keyword
MENU ▼
Read by QxMD icon Read
search

Emergence complexity theory

keyword
https://www.readbyqxmd.com/read/28430270/atomistic-non-adiabatic-dynamics-of-the-lh2-complex-with-a-gpu-accelerated-ab-initio-exciton-model
#1
Aaron Sisto, Clem Stross, Marc W van der Kamp, Michael O'Connor, Simon McIntosh-Smith, Graham T Johnson, Edward G Hohenstein, Fred R Manby, David R Glowacki, Todd J Martinez
We recently outlined an efficient multi-tiered parallel ab initio excitonic framework that utilizes time dependent density functional theory (TDDFT) to calculate ground and excited state energies and gradients of large supramolecular complexes in atomistic detail - enabling us to undertake non-adiabatic simulations which explicitly account for the coupled anharmonic vibrational motion of all the constituent atoms in a supramolecular system. Here we apply that framework to the 27 coupled bacterio-chlorophyll-a chromophores which make up the LH2 complex, using it to compute an on-the-fly nonadiabatic surface-hopping (SH) trajectory of electronically excited LH2...
April 21, 2017: Physical Chemistry Chemical Physics: PCCP
https://www.readbyqxmd.com/read/28418642/structure-and-dynamics-of-individual-diastereomeric-complexes-on-platinum-surface-studies-related-to-heterogeneous-enantioselective-catalysis
#2
Yi Dong, Guillaume Goubert, Michael N Groves, Jean-Christian Lemay, Bjørk Hammer, Peter H McBreen
The modification of heterogeneous catalysts through the chemisorption of chiral molecules is a method to create catalytic sites for enantioselective surface reactions. The chiral molecule is called a chiral modifier by analogy to the terms chiral auxiliary or chiral ligand used in homogeneous asymmetric catalysis. While there has been progress in understanding how chirality transfer occurs, the intrinsic difficulties in determining enantioselective reaction mechanisms are compounded by the multisite nature of heterogeneous catalysts and by the challenges facing stereospecific surface analysis...
April 18, 2017: Accounts of Chemical Research
https://www.readbyqxmd.com/read/28418279/intersectional-stigma-among-midlife-and-older-black-women-living-with-hiv
#3
Thurka Sangaramoorthy, Amelia Jamison, Typhanye Dyer
HIV-related stigma is a barrier to the prevention and treatment of HIV. For midlife and older Black women, the nature and intensity of HIV-related stigma may be compounded by their multiple marginalised social status based on gender, race, and age. We examined the perceptions and experiences of HIV-related stigma among midlife and older Black women living in Prince George's County, Maryland, USA. Between 2014 and 2015, we conducted semi-structured interviews with a sample of 35 midlife and older Black women living with HIV...
April 18, 2017: Culture, Health & Sexuality
https://www.readbyqxmd.com/read/28402880/sedimentation-of-reversibly-interacting-macromolecules-with-changes-in-fluorescence-quantum-yield
#4
Sumit K Chaturvedi, Huaying Zhao, Peter Schuck
Sedimentation velocity analytical ultracentrifugation with fluorescence detection has emerged as a powerful method for the study of interacting systems of macromolecules. It combines picomolar sensitivity with high hydrodynamic resolution, and can be carried out with photoswitchable fluorophores for multicomponent discrimination, to determine the stoichiometry, affinity, and shape of macromolecular complexes with dissociation equilibrium constants from picomolar to micromolar. A popular approach for data interpretation is the determination of the binding affinity by isotherms of weight-average sedimentation coefficients sw...
April 11, 2017: Biophysical Journal
https://www.readbyqxmd.com/read/28401212/filler-flocculation-in-polymers-a-simplified-model-derived-from-thermodynamics-and-game-theory
#5
K W Stöckelhuber, S Wießner, A Das, G Heinrich
The performance of elastomeric materials, i.e. in car tires, is substantially determined by the used reinforcing filler system. In particular, the flocculation tendency of filler particles to form clusters and even network-like structures significantly determines the mechanical properties of these elastomer materials and enhances especially their energy dissipation under periodic mechanical deformations. In a simplified thermodynamic model, inspired by a segregation model from game theory, we describe fundamental mechanisms of filler structure formation...
April 12, 2017: Soft Matter
https://www.readbyqxmd.com/read/28391656/-you-ve-got-your-own-demons-that-you-ve-got-to-fight-every-day-a-qualitative-exploration-of-how-people-respond-to-the-experience-of-psychosis
#6
