteins sighted
- 2022
-
In: Cellular and Molecular Life Sciences. - : Springer Science and Business Media LLC. - 1420-682X .- 1420-9071. ; 79:10
-
Journal article (peer-reviewed)abstract
- Microgravity-induced bone loss is a major concern for space travelers. Ground-based microgravity simulators are crucial to study the effect of microgravity exposure on biological systems and to address the limitations posed by restricted access to real space. In this work, for the first time, we adopt a multidisciplinary approach to characterize the morphological, biochemical, and molecular changes underlying the response of human bone marrow stromal cells to long-term simulated microgravity exposure during osteogenic differentiation. Our results show that osteogenic differentiation is reduced while energy metabolism is promoted. We found novel proteins were dysregulated under simulated microgravity, including CSC1-like protein, involved in the mechanotransduction of pressure signals, and PTPN11, SLC44A1 and MME which are involved in osteoblast differentiation pathways and which may become the focus of future translational projects. The investigation of cell proteome highlighted how simulated microgravity affects a relatively low number of proteins compared to time and/or osteogenic factors and has allowed us to reconstruct a hypothetical pipeline for cell response to simulated microgravity. Further investigation focused on the application of nanomaterials may help to increase understanding of how to treat or minimize the effects of microgravity.
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| 20. |
- Oprea, Corneliu I., 1976-
(author)
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Density Functional Response Theory with Applications to Electron and Nuclear Magnetic Resonance
- 2007
-
Doctoral thesis (other academic/artistic)abstract
- This thesis presents quantum chemical calculations, applications of the response function formalism recently implemented within the framework of density functional theory by our research group. The purpose of the calculations is to assess the performance of this perturbative approach to determining heavy atom effects on magnetic resonance parameters. Relativistic corrections can be generated by spin-orbit interactions or by scalar relativistic effects due to high velocity electrons in the atomic core region of heavy atoms. In this work, the evaluation of nuclear magnetic resonance parameters is considered, the nuclear shielding tensor and the indirect nuclear spin-spin coupling tensor. For series of homologous compounds, it is found that both types of corrections to these parameters are increasing in size upon substitution of a constituent atom by a heavier element, but that their relative importance is system dependent. The obtained results are compatible with the ones provided by electron correlated ab initio methods, and a qualitative agreement with experimentally determined parameters is overall achieved. The methodology presented in this thesis aims to be a practical approach which can be applied in the study of molecular properties of large systems. This thesis also addresses the calculation of hyperfine coupling constants, and evaluates a novel approach to the treatment of spin-polarization in spin restricted calculations without the spin contamination associated with spin unrestricted calculations
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| 21. |
- Proto, Monica, et al.
(author)
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Transport Infrastructure Surveillance and Monitoring by Electromagnetic Sensing : The ISTIMES Project
- 2010
-
In: Sensors. - : MDPI AG. - 1424-8220. ; 10:12, s. 10620-10639
-
Journal article (peer-reviewed)abstract
- The ISTIMES project, funded by the European Commission in the frame of a joint Call "ICT and Security" of the Seventh Framework Programme, is presented and preliminary research results are discussed. The main objective of the ISTIMES project is to design, assess and promote an Information and Communication Technologies (ICT)-based system, exploiting distributed and local sensors, for non-destructive electromagnetic monitoring of critical transport infrastructures. The integration of electromagnetic technologies with new ICT information and telecommunications systems enables remotely controlled monitoring and surveillance and real time data imaging of the critical transport infrastructures. The project exploits different non-invasive imaging technologies based on electromagnetic sensing (optic fiber sensors, Synthetic Aperture Radar satellite platform based, hyperspectral spectroscopy, Infrared thermography, Ground Penetrating Radar-, low-frequency geophysical techniques, Ground based systems for displacement monitoring). In this paper, we show the preliminary results arising from the GPR and infrared thermographic measurements carried out on the Musmeci bridge in Potenza, located in a highly seismic area of the Apennine chain (Southern Italy) and representing one of the test beds of the project.
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| 22. |
- Raffa, Giovana, et al.
