Results 41 to 50 of about 1,127,823 (295)

First-principles calculation method for electron transport based on grid Lippmann-Schwinger equation [PDF]

, 2015
We develop a first-principles electron-transport simulator based on the Lippmann--Schwinger (LS) equation within the framework of the real-space finite-difference scheme.
Egami, Yoshiyuki, Hirose, Kikuji, Iwase, Shigeru, Ono, Tomoya, Tsukamoto, Shigeru   +4 more
core   +3 more sources

Clinical Insights Into Hypercalcemia of Malignancy in Childhood

Pediatric Blood &Cancer, EarlyView.
ABSTRACT Hypercalcemia of malignancy (HCM) is a rare but life‐threatening metabolic emergency in children that occurs in less than 1% of pediatric cancer cases, with a reported incidence ranging from 0.4% to 1.0% across different studies. While it is observed in 10%–20% of adult malignancies, pediatric HCM remains relatively uncommon.
Hüseyin Anıl Korkmaz
wiley   +1 more source

First-principles calculation of the thermal properties of silver

, 1998
The thermal properties of silver are calculated within the quasi-harmonic approximation, by using phonon dispersions from density-functional perturbation theory, and the pseudopotential plane-wave method.
A. A. Maradudin, A. A. Quong, A. Fleszar, C. H. Xu, C. Kittel, D. M. Ceperley, F. D. Murnaghan, G. D. Barrera, H. Ibach, H. J. Monkhorst, J. D. Althoff, J. P. Perdew, Jianjun Xie, K. A. Gschneider, Jr., L. Kleinman, M. Methfessel, Matthias Scheffler, P. Brüsch, P. Giannozzi, P. Pavone, P. Pavone, R. Car, R. E. Allen, S. Baroni, S. Biernacki, S. M. Foiles, S. Narasimhan, Stefano Baroni, Stefano de Gironcoli, W. Drexel, X. Gonze   +30 more
core   +1 more source

First principles semiclassical calculations of vibrational eigenfunctions [PDF]

The Journal of Chemical Physics, 2011
Vibrational eigenfunctions are calculated on-the-fly using semiclassical methods in conjunction with ab initio density functional theory classical trajectories. Various semiclassical approximations based on the time-dependent representation of the eigenfunctions are tested on an analytical potential describing the chemisorption of CO on Cu(100).
M. Ceotto, S. Valleau, G.F. Tantardini, A. Aspuru Guzik   +3 more
openaire   +4 more sources

‘They Need to Hear You Say It’: Healthcare Professionals’ Perspectives on Barriers and Enablers to End‐of‐Life Discussions With Adolescents and Young Adults With Cancer

Pediatric Blood &Cancer, EarlyView.
ABSTRACT End‐of‐life conversations with adolescents and young adults (AYAs) with cancer rarely occur without the guidance of healthcare professionals. As a part of the ‘Difficult Discussions’ study, focused on palliative care and advance care planning discussions with AYAs with cancer, we investigated the factors that healthcare professionals identify ...
Justine Lee, Holly Evans, Claire E. Wakefield, Antoinette Anazodo, Richard J. Cohn, Brittany C. McGill, Elizabeth A. Lobb, Lori Wiener, Madeleine L. Juhrmann, Ursula M. Sansom‐Daly   +9 more
wiley   +1 more source

First-Principles Calculation of the Cu-Li Phase Diagram [PDF]

, 2004
We present first-principles calculations of the solid-state portion of the Cu-Li phase diagram based on the cluster expansion formalism coupled with the use of (i) bond length-dependent transferable force constants and lattice dynamics calculations to ...
Gasior, Wladyslaw, Moser, Zbigniew, van de Walle, Axel   +2 more
core  

First-principles calculation of intrinsic defect formation volumes in silicon

, 2005
We present an extensive first-principles study of the pressure dependence of the formation enthalpies of all the know vacancy and self-interstitial configurations in silicon, in each charge state from -2 through +2. The neutral vacancy is found to have a
A. S. Nowick, Babak Sadigh, Charles B. Musgrave, E. Kröner, G. D. Watkins, G. Kresse, George H. Gilmer, J. C. Bourgoin, J. C. Bourgoin, K. C. Pandey, S. Timoshenko, Scott A. Centoni, T. Y. Tan, Thomas J. Lenosky, Tomás Díaz de la Rubia   +14 more
core   +1 more source

Feasibility and Safety of High‐Dose Proton Re‐Irradiation in Recurrent Pediatric Central Nervous System Tumors: A Single‐Institution Retrospective Study

Pediatric Blood &Cancer, EarlyView.
ABSTRACT Purpose Pediatric central nervous system (CNS) tumors often recur despite multimodality therapy. Although re‐irradiation (re‐RT) has historically been limited by concerns for severe late toxicities, modern techniques have renewed interest in this approach. Proton therapy provides dosimetric advantages that may enable curative re‐treatment with
Jin‐Ho Song, Jonathan Baron, Carlos Chavez Perez, Sidharth Ramesh, Jane Minturn, Kavita A. Desai, Amish C. Shah, Jean M. Belasco, Kristina A. Cole, Michael J. Fisher, Phillip B. Storm, Peter M. Madsen, Goldie Kurtz, Robert A. Lustig, Christine Hill‐Kayser, Michael J. LaRiviere   +15 more
wiley   +1 more source

Photovoltaic properties of metal-free semiconductor DMEDA·I6: A first-principles investigation

Materials Research Express, 2021
Metal-free halide materials have garnered significant attention. However, because of their large band gap, current metal-free materials are not suitable as solar cell absorbers.
Fuxiang Liu, Peng Xu
doaj   +1 more source

Theoretical Consideration of Side Reactions between the VS4 Electrode and Carbonate Solvents in Lithium–metal Polysulfide Batteries

Electrochemistry, 2022
The lithium/vanadium tetra sulfide (Li|VS4) battery can be considered a promising next-generation battery because of its high theoretical energy density, and it is expected to overcome the problems inherent in Li-S batteries.
Satoshi HAGIWARA, Jun HARUYAMA, Minoru OTANI, Yuki UMEMURA, Tomonari TAKEUCHI, Hikari SAKAEBE   +5 more
doaj   +1 more source