Results 51 to 60 of about 1,854,178 (340)

First-principles calculation on electronic properties of zinc oxide by zinc–air system

, 2017
First-principles calculations are performed to study the electronic properties of zinc oxide (ZnO) formed on an anode after discharging a Zn–air system.
A. A. Mohamad, M. Hassan, M. K. Yaakob, M. Taib, F. W. Badrudin, O. H. Hassan, M. Yahya   +6 more
semanticscholar   +1 more source

Results of the Childhood Cancer and Leukaemia Group's United Kingdom Relapsed Wilms Tumour Trial

Pediatric Blood &Cancer, EarlyView.
ABSTRACT Background The United Kingdom relapsed Wilms tumour (UKW‐R) trial aimed to improve the historically low survival rates after relapse of Wilms tumour (WT) through a prospective national risk‐stratified protocol. The trial also evaluated efficacy and toxicity of high‐dose melphalan.
Sucheta J. Vaidya, Veronica Moroz, Juliet Hale, Vesna Pavasovic, Rachel Hobson, Patricia Sartori, Daniel Saunders, Mark Powis, Gordan M. Vujanic, Stephen Baker, Kathy Pritchard‐Jones   +10 more
wiley   +1 more source

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

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

European Standard Clinical Practice Guideline and EXPeRT Recommendations for the Diagnosis and Management of Gastroenteropancreatic Neuroendocrine Neoplasms in Children and Adolescents

Pediatric Blood &Cancer, EarlyView.
ABSTRACT Pediatric gastroenteropancreatic neuroendocrine neoplasms (GEP‐NENs) are extremely rare and clinically heterogeneous. Management has largely been extrapolated from adult practice. This European Standard Clinical Practice Guideline (ESCP), developed by the EXPeRT network in collaboration with adult NEN experts, provides (adult) evidence ...
Michaela Kuhlen, Calogero Virgone, Antje Redlich, Michael Abele, Ricardo Lopez‐Almaraz, Tal Ben‐Ami, Ewa Bien, Gianni Bisogno, Maja Mazic Cesen, Andrea Ferrari, Malgorzata A. Krawczyk, Yves Reguerre, Dominik T. Schneider, Ines B. Brecht, Charlotte Rigaud, Bilgehan Yalcin, Rainer Claus, Christian Vokuhl, Constantin Lapa, Jörg Fuchs, Segolene Hescot, Thomas Walter, Julien Hadoux, Daniel Orbach   +23 more
wiley   +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

First principles calculation of the shift current photovoltaic effect in ferroelectrics. [PDF]

Physical Review Letters, 2012
We calculate the bulk photovoltaic response of the ferroelectrics BaTiO(3) and PbTiO(3) from first principles by applying the "shift current" theory to the electronic structure from density functional theory.
S. Young, A. Rappe
semanticscholar   +1 more source

Molecular Methods for Rare Hemoglobinopathy Cases: First Brazilian Report of Pediatric Siblings with Hb O‐Arab and Alpha‐Thalassemia

Pediatric Blood &Cancer, EarlyView.
ABSTRACT Hemoglobinopathies are prevalent globally; diagnosis is complex in high genetic admixture populations like Brazil. We report, in two pediatric siblings, the first documented cases in Brazil of heterozygosity for hemoglobin (Hb) O‐Arab with coinheritance of α‐thalassemia (αα/−α4.2; −α3.7/−α4.2), resulting in microcytic and hypochromic anemia ...
Elisângela de Souza Miranda Muynarsk, Amanda Cristina Meneguetti Berti, Bárbara Braga Vieira Marques, Victoria Simões Bernardo, Flaviene Felix Torres, Ingrid Souza Dias, Vanessa da Silveira Ramos de Castro, Gabriela Alves Bernardino, Danilo Grünig Humberto da Silva, Edis Belini‐Júnior   +9 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

Electronic Structure Calculation by First Principles for Strongly Correlated Electron Systems

