Results 51 to 60 of about 1,006,885 (295)

Copula methods for modeling pair densities in density functional theory

The Journal of Chemical Physics
We propose a new approach toward approximating the density-to-pair-density map based on copula theory from statistics. We extend the copula theory to multi-dimensional marginals and deduce that one can describe any (exact or approximate) pair density by the single-particle density and a copula.
Geneviève Dusson, Claudia Klüppelberg, Gero Friesecke   +2 more
openaire   +3 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

Why DFT‐Based Tight Binding Gives a Better Representation of the Potential at Metal‐Solution Interfaces than DFT Does

ChemElectroChem, 2023
In modelling electrochemical interfaces it is important to treat electrode and electrolyte at the same level of theory. Density functional theory, which is usually the method of choice, suffers from a distinct disadvantage: The inner potential is ...
Prof. Dr. Paola Quaino, José Luis Nuñez, Prof. Dr. Bálint Aradi, Tammo van derHeide, Prof. Dr. Elizabeth Santos, Prof. Dr. Wolfgang Schmickler   +5 more
doaj   +1 more source

Reduced density-matrix functional theory in quantum Hall systems

, 2010
We apply reduced density-matrix functional theory to the parabolically confined quantum Hall droplet in the spin-frozen strong magnetic field regime. One-body reduced density matrix functional method performs remarkably well in obtaining ground states ...
Harju, A., Tölö, E.
core   +1 more source

An efficient k.p method for calculation of total energy and electronic density of states [PDF]

, 2001
An efficient method for calculating the electronic structure in large systems with a fully converged BZ sampling is presented. The method is based on a k.p-like approximation developed in the framework of the density functional perturbation theory.
A. Putrino, C. J. Pickard, C. J. Pickard, D. M. Ceperley, D. Sebastiani, G. B. Bachelet, H. J. Monkhorst, I. J. Robertson, L. Kleinman, M. Hanke, Marcella Iannuzzi, Michele Parrinello, N. Troullier, N. W. Ashcroft, S. Baroni, S. Scandolo, W. Kohn, X. Gonze, X. Gonze   +18 more
core   +1 more source

An intracellular transporter mitigates the CO2‐induced decline in iron content in Arabidopsis shoots

FEBS Letters, EarlyView.
This study identifies a gene encoding a transmembrane protein, MIC, which contributes to the reduction of shoot Fe content observed in plants under elevated CO2. MIC is a putative Fe transporter localized to the Golgi and endosomal compartments. Its post‐translational regulation in roots may represent a potential target for improving plant nutrition ...
Timothy Mozzanino, Meijie Li, Cécile Fizames, Mattia Adamo, Laurence Lejay, Christian Dubos, Matthieu Platre, Antoine Martin   +7 more
wiley   +1 more source

Evaluating the predictive character of the method of constrained geometries simulate external force with density functional theory

Forces in Mechanics, 2022
Mechanochemistry is a fast-developing field of interdisciplinary research