Results 31 to 40 of about 1,051,029 (290)

Dual descriptors within the framework of spin-polarized density functional theory

The Journal of Chemical Physics, 2008
Spin-polarized density functional theory (SP-DFT) allows both the analysis of charge-transfer (e.g., electrophilic and nucleophilic reactivity) and of spin-polarization processes (e.g., photophysical changes arising from electron transitions). In analogy with the dual descriptor introduced by Morell et al. [J. Phys. Chem.
Chamorro, Eduardo, Perez, P., Duque, M., De Proft, Frank, Geerlings, Paul   +4 more
openaire   +7 more sources

Analysis of molecular and (di)atomic dual-descriptor functions and matrices [PDF]

, 2021
In this work, the dual-descriptor is studied in matrix form f(2) (r, r') and both coordinates condensed to atoms, resulting in atomic and diatomic (or where applicable, bond) condensed single values. This double partitioning method of the dual-descriptor
Lain, Luis, Torre, Alicia, Bultinck, Patrick, Oña, Ofelia Beatriz, Alcoba, Diego Ricardo   +4 more
core  

Exercise Capacity, Physical Activity, Fatigue, and Neurocognitive Function in Adult Survivors of Childhood Acute Lymphoblastic Leukemia

Pediatric Blood &Cancer, EarlyView.
ABSTRACT Background Adult survivors of childhood acute lymphoblastic leukemia (ALL) are at risk of reduced exercise capacity, decreased physical activity levels, persistent fatigue, and neurocognitive deficits. The aim was to investigate exercise capacity and physical activity levels of adult survivors of childhood ALL and their associations with ...
Laura Jess, Gustaf Glavå, Simon Skau, Hans‐Georg Kuhn, Maria Bäck, Marianne Jarfelt   +5 more
wiley   +1 more source

ACTION RECOGNITION USING UNDECIMATED DUAL TREE COMPLEX WAVELET TRANSFORM FROM DEPTH MOTION MAPS / DEPTH SEQUENCES [PDF]

The International Archives of the Photogrammetry, Remote Sensing and Spatial Information Sciences, 2019
Accumulating the motion information from a video sequence is one of the highly challenging and significant phase in Human Action Recognition. To achieve this, several classical and compact representations are proposed by the research community with ...
B. H. Shekar, P. Rathnakara Shetty, M. Sharmila Kumari, L. Mestetsky   +3 more
doaj   +1 more source

Evidence‐Based Clinical Practice Guidelines for the Management of Pediatric Febrile Neutropenia: Resource‐Sensitive Recommendations for the Asian Continent

Pediatric Blood &Cancer, EarlyView.
ABSTRACT Febrile neutropenia (FN) is a frequent and serious complication in children receiving cancer therapy. Standardizing FN management across Asia is challenging due to variable healthcare infrastructure, diagnostic capacity, and infection patterns; however, it could improve resource use and patient outcomes.
Joliza Patricia Cañeba, Shweta Bansal, Tea Reljic, Allyne Montecillo‐Aguelo, Hamidah Alias, Farrah Amaranto, Maria Stella Aquino‐Calingasan, Bambang Ardianto, Eggi Arguni, Sally Blair, Thi Tam Dang, Maria Beatriz Gepte, Samanmalee Gunasekara, Andini Handayani, Miriam Kimpo, Catherine G. Lam, Nawachai Lertvivatpong, Sergio Licona, Ana Loseo, Ratha Mlis, Vivian Moreno Berrio, Nguyen Hoai Anh, Anna Lisa Ong‐Lim, Ha Thu Pham, Krishna Sagar Sharma, Bun Sereyleak, Sally Jane G. Velasco‐Aro, Su Yadana, Ambuj Kumar, Sheena Mukkada   +29 more
wiley   +1 more source

Effect of DFPP on Ferroptosis in Peripheral Blood CD14+ Monocytes of Hyperlipidemic Patients Involving the ACSL4/LPCAT3/ALOX5 Pathway

Therapeutic Apheresis and Dialysis, EarlyView.
ABSTRACT Introduction Hyperlipidemia is a major risk factor for atherosclerotic cardiovascular disease (ASCVD). Although statins are the cornerstone of lipid‐lowering therapy, their use may be limited in some patients by adverse effects. This study evaluated the possible impact of non‐drug treatment using double‐filtration plasmapheresis (DFPP) on CD14+
Yun Cheng, Lan Li, Qingmei Yang, Meipeng Wu   +3 more
wiley   +1 more source

Analysis of the chemical reactivity of indaziflam herbicide and its metabolites through global and local reactivity descriptors

Química Nova
In the present work, the chemical reactivity of indaziflam N-[(1R,2S)-2,3-dihydro-2,6-dimethyl-1H-inden-1 yl]-6-[(1R)-1-16 fluoroethyl]-1,3,5-triazine-2,4-diamine so called indaziflam (IND) and its metabolites: triazine indanone (ITI), indaziflam ...
Luis Humberto Mendoza-Huizar, Clara Hilda Rios-Reyes, Giaan Arturo Álvarez-Romero, María Elena Páez-Hernández   +3 more
doaj   +1 more source

Gut microbiome and aging—A dynamic interplay of microbes, metabolites, and the immune system

FEBS Letters, EarlyView.
Age‐dependent shifts in microbial communities engender shifts in microbial metabolite profiles. These in turn drive shifts in barrier surface permeability of the gut and brain and induce immune activation. When paired with preexisting age‐related chronic inflammation this increases the risk of neuroinflammation and neurodegenerative diseases.
Aaron Mehl, Eran Blacher
wiley   +1 more source

Platinum‐Based Bimetallic Electrocatalyst for Hydrogen Evolution and Oxidation Reactions in Alkaline Media

ChemElectroChem
Achieving sustainable green hydrogen economy requires overcoming the challenges associated with hydrogen production and utilization, one of them being the sluggish kinetics of hydrogen evolution and oxidation reactions (HER/HOR) in alkaline media ...
Mohammed Amine Hammouali, Milla Vikberg, Lilian Moumaneix, Farhan S. M. Ali, Hua Jiang, Kari Laasonen, Tanja Kallio   +6 more
doaj   +1 more source

Descriptor-Driven de Novo Design Algorithms for DOCK6 Using RDKit

, 2023
Structure-based methods that employ principles of de novo design can be used to construct small organic molecules from scratch using pre-existing fragment libraries to sample chemical space and are an important class of computational algorithms for drug ...
Guilherme Duarte Ramos Matos (3947738), Steven Pak (16972253), Robert C. Rizzo (295236)   +2 more
core   +1 more source