Results 31 to 40 of about 952,884 (290)

First Principles Calculations of Shock Compressed Fluid Helium

, 2006
The properties of hot dense helium at megabar pressures were studied with two first-principles computer simulation techniques, path integral Monte Carlo and density functional molecular dynamics.
B. Militzer, P. Loubeyre, T. Guillot, Y. B. Zeldovich   +3 more
core   +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

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 Engineered Surface Spin Structures

, 2010
The engineered spin structures recently built and measured in scanning tunneling microscope experiments are calculated using density functional theory.
B. A. Jones, B. Barbara, Chiung-Yuan Lin, R. F. W. Bader   +3 more
core   +1 more source

First-principles method for high-$Q$ photonic crystal cavity mode calculations [PDF]

, 2012
We present a first-principles method to compute radiation properties of ultra-high quality factor photonic crystal cavities. Our Frequency-domain Approach for Radiation (FAR) can compute the far-field radiation pattern and quality factor of cavity modes $
Akahane, Bog, C. Martijn de Sterke, Chak, Chaumet, Christopher G. Poulton, Englund, Englund, Farjadpour, Galli, J.E. Sipe, Johnson, Kokou B. Dossou, Kuramochi, Lee, Lindsay C. Botten, Mandelshtam, McCutcheon, Nozaki, Portalupi, Ross C. McPhedran, Sahand Mahmoodian, Sauvan, Sipe, Song, Tomljenovic Hanic, Tomljenovic-Hanic, Tran, Yoshie, Zhang   +29 more
core   +1 more source

Clinical Characteristics and Prognostic Risk Factors for Pediatric B‐Cell Lymphoblastic Lymphoma: A Multicenter Retrospective Cohort Study for China Net Childhood Lymphoma

Pediatric Blood &Cancer, EarlyView.
ABSTRACT Background B‐cell lymphoblastic lymphoma (B‐LBL) represents a rare variety of non‐Hodgkin lymphoma, with limited research on its biology, progression, and management. Methods A retrospective analysis was performed on the clinical characteristics of 256 patients aged ≤18 years who received treatment under the China Net Childhood Lymphoma (CNCL)‐
Zhijuan Liu, Jian Wang, Ling Jin, Yanlong Duan, Fu Li, Yueping Jia, Leping Zhang, Xiaojun Yuan, Wei Liu, Ying Liu, Ansheng Liu, Mincui Zheng, Yunpeng Dai, Lian Jiang, Lirong Sun, Xiaowen Zhai, Rong Liu, Chunju Zhou, Zifen Gao, Yonghong Zhang, Xiaomei Yang   +20 more
wiley   +1 more source

Dynamic flexoelectric effect in perovskites from first principles calculations

, 2015
Using the dynamical matrix of a crystal obtained from ab initio calculations, we have evaluated for the first time the strength of the dynamic flexoelectric effect and found it comparable to that of the static bulk flexoelectric effect, in agreement with
Kvasov, Alexander, Tagantsev, Alexander K.   +1 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

Revealing the structure of land plant photosystem II: the journey from negative‐stain EM to cryo‐EM

FEBS Letters, EarlyView.
Advances in cryo‐EM have revealed the detailed structure of Photosystem II, a key protein complex driving photosynthesis. This review traces the journey from early low‐resolution images to high‐resolution models, highlighting how these discoveries deepen our understanding of light harvesting and energy conversion in plants.
Roman Kouřil
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