Results 41 to 50 of about 1,006,885 (295)

A study on the interaction of N–acetylneyramic acid with monosaccharides adsorpbted on ultrafine silica surface

Хімія, фізика та технологія поверхні, 2020
Nowadays, it is relevant to study the processes that occur at the boundary of biomolecule (cell)-nanoparticle phase distribution. There is a growing interest in studying the interaction of ultrafine silica (UFC) with saccharides, in particular glucose ...
L. M. Ushakova, E. M. Demianenko, M. I. Terets, V. V. Lobanov, N. T. Kartel   +4 more
doaj   +1 more source

Density functional theory for a model quantum dot: Beyond the local-density approximation [PDF]

, 2010
We study both static and transport properties of model quantum dots, employing density functional theory as well as (numerically) exact methods. For the lattice model under consideration the accuracy of the local-density approximation generally is poor ...
Dzierzawa, M., Eckern, U., Schenk, S., Schwab, P.   +3 more
core   +2 more sources

The method of collective variables: a link with the density functional theory

Condensed Matter Physics, 2012
Recently, based on the method of collective variables the statistical field theory for multicomponent inhomogeneous systems was formulated [O. Patsahan, I. Mryglod, J.-M. Caillol, Journal of Physical Studies, 2007, Vol. 11, 133].
O. Patsahan, I. Mryglod
doaj   +1 more source

Using the local density approximation and the LYP, BLYP, and B3LYP functionals within Reference--State One--Particle Density--Matrix Theory

, 2003
For closed-shell systems, the local density approximation (LDA) and the LYP, BLYP, and B3LYP functionals are shown to be compatible with reference-state one-particle density-matrix theory, where this recently introduced formalism is based on Brueckner ...
Blaizot J-P, Brueckner KA, Dreizler RM, Ellis DE, Gelfand IM, Gross EKU, Handy NC, Harris FE, Hirao K, James P. Finley, Kobe DH, Lindgren I, Lindgren I, Löwdin P-O, Löwdin P-O, Parr RG, Schaefer III HF, Seminario J, Shäfer L, Springborg M, Szabo A   +20 more
core   +1 more source

FDE-vdW: A van der Waals Inclusive Subsystem Density-Functional Theory [PDF]

, 2014
We present a formally exact van der Waals inclusive electronic structure theory, called FDE-vdW, based on the Frozen Density Embedding formulation of subsystem Density-Functional Theory.
Eshuis, Henk, Kevorkyants, Ruslan, Pavanello, Michele   +2 more
core   +1 more source

Structure and binding in halide perovskites: Analysis of static and dynamic effects from dispersion-corrected density functional theory

APL Materials, 2019
We investigate the impact of various levels of approximation in density functional theory calculations for the structural and binding properties of the prototypical halide perovskite MAPbI3. Specifically, we test how the inclusion of different correction
H. Beck, C. Gehrmann, D. A. Egger
doaj   +1 more source

van der Waals density functionals built upon the electron-gas tradition: Facing the challenge of competing interactions [PDF]

, 2014
The theoretical description of sparse matter attracts much interest, in particular for those ground-state properties that can be described by density functional theory (DFT).
Bengt I. Lundqvist, Berman R., Bohr N., Calvin A. Arter, Elsebeth Schröder, Gavrilyachenko V. G., Kristian Berland, Kyuho Lee, Lindhard J., Lundqvist B. I., Lundqvist B. I., Lundqvist B. I., Per Hyldgaard, Pines D., T. Thonhauser, Valentino R. Cooper   +15 more
core   +2 more sources

Numerical methods for the inverse problem of density functional theory [PDF]

International Journal of Quantum Chemistry, 2017
AbstractThe inverse problem of Kohn–Sham density functional theory (DFT) is often solved in an effort to benchmark and design approximate exchange‐correlation potentials. The forward and inverse problems of DFT rely on the same equations but the numerical methods for solving each problem are substantially different.
Daniel S. Jensen, Adam Wasserman
openaire   +2 more sources

DELP Treatment on Vision and Retinal Microcirculation in Patients With Acute Ischemic Stroke: Report of Five Cases and Literature Review

Therapeutic Apheresis and Dialysis, EarlyView.
ABSTRACT Background The delipid extracorporeal lipoprotein filter from plasma (DELP) treatment can effectively reduce blood lipid, increase blood flow, and improve neurological deficits in patients with acute ischemic stroke (AIS). However, its effect on vision and retinal microcirculation in stroke patients has never been reported.
Ning Li, Ronghua Hong, Hua You, Feiping Xu, Qingjun Zhang, Yiwen Lin, Yuting Su, Danmei Lan, Lingjing Jin, Junhui She   +9 more
wiley   +1 more source

Feasibility of the finite amplitude method in covariant density functional theory

, 2013
Self-consistent relativistic random-phase approximation (RPA) in the radial coordinate representation is established by using the finite amplitude method (FAM). Taking the isoscalar giant monopole resonance in spherical nuclei as example, the feasibility
Liang, Haozhao, Meng, Jie, Nakatsukasa, Takashi, Niu, Zhongming   +3 more
core   +1 more source