Results 51 to 60 of about 21,938,013 (329)

Calculation of Mechanical Properties, Electronic Structure and Optical Properties of CsPbX₃ (X = F, Cl, Br, I)

Molecules, 2023
We utilized a first-principle density functional theory for a comprehensive analysis of CsPbX3 (X = F, Cl, Br, I) to explore its physical and chemical properties, including its mechanical behavior, electronic structure and optical properties ...
Yang Liu, Canxiang Fang, Shihe Lin, Gaihui Liu, Bohang Zhang, Huihui Shi, Nan Dong, Nengxun Yang, Fuchun Zhang, Xiang Guo, Xinghui Liu   +10 more
doaj   +1 more source

Exploring Spin-Phonon Coupling in Magnetic 2D Metal-Organic Frameworks

Nanomaterials, 2023
Layered magnetic metal-organic frameworks (MOFs) are an emerging class of materials that can combine the advantages of both MOFs and 2D magnetic crystals.
Diego López-Alcalá, Alberto M. Ruiz, José J. Baldoví   +2 more
doaj   +1 more source

Health‐Related Quality of Life and Symptom Severity Among Patients With PIK3CA‐Related Overgrowth Spectrum: A Mixed‐Methods Study to Understand Real‐World Experience With Alpelisib Treatment

Pediatric Blood &Cancer, EarlyView.
ABSTRACT Background PIK3CA‐related overgrowth spectrum (PROS) includes several rare overgrowth disorders resulting from somatic gain‐of‐function mutations in PIK3CA. Despite treatment advances, including the recent approval of alpelisib for PROS in the United States, literature detailing the patient experience with PROS is limited.
Vamsi Bollu, Kaitlin LaGasse, Cory D. Saucier, Kimberly Raymond, Miranda Lauher‐Charest, Lauren Crowder, Beilei Cai, Mary Lisha Paul, Denise Adams   +8 more
wiley   +1 more source

Logos and Logoi in Plotinus. Their nature and Function [PDF]

SCHOLE, 2009
The universe is the result of a production that pertains not to craft, but to nature. This production does not involve either reasoning or concepts, but is the result of a power that acts on matter like an imprint.
Brisson, Luc
doaj  

Network equilibration and first-principles liquid water. [PDF]

, 2004
Motivated by the very low diffusivity recently found in ab initio simulations of liquid water, we have studied its dependence with temperature, system size, and duration of the simulations.
Anglada, Asthagiri, Becke, Benedict, Berendsen, Berendsen, Berendsen, Boero, Chen, Clough, Curtiss, Dion, Emilio Artacho, Gallo, Geissler, Ghanty, Giovambattista, Grossman, Guo, Hamann, Hammer, Hohenberg, Izvekov, Junquera, Kim, Kleinman, Kohn, Kohn, Lee, Lindahl, Louie, Luzar, Luzar, M. V. Fernández-Serra, Mahoney, Mahoney, Masciovecchio, Mills, Odutola, Ordejón, Ordejón, Ortega, Perdew, Raugei, Romero, Schwegler, Silvestrelli, Silvestrelli, Soler, Soper, Sorenson, Sprik, Starr, Stillinger, Troullier, Vaisman   +55 more
core   +2 more sources

Deconvoluting the XPS spectra for nitrogen-doped chars: An analysis from first principles

, 2020
Quantifying the content of surface nitrogen and oxygen containing functional groups in amorphous nitrogen doped carbons via deconvolution of C 1s x-ray photoelectron (XPS) spectra remains difficult due to limited information in the literature. To improve
Michael Ayiania, Matthew W. L. Smith, Alyssa J. R. Hensley, L. Scudiero, Jean-Sabin McEwen, M. García-Pérez   +5 more
semanticscholar   +1 more source

Electron-phonon interactions from first principles [PDF]

, 2016
This article reviews the theory of electron-phonon interactions in solids from the point of view of ab-initio calculations. While the electron-phonon interaction has been studied for almost a century, predictive non-empirical calculations have become ...
F. Giustino
semanticscholar   +1 more source

Single-atom alloy catalysts designed by first-principles calculations and artificial intelligence [PDF]

Nature Communications, 2020
Single-atom-alloy catalysts (SAACs) have recently become a frontier in catalysis research. Simultaneous optimization of reactants’ facile dissociation and a balanced strength of intermediates’ binding make them highly efficient catalysts for several ...
Zhongkang Han, Debalaya Sarker, Runhai Ouyang, A. Mazheika, Yi Gao, S. Levchenko   +5 more
semanticscholar   +1 more source

Therapeutic Apheresis for Intravenous Methylprednisolone‐Refractory Neuromyelitis Optica Spectrum Disorder: Clinical and Radiological Outcomes in a Single‐Center Case Series

Therapeutic Apheresis and Dialysis, EarlyView.
ABSTRACT Background Neuromyelitis optica spectrum disorder (NMOSD) is a relapsing autoimmune disease of the central nervous system. High‐dose intravenous methylprednisolone (IVMP) is the standard first‐line therapy for acute attacks, although some patients remain refractory.
Wataru Horiguchi, Daisuke Katagiri, Takeyuki Watadani, Shunichi Matsuda, Hiroshi Kaneko, Noritoshi Arai   +5 more
wiley   +1 more source

Reversible hydrogen storage in Y2C MXene under the influence of functional groups (F, Cl, OH)

Scientific Reports
The hydrogen storage potential of the bare MXenes Y2C and terminated Y2CT2, where T is O, OH, or F, were studied using density functional theory (DFT). Hydrogen adsorption and desorption behaviors are simulated by ab initio molecular dynamic simulations.
Thanasee Thanasarnsurapong, Suchanuch Sringamprom, Weekit Sirisaksoontorn, Sirichok Jungthawan, Thanayut Kaewmaraya, Adisak Boonchun   +5 more
doaj   +1 more source