(author)
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Mapping and Preserving the Visuospatial Network by repetitive nTMS and DTI Tractography in Patients With Right Parietal Lobe Tumors
- 2021
-
In: Frontiers in Oncology. - : Frontiers Media S.A.. - 2234-943X. ; 11
-
Journal article (peer-reviewed)abstract
- Introduction: The goal of brain tumor surgery is the maximal resection of neoplastic tissue, while preserving the adjacent functional brain tissues. The identification of functional networks involved in complex brain functions, including visuospatial abilities (VSAs), is usually difficult. We report our preliminary experience using a preoperative planning based on the combination of navigated transcranial magnetic stimulation (nTMS) and DTI tractography to provide the preoperative 3D reconstruction of the visuospatial (VS) cortico-subcortical network in patients with right parietal lobe tumors.Material and Methods: Patients affected by right parietal lobe tumors underwent mapping of both hemispheres using an nTMS-implemented version of the Hooper Visual Organization Test (HVOT) to identify cortical areas involved in the VS network. DTI tractography was used to compute the subcortical component of the network, consisting of the three branches of the superior longitudinal fasciculus (SLF). The 3D reconstruction of the VS network was used to plan and guide the safest surgical approach to resect the tumor and avoid damage to the network. We retrospectively analyzed the cortical distribution of nTMS-induced errors, and assessed the impact of the planning on surgery by analyzing the extent of tumor resection (EOR) and the occurrence of postoperative VSAs deficits in comparison with a matched historical control group of patients operated without using the nTMS-based preoperative reconstruction of the VS network.Results: Twenty patients were enrolled in the study (Group A). The error rate (ER) induced by nTMS was higher in the right vs. the left hemisphere (p=0.02). In the right hemisphere, the ER was higher in the anterior supramarginal gyrus (aSMG) (1.7%), angular gyrus (1.4%) superior parietal lobule (SPL) (1.3%), and dorsal lateral occipital gyrus (dLoG) (1.2%). The reconstruction of the cortico-subcortical VS network was successfully used to plan and guide tumor resection. A gross total resection (GTR) was achieved in 85% of cases. After surgery no new VSAs deficits were observed and a slightly significant improvement of the HVOT score (p=0.02) was documented. The historical control group (Group B) included 20 patients matched for main clinical characteristics with patients in Group A, operated without the support of the nTMS-based planning. A GTR was achieved in 90% of cases, but the postoperative HVOT score resulted to be worsened as compared to the preoperative period (p=0.03). The comparison between groups showed a significantly improved postoperative HVOT score in Group A vs. Group B (p=0.03).Conclusions: The nTMS-implemented HVOT is a feasible approach to map cortical areas involved in VSAs. It can be combined with DTI tractography, thus providing a reconstruction of the VS network that could guide neurosurgeons to preserve the VS network during tumor resection, thus reducing the occurrence of postoperative VSAs deficits as compared to standard asleep surgery.
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| 23. |
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| 24. |
- Rizzo, Antonio, et al.
(author)
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Ab initio study of the circular intensity difference in electric-field-induced second harmonic generation of chiral natural amino acids
- 2013
-
In: Physical Chemistry, Chemical Physics - PCCP. - : Royal Society of Chemistry (RSC). - 1463-9076 .- 1463-9084. ; 15:4, s. 1198-1207
-
Journal article (peer-reviewed)abstract
- We present a systematic computational study of circular intensity difference (CID) in electric-field-induced second harmonic generation (EFISHG) of some representative chiral natural amino acids (Alanine, Arginine, Aspartic Acid, Cysteine and Tryptophan), taking into account the electric-dipole, electric-quadrupole and magnetic-dipole interactions. The calculations are performed by applying cubic response theory at both Hartree-Fock and Density Functional theory levels, the latter with the popular Becke-three parameters, Lee, Yang and Parr (B3LYP) functional. Special focus is given to the basis set, electron correlation and origin dependence of the properties. The full set of molecular parameters defined by Lam and Thirunamachandran in their reference theoretical paper published in 1982 [J. Chem. Phys., 1982, 77, 3810] is obtained and discussed. This permits the prediction of the CID observable for different possible experimental setups.
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| 25. |
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| 26. |
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| 27. |
- Rizzo, Antonio, et al.
(author)
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Origin invariant approaches to the calculation of two-photon circular dichroism
- 2006
-
In: Journal of Chemical Physics. - : AIP Publishing. - 0021-9606 .- 1089-7690. ; 125:6
-
Journal article (peer-reviewed)abstract
- The origin dependence of the expression of two-photon circular dichroism in the length formulation employed by the authors in a recent computational study [B. Jansik , Chem. Phys. Lett. 414, 461 (2005)] is discussed in detail, and some inherently origin invariant alternative formulations are introduced. Extensive computational tests on a small reference chiral system, namely, a chiral form of H2O2, are performed at the density functional theory (DFT)/B3LYP level of theory with large diffuse correlation consistent basis sets. The results indicate that the velocity formulation originally proposed by Tinoco, Jr. [J. Chem. Phys. 62, 1006 (1975)] provides the most convenient approach for an origin invariant calculation of two-photon circular dichroism.