Sarah Tully, Adrian Wells, Anthony P Morrison
OBJECTIVES: Cognitive models of psychosis implicate how people respond to their distressing experiences in the maintenance of such experiences. Safety-seeking behaviours, which are employed in response to a catastrophic misinterpretation of threat, are viewed as unhelpful maintenance factors. However, the concept of safety seeking was developed in relation to anxiety disorders, and there may be additional complexities that apply in relation to the experience of psychosis. The ways in which people respond to their distressing experiences of psychosis are complex, multifaceted, and changeable, and qualitative research is needed to further the understanding of this process...
April 8, 2017: Psychology and Psychotherapy
https://www.readbyqxmd.com/read/28390366/dynamics-of-photoionization-from-molecular-electronic-wavepacket-states-in-intense-pulse-laser-fields-a-nonadiabatic-electron-wavepacket-study
#7
Takahide Matsuoka, Kazuo Takatsuka
A theory for dynamics of molecular photoionization from nonadiabatic electron wavepackets driven by intense pulse lasers is proposed. Time evolution of photoelectron distribution is evaluated in terms of out-going electron flux (current of the probability density of electrons) that has kinetic energy high enough to recede from the molecular system. The relevant electron flux is in turn evaluated with the complex-valued electronic wavefunctions that are time evolved in nonadiabatic electron wavepacket dynamics in laser fields...
April 7, 2017: Journal of Chemical Physics
https://www.readbyqxmd.com/read/28390031/extending-the-theoretical-framework-for-curriculum-integration-in-pre-clinical-medical-education
#8
John Vergel, Diana Stentoft, Juny Montoya
INTRODUCTION: Curriculum integration is widely discussed in medical education but remains ill defined. Although there is plenty of information on logistical aspects of curriculum integration, little attention has been paid to the contextual issues that emerge from its practice and may complicate students' knowledge integration. Therefore, we aimed to uncover how curriculum integration is manifested through context. METHODS: We collected data from the official curriculum and interviewed ten participants (including curriculum designers, facilitators, and students) in the bachelor's medical program at Aalborg University...
April 7, 2017: Perspectives on Medical Education
https://www.readbyqxmd.com/read/28389529/older-patients-perspectives-on-managing-complexity-in-ckd-self-management
#9
C Barrett Bowling, Ann E Vandenberg, Lawrence S Phillips, William M McClellan, Theodore M Johnson, Katharina V Echt
BACKGROUND AND OBJECTIVES: Patients with CKD are asked to perform self-management tasks including dietary changes, adhering to medications, avoiding nephrotoxic drugs, and self-monitoring hypertension and diabetes. Given the effect of aging on functional capacity, self-management may be especially challenging for older patients. However, little is known about the specific challenges older adults face maintaining CKD self-management regimens. DESIGN, SETTING, PARTICIPANTS, & MEASUREMENTS: We conducted an exploratory qualitative study designed to understand the relationship among factors facilitating or impeding CKD self-management in older adults...
April 3, 2017: Clinical Journal of the American Society of Nephrology: CJASN
https://www.readbyqxmd.com/read/28384309/-if-i-had-stayed-back-home-i-would-not-be-alive-any-more%C3%A2-exploring-end-of-life-preferences-in-patients-with-migration-background
#10
Piret Paal, Johannes Bükki
BACKGROUND: In patients with life-limiting conditions and a history of migration, a higher risk of not dying at home and limited access to palliative care services has been reported. AIM: To explore the views and end-of-life preferences of patients with a migration history in Germany and to identify migration specific themes. DESIGN: Two-armed study using Kaufmann's 'understanding interview' ('focused interview') method and grounded theory approach...
2017: PloS One
https://www.readbyqxmd.com/read/28375650/emerging-frontiers-of-neuroengineering-a-network-science-of-brain-connectivity
#11
Danielle S Bassett, Ankit N Khambhati, Scott T Grafton
Neuroengineering is faced with unique challenges in repairing or replacing complex neural systems that are composed of many interacting parts. These interactions form intricate patterns over large spatiotemporal scales and produce emergent behaviors that are difficult to predict from individual elements. Network science provides a particularly appropriate framework in which to study and intervene in such systems by treating neural elements (cells, volumes) as nodes in a graph and neural interactions (synapses, white matter tracts) as edges in that graph...
March 27, 2017: Annual Review of Biomedical Engineering
https://www.readbyqxmd.com/read/28373388/rayleigh-taylor-instability-in-soft-elastic-layers
#12
D Riccobelli, P Ciarletta
This work investigates the morphological stability of a soft body composed of two heavy elastic layers attached to a rigid surface and subjected only to the bulk gravity force. Using theoretical and computational tools, we characterize the selection of different patterns as well as their nonlinear evolution, unveiling the interplay between elastic and geometric effects for their formation. Unlike similar gravity-induced shape transitions in fluids, such as the Rayleigh-Taylor instability, we prove that the nonlinear elastic effects saturate the dynamic instability of the bifurcated solutions, displaying a rich morphological diagram where both digitations and stable wrinkling can emerge...
May 13, 2017: Philosophical Transactions. Series A, Mathematical, Physical, and Engineering Sciences
https://www.readbyqxmd.com/read/28373385/wrinkling-instabilities-in-soft-bilayered-systems
#13
Silvia Budday, Sebastian Andres, Bastian Walter, Paul Steinmann, Ellen Kuhl
Wrinkling phenomena control the surface morphology of many technical and biological systems. While primary wrinkling has been extensively studied, experimentally, analytically and computationally, higher-order instabilities remain insufficiently understood, especially in systems with stiffness contrasts well below 100. Here, we use the model system of an elastomeric bilayer to experimentally characterize primary and secondary wrinkling at moderate stiffness contrasts. We systematically vary the film thickness and substrate prestretch to explore which parameters modulate the emergence of secondary instabilities, including period-doubling, period-tripling and wrinkle-to-fold transitions...
May 13, 2017: Philosophical Transactions. Series A, Mathematical, Physical, and Engineering Sciences
https://www.readbyqxmd.com/read/28373382/the-dynamics-of-folding-instability-in-a-constrained-cosserat-medium
#14
Panos A Gourgiotis, Davide Bigoni
Different from Cauchy elastic materials, generalized continua, and in particular constrained Cosserat materials, can be designed to possess extreme (near a failure of ellipticity) orthotropy properties and in this way to model folding in a three-dimensional solid. Following this approach, folding, which is a narrow zone of highly localized bending, spontaneously emerges as a deformation pattern occurring in a strongly anisotropic solid. How this peculiar pattern interacts with wave propagation in the time-harmonic domain is revealed through the derivation of an antiplane, infinite-body Green's function, which opens the way to integral techniques for anisotropic constrained Cosserat continua...
May 13, 2017: Philosophical Transactions. Series A, Mathematical, Physical, and Engineering Sciences
https://www.readbyqxmd.com/read/28365995/low-dimensional-oxygen-vacancy-ordering-and-diffusion-in-srcro3-%C3%AE
#15
Phuong-Vu Ong, Yingge Du, Peter V Sushko
We investigate the formation mechanisms of vacancy-ordered phase and collective mass transport in epitaxial SrCrO3-δ films using ab initio simulations within the density functional theory formalism. We show that as the concentration of oxygen vacancies (VO) increases, they form 1D chains that feature Cr-centered tetrahedra. Aggregation of these 1D VO chains results in the formation of (111)-oriented oxygen-deficient planes and an extended vacancy-ordered phase observed in recent experiments. We discuss atomic-scale mechanisms enabling the quasi-2D VO aggregates to expand along and translate across (111) planes...
April 20, 2017: Journal of Physical Chemistry Letters
https://www.readbyqxmd.com/read/28356337/-maybe-they-don-t-even-know-that-i-exist-challenges-faced-by-family-members-and-friends-of-patients-with-advanced-kidney-disease
#16
Ann M O'Hare, Jackie Szarka, Lynne V McFarland, Elizabeth K Vig, Rebecca L Sudore, Susan Crowley, Lynn F Reinke, Ranak Trivedi, Janelle S Taylor
BACKGROUND AND OBJECTIVES: Family members and friends of patients with advanced chronic illness are increasingly called on to assist with ever more complex medical care and treatment decisions arising late in the course of illness. Our goal was to learn about the experiences of family members and friends of patients with advanced kidney disease. DESIGN, SETTING, PARTICIPANTS, & MEASUREMENTS: As part of a study intended to identify opportunities to enhance advance care planning, we conducted semistructured interviews at the Veterans Affairs Puget Sound Health Care System with 17 family members and friends of patients with advanced kidney disease...
March 29, 2017: Clinical Journal of the American Society of Nephrology: CJASN
https://www.readbyqxmd.com/read/28355879/developing-a-grounded-theory-for-interprofessional-collaboration-acquisition-using-facilitator-and-actor-perspectives-in-simulated-wilderness-medical-emergencies
#17
Heather A Smith, Maurianne Reade, Marion Marr, Nicholas Jeeves
CONTEXT: Interprofessional collaboration is a complex process that has the potential to transform patient care for the better in urban, rural and remote healthcare settings. Simulation has been found to improve participants' interprofessional competencies, but the mechanisms by which interprofessionalism is learned have yet to be understood. A rural wilderness medicine conference (WildER Med) in northern Ontario, Canada with simulated medical scenarios has been demonstrated to be effective in improving participants' collaboration without formal interprofessional education (IPE) curriculum...
January 2017: Rural and Remote Health
https://www.readbyqxmd.com/read/28355471/moving-from-static-to-dynamic-models-of-the-onset-of-mental-disorder-a-review
#18
Barnaby Nelson, Patrick D McGorry, Marieke Wichers, Johanna T W Wigman, Jessica A Hartmann
Importance: In recent years, there has been increased focus on subthreshold stages of mental disorders, with attempts to model and predict which individuals will progress to full-threshold disorder. Given this research attention and the clinical significance of the issue, this article analyzes the assumptions of the theoretical models in the field. Observations: Psychiatric research into predicting the onset of mental disorder has shown an overreliance on one-off sampling of cross-sectional data (ie, a snapshot of clinical state and other risk markers) and may benefit from taking dynamic changes into account in predictive modeling...
March 29, 2017: JAMA Psychiatry
https://www.readbyqxmd.com/read/28355143/an-experience-of-an-individual-with-a-chronic-wound-in-an-open-abdomen-a-grounded-theory
#19
Alejandra Fuentes-Rami Rez
The open abdomen (OA) surgical technique has become an option for treating complex abdominal injuries; however, complications leading to late closure conditions might arise. In these cases the wound must be left open, which greatly impacts the patient's life. OBJECTIVE: The author aims to describe the experiences of individuals with a chronic OA wound. METHODS: Qualitative design using grounded theory was utilized. This study was carried out with a group of 28 adults who were treated with OA technique and whose wound had remained open for more than a month in duration and only received outpatient wound care...
March 24, 2017: Wounds: a Compendium of Clinical Research and Practice
https://www.readbyqxmd.com/read/28351973/model-of-brain-activation-predicts-the-neural-collective-influence-map-of-the-brain
#20
Flaviano Morone, Kevin Roth, Byungjoon Min, H Eugene Stanley, Hernán A Makse
Efficient complex systems have a modular structure, but modularity does not guarantee robustness, because efficiency also requires an ingenious interplay of the interacting modular components. The human brain is the elemental paradigm of an efficient robust modular system interconnected as a network of networks (NoN). Understanding the emergence of robustness in such modular architectures from the interconnections of its parts is a longstanding challenge that has concerned many scientists. Current models of dependencies in NoN inspired by the power grid express interactions among modules with fragile couplings that amplify even small shocks, thus preventing functionality...
March 28, 2017: Proceedings of the National Academy of Sciences of the United States of America
keyword
keyword
105701
1
2
Fetch more papers »
Fetching more papers... Fetching...
Read by QxMD. Sign in or create an account to discover new knowledge that matter to you.
Remove bar
Read by QxMD icon Read
×

Search Tips

Use Boolean operators: AND/OR

diabetic AND foot
diabetes OR diabetic

Exclude a word using the 'minus' sign

Virchow -triad

Use Parentheses

water AND (cup OR glass)

Add an asterisk (*) at end of a word to include word stems

Neuro* will search for Neurology, Neuroscientist, Neurological, and so on

Use quotes to search for an exact phrase

"primary prevention of cancer"
(heart or cardiac or cardio*) AND arrest -"American Heart Association"