Results 31 to 40 of about 855,474 (292)

Density functional calculations on model tyrosyl radicals

Biophysical Journal, 1997
A gradient-corrected density functional theory approach (PWP86) has been applied, together with large basis sets (IGLO-III), to investigate the structure and hyperfine properties of model tyrosyl free radicals. In nature, these radicals are observed in, e.g., the charge transfer pathways in photosystem II (PSII) and in ribonucleotide reductases (RNRs).
Himo, F., Gräslund, A., Eriksson, L.A.
openaire   +2 more sources

Benchmark density functional theory calculations for nanoscale conductance [PDF]

The Journal of Chemical Physics, 2008
We present a set of benchmark calculations for the Kohn-Sham elastic transmission function of five representative single-molecule junctions. The transmission functions are calculated using two different density functional theory methods, namely an ultrasoft pseudopotential plane-wave code in combination with maximally localized Wannier functions and ...
Strange, Mikkel, Bækgaard, Iben Sig Buur, Thygesen, Kristian Sommer, Jacobsen, Karsten Wedel   +3 more
openaire   +4 more sources

Electrons in Dry DNA from Density Functional Calculations

, 2002
The electronic structure of an infinite poly-guanine - poly-cytosine DNA molecule in its dry A-helix structure is studied by means of density-functional calculations. An extensive study of 30 nucleic base pairs is performed to validate the method.
Beratan D. N., Chandrasekaran R., DANIEL SÁNCHEZ-PORTAL, EMILIO ARTACHO, Flükiger P., JOSÉ M. SOLER, Ladik J., MAIDER MACHADO, PABLO ORDEJÓN, Troullier N., Yoo K.-H., Šponer J., Šponer J.   +12 more
core   +1 more source

Density functional theory calculations on magnetic properties of actinide compounds [PDF]

, 2009
We have performed a detailed analysis of the magnetic (collinear and noncollinear) order and atomic and the electron structures of UO2, PuO2 and UN on the basis of density functional theory with the Hubbard electron correlation correction (DFT+U).
Atta-Fynn, Baer, Caciuffo, Colarieti-Tosti, Curry, Czyżyk, David Sedmidubsky, Denis Gryaznov, Dudarev, Eugene Heifets, Evarestov, Faber, Jr, Faber, Jr, Frazer, Geng, Gouder, Gryaznov, Gupta, Haschke, Ippolito, Iwasawa, Jollet, Jomard, Knott, Kohn, Kresse, Kresse, Laskowski, Liechtenstein, Marutzky, McNeilly, Monkhorst, Perdew, Prodan, Prodan, Sun   +35 more
core   +2 more sources

Personalized Selumetinib Dosing in Pediatric Neurofibromatosis Type 1: Insights From a Pilot Therapeutic Drug Monitoring Study

Pediatric Blood &Cancer, EarlyView.
ABSTRACT Objective To evaluate selumetinib exposure using therapeutic drug monitoring (TDM) in pediatric patients with neurofibromatosis type 1 (NF1) and plexiform neurofibromas (PN), assess interpatient pharmacokinetic variability, and explore the relationship between drug exposure, clinical response, and adverse effects.
Janka Kovács, Zoltán Köllő, Balázs Gellért Karvaly, Mahmoud Obeidat, Rita Nagy, Péter Hegyi, Brigitta Teutsch, Eszter Tuboly, Miklós Garami   +8 more
wiley   +1 more source

Stability and Electronic Properties of Mixed Rare-Earth Tri-Metallofullerenes YxDy_3-x@C₈₀ (x = 1 or 2)

Molecules
Tri-metallofullerenes, specifically M3@C80 where M denotes rare-earth metal elements, are molecules that possess intriguing magnetic properties. Typically, only one metal element is involved in a given tri-metallofullerene molecule.
Yabei Wu, Zhonghao Zhou, Zhiyong Wang
doaj   +1 more source

Tensor-structured algorithm for reduced-order scaling large-scale Kohn–Sham density functional theory calculations

npj Computational Materials, 2021
We present a tensor-structured algorithm for efficient large-scale density functional theory (DFT) calculations by constructing a Tucker tensor basis that is adapted to the Kohn–Sham Hamiltonian and localized in real-space.
Chih-Chuen Lin, Phani Motamarri, Vikram Gavini   +2 more
doaj   +1 more source

Ensemble density functional theory of the fractional quantum Hall effect

, 1995
We develop an ensemble density functional theory for the fractional quantum Hall effect using a local density approximation. Model calculations for edge reconstructions of a spin-polarized quantum dot give results in good agreement with semiclassical and
A. Svane, A.H. MacDonald, A.H. MacDonald, B. Tanatar, B.Y. Gelfand, C.De C. Chamon, C.W.J. Beenakker, D. Levesque, D.B. Chklovskii, D.B. Chklovskii, E.K.U. Gross, E.K.U. Gross, F.D.M. Haldane, L. Brey, M. D. Johnson, M. Ferconi, M. Ferconi, M. I. Lubin, M. Rasolt, M.D. Johnson, N. d'Ambrumenil, O. Heinonen, O. Klein, P.L. McEuen, R. Morf, R.B. Laughlin, W. Kohn, W. Kohn, W. Kohn, W. Kohn, W. Pickett, X.-G. Wen, Y. Kwon, Z. Szotek   +33 more
core   +1 more source

Tight-binding study of high-pressure phase transitions in titanium: alpha to omega and beyond [PDF]

, 2001
We use a tight-binding total energy method, with parameters determined from a fit to first-principles calculations, to examine the newly discovered gamma phase of titanium.
, , Birch F., Dobromyslov A. V., Donohue J., Gyanchandani J. S., Herrman K. (ed), Mehl M. J., Mehl M. J., Miller S. C., Ostanin S. A., Perdew J. P., Simmons G., Stokes H. T., Villars P., Young D. A.   +15 more
core   +1 more source

Feasibility and Preliminary Efficacy of Integrative Neuromuscular Training for Childhood Cancer Survivors: A Pilot Study

Pediatric Blood &Cancer, EarlyView.
ABSTRACT Background Survivors of childhood acute lymphoblastic leukemia (ALL) often exhibit early deficits in muscle and movement competence, which can compromise long‐term health. Integrative neuromuscular training (INT), a multifaceted approach combining fundamental movement activities with strength exercises, may help address these deficits during ...
Anna Maria Markarian, Robert U. Newton, Dennis R. Taaffe, Nicholas G. Gottardo, Santosh Valvi, Carolyn J. Peddle‐McIntyre, Jodie Cochrane Wilkie, Daniel A. Galvão   +7 more
wiley   +1 more source