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| 28. |
- Rubio Pons, Oscar
(author)
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Charge-transfer excitations and phtophysical properties of molecular building blocks
- 2005
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Doctoral thesis (other academic/artistic)abstract
- This thesis reports a state-of-the-art theoretical study of photophysical properties of organic charge-transfer aromatic molecules. These molecules are building blocks of molecular functional materials used in modern photonics technology and play essential roles in chemistry and biology in general. A good understanding of these systems is thus important. The theoretical results for permanent dipole moments of some substituted benzenes have been obtained using the coupled cluster singles and doubles (CCSD) method. The performance of density functional theory (DFT) for the geometry and electronic properties has been compared with that of traditional ab initio methods, such as Hartree-Fock, second-order Möller Plesset perturbation theory (MP2), CCSD and CCSD(T). Limitations of the DFT methods for charge transfer molecules have been demonstrated. The multi-configuration self-consistent field (MCSCF) method has been applied to understand properties of the triplet states of benzene derivatives by studying their phosphorescence with the inclusion of contributions from vibronic coupling. It has also been employed to calculate the photophysics of the thioxanthone molecule containing three benzene rings in combination with the CASPT2 method, resolving a long-standing problem concerning the possible stable conformations of the molecule. With knowledge of the building blocks a series of porphyrin derivatives with exceptionally large two-photon absorption cross sections were designed, and proposed for use in bioimaging applications. The static and dynamic properties of a few zinc and platinum organometallic compounds, being possible candidates for optical limiting devices, have also investigated.
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| 29. |
- Sodergren, Erica, et al.
(author)
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The genome of the sea urchin Strongylocentrotus purpuratus.
- 2006
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In: Science. - : American Association for the Advancement of Science (AAAS). - 1095-9203 .- 0036-8075. ; 314:5801, s. 941-52
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Journal article (peer-reviewed)abstract
- We report the sequence and analysis of the 814-megabase genome of the sea urchin Strongylocentrotus purpuratus, a model for developmental and systems biology. The sequencing strategy combined whole-genome shotgun and bacterial artificial chromosome (BAC) sequences. This use of BAC clones, aided by a pooling strategy, overcame difficulties associated with high heterozygosity of the genome. The genome encodes about 23,300 genes, including many previously thought to be vertebrate innovations or known only outside the deuterostomes. This echinoderm genome provides an evolutionary outgroup for the chordates and yields insights into the evolution of deuterostomes.
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| 30. |
- Tavanti, Monica, 1972-
(author)
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On the Relative Utility of 3D Interfaces
- 2004
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Doctoral thesis (other academic/artistic)abstract
- Three-dimensional (3D) interfaces are made with the ambition to reinvent traditional two-dimensional (2D) displays into intuitive 3D environments that allow natural interactions and guarantee users’ satisfaction. However, reality is far from the expectations and 3D interfaces remain experimental. The results of empirical studies comparing 2D and 3D interfaces are incoherent and do not indisputably endorse the development of 3D applications. The reason behind this incoherency is that empirical comparisons often discard several factors that go beyond the specific style of the interface itself although they play a major role in human performance. Specifically: perceptual factors, factors related to semantics, contextual factors.The identification of these factors was carried out through a set of empirical studies tackling two applications domains: information management (namely, the retrieval of data and on spatial memory tasks) and Air Traffic Control. Concerning the first domain, the results suggest that 3D interfaces can support spatial memory if the 3D interface is provided with a spatial structure that has also a semantic function. Also, the specific content of the objects disseminated in the 3D structure seem to affect performance. It is argued that when there is a strategic coupling of the semantics of the spatial structure with the meanings of the objects, 3D interfaces could enhance spatial memory. Concerning the second domain, the results indicate that 3D interfaces could support controllers’ tasks only for a limited set of activities. These do not include standard monitoring tasks where the presence of 3D would actually cause detriment to the performance due to perceptual biases. Finally, it is claimed that the idea of familiarity with an interface style can affect the way people interact with it and, despite the fuzziness of the concept, familiarity may represent a real challenge in users’ acceptance of 3D interfaces.
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| 31. |
- Wu, Sherry Jingjing, et al.
(author)
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Cortical somatostatin interneuron subtypes form cell-type-specific circuits
- 2023
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In: Neuron. - : Cell Press. - 0896-6273 .- 1097-4199. ; 111:17, s. 2675-2692
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Journal article (peer-reviewed)abstract
- The cardinal classes are a useful simplification of cortical interneuron diversity, but such broad subgroupings gloss over the molecular, morphological, and circuit specificity of interneuron subtypes, most notably among the somatostatin interneuron class. Although there is evidence that this diversity is functionally relevant, the circuit implications of this diversity are unknown. To address this knowledge gap, we designed a series of genetic strategies to target the breadth of somatostatin interneuron subtypes and found that each subtype possesses a unique laminar organization and stereotyped axonal projection pattern. Using these strategies, we examined the afferent and efferent connectivity of three subtypes (two Martinotti and one non-Martinotti) and demonstrated that they possess selective connectivity with intratelecephalic or pyramidal tract neurons. Even when two subtypes targeted the same pyramidal cell type, their synaptic targeting proved selective for particular dendritic compartments. We thus provide evidence that subtypes of somatostatin interneurons form cell-type-specific cortical circuits.
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