Results 31 to 40 of about 958,961 (292)

Basis Functions for Linear-Scaling First-Principles Calculations

, 1996
In the framework of a recently reported linear-scaling method for density-functional-pseudopotential calculations, we investigate the use of localized basis functions for such work.
A.P. Seitsonen, C. Lee, C. M. Goringe, C.C. Chen, D.R. Hamann, D.R. Hamann, E. Hernández, E. Hernández, E. Hernández, E. Tsuchida, E. Tsuchida, E.L. Briggs, F. Gygi, F. Gygi, F. Gygi, F. Mauri, F. Mauri, G. Galli, G. Galli, G.P. Kerker, H.J. Monkhorst, J. Kim, J.-P. Lu, J.A. Appelbaum, J.P. Modisette, J.R. Chelikowsky, J.R. Chelikowsky, K. Cho, L. Kleinman, L.L. Schumaker, M. J. Gillan, M.C. Payne, M.J. Gillan, P. Hohenberg, P. Ordejón, P. Ordejón, P. Ordejón, P.M. Prenter, R. Car, R.W. Nunes, S. Baroni, S.Q. Wei, W. Hierse, W. Kohn, W. Yang, W. Yang, W. Yang, W.H. Press, X. Jing, X.P. Li   +49 more
core   +1 more source

First Principles Calculations of Spin-Dependent Conductance of Graphene Flakes [PDF]

, 2008
Using ab initio density functional theory and quantum transport calculations based on nonequilibrium Green's function formalism we study structural, electronic, and transport properties of hydrogen-terminated short graphene nanoribbons (graphene flakes ...
Sahin, Hasan, Senger, Ramazan Tugrul
core   +2 more sources

The Thermophysical Properties of TcO₂

Crystals
Technetium-99 is a highly radioactive isotope with a long half-life that is common in nuclear waste. It volatizes at a low temperature, which poses a significant challenge to the clean-up and containment processes.
Hong Zhong, Jason Lonergan, John S. McCloy, Scott P. Beckman   +3 more
doaj   +1 more source

First-Principles Calculations of Hyperfine Interactions in La_2CuO_4

, 1999
We present the results of first-principles cluster calculations of the electronic structure of La_2CuO_4. Several clusters containing up to nine copper atoms embedded in a background potential were investigated. Spin-polarized calculations were performed
A. Becke, A. D. Becke, A. J. H. Wachters, A. J. Millis, A. Rigamonti, B. Bleaney, B. Engels, B. S. Shastry, C. Ambrosch-Draxl, C. Lee, E. P. Stoll, F. Mila, H. Monien, H. Monien, H. U. Suter, H. U. Suter, H. U. Suter, J. P. Perdew, J. Stein, K. C. Hass, K. Ishida, K. Schwarz, M. J. Frisch, M. W. Schmidt, N. Sahoo, N. W. Winter, P. F. Meier, P. Hohenberg, P. Hüsser, P. Hüsser, R. E. Walstedt, R. E. Walstedt, R. Krishnan, R. L. Martin, R. L. Martin, R. M. Sternheimer, S. B. Sulaiman, S. B. Sulaiman, S. H. Vosko, T. E. Mason, T. Imai, T. Imai, V. Barone, V. Barone, V. Barone, V. Barzykin, W. E. Pickett, W. Kohn, Y. Zha   +48 more
core   +1 more source

Unusual Compression Behavior of Columbite TiO2 via First-Principles Calculations [PDF]

, 2010
The physical mechanisms behind the reduction of the bulk modulus of a high-pressure cubic TiO2 phase are confirmed by first-principles calculations.
Dong, Xiao, Qian, Guang-Rui, Tian, Yonjun, Wang, Hui-Tian, Zhang, Lixin, Zhou, Xiang-Feng   +5 more
core   +1 more source

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

Seebeck coefficient of thermoelectric moleculat junction: First-principles calculations

, 2009
A first-principles approach is presented for the thermoelectricity in molecular junctions formed by a single molecule contact. The study investigates the Seebeck coefficient considering the source-drain electrodes with distinct temperatures and chemical ...
Chen, Yu-Chang, Liu, Yu-Shen
core   +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

First-principles GW calculations for DNA and RNA nucleobases

, 2011
On the basis of first-principles GW calculations, we study the quasiparticle properties of the guanine, adenine, cytosine, thymine, and uracil DNA and RNA nucleobases.
A. Travers, Carina Faber, Claudio Attaccalite, E. Runge, H. Lodish, V. Olevano, X. Blase   +6 more
core   +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