, 2010
Recent trends of ab initio studies and progress in methodologies for electronic structure calculations of strongly correlated electron systems are discussed.
Aichhorn M., Aichhorn M., Aimi T., Albrecht S., Almbladh C., Almbladh C.-O., Andersen O. K., Andersen O. K., Andersen O. K., Anisimov V. I., Anisimov V. I., Anisimov V. I., Anisimov V. I., Anisimov V. I., Arita R., Aryasetiawan F., Aryasetiawan F., Aryasetiawan F., Aryasetiawan F., Aryasetiawan F., Asada T., Assaad F. F., Assaad F. F., Aulbur W. G., Bachelet G. B., Bao W., Baym G., Beard B. B., Becke A. D., Bednorz J. G., Benedict L. X., Bickers N. E., Biermann S., Biermann S., Boris A. V., Bruneval, Cao C., Capello M., Casula M., Ceperley D. M., Chen G. F., Chitra R., Civelli M., Continenza A., Craco L., Cyrot M., de la Cruz C., De-Raychaudhury M., Dederichs P. H., Ding H., Ding H., Dong J., DuBois D. F., Eguchi R., Eyert V., Faleev S. V., Fermi E., Fermi E., Feynman R. P., Fock F., Fujimori A., Furukawa N., Gatti M., Geiser U., Georges A., Godby R. W., Goodenough J. B., Gull E., Gunnarsson O., Gunnarsson O., Gutzwiller M. C., Gygi F., Halboth C. J., Hamann D. R., Handscomb D. C., Hanke W., Hanke W., Hartree D. R., Hashimoto K., Haule K., Heeb E. S., Held K., Hirsch J. E., Hirsch J. E., Hohenberg P., Holm B., Holm B., Hosono H., Hsu F.-C., Hu W. Z., Huang Q., Huscroft C., Hybertsen M. S., Hybertsen M. S., Imada M., Imada M., Imada M., Imada M., Imada M., Imada M., Imai Y., Imai Y., Inoue I. H., Ishibashi S., Ishida H., Jackeli G., Janak J. F., Jastrow R., Kagawa F., Kamihara Y., Kamihara Y., Kandpal H. C., Kanoda K., Kaplan T. A., Kawabata A., Kawano H., Kini A. M., Kohn W., Kohn W., Komatsu T., Kondo T., Koopmans T., Kotani T., Kotliar G., Kotliar G., Ku W., Kuramoto Y., Kuroki K., Kuroki K., Kutepov A., Kyung B., Kyung B., Laad M. S., Laughlin R. B., Lebègue S., Lechermann F., Lee S. C., Lee S.-S., Leung T. C., Levy M., Li S., Liang S., Lichtenstein A. I., Lichtenstein A. I., Lichtenstein A. I., Liebsch A., Liebsch A., Liu J., Louie S. G., Lu D. H., Lundqvist B. I., Luttinger J. M., Löwdin P.-O., Ma F., Ma F., Maier T., Maier Th. A., Malaeb W., Margadonna S., Martins R. M., Marzari N., Massidda S., Matan K., Matsuno J., Mattheiss L. F., Mazin I. I., Mazin I. I., Merino J., Metzner W., Misawa T., Misawa T., Misawa T., Miyake T., Miyake T., Miyake T., Miyasaka S., Mizusaki T., Mizusaki T., Mori T., Morikawa K., Morin J., Morita H., Müller-Hartman E., Nakai Y., Nakamura K., Nakamura K., Nakamura K., Nakamura K., Nakamura K., Nekrasov I. A., Nekrasov I. A., Nekrasov I. A., Nohara Y., Norman M., Nozaki A., Onari S., Onida G., Onida G., Onoda M., Otsuka Y., Pavarini E., Payne M. C., Perdew J. P., Perdew J. P., Perdew J. P., Pitcher M. J., Potthoff M., Potthoff M., Press W. H., Qazilbash M. M., Quinn J. J., Qureshi N., Rado G. T., Ren Z.-A., Rice T. M., Rice T. M., Ring P., Rohlfing M., Rombouts S. M. A., Rotter M., Rubtsov A. N., Rubtsov A. N., Rubtsov A. N., Runge E., Sakai O., Sakai S., Sakuma R., Sakuma R., Sandvick A. V., Sangiovanni G., Sangiovanni G., Savrasov S. Y., Schoene W.-D., Schultz A. J., Sekiyama A., Seńećhal D., Sham L. J., Shimizu Y., Si Q., Singh D. J., Singh D. J., Singh D. J., Skornyakov S. L., Slater J. C., Sodeyama K., Solovyev I., Solovyev I. V., Solovyev I. V., Sorella S., Sorella S., Sorella S., Souza I., Subedi A., Sun P., Sénechal D., Tahara D., Tapp J. H., Thomas L. H., Toschi A., Troullier N., Umrigar C. J., Valli A., van Schilfgaarde M., van Schilfgaarde M., Vanderbilt D., Vildosola V., Vollhardt D., von Barth U., Vosko S. H., Wang X. C., Watanabe T., Wentzcovitch R. M., Werner P., Wigner E., Xu Y.-N., Yamasaki A., Yang J., Yang W. L., Yi M., Yildirim T., Ylvisaker E. R., Yokoyama H., Yokoyama H., Yoshida R., Zein N. E., Zhang Y. Z., Zhou H. D., Ziesche P., Zylbersztejn A.   +288 more
core   +1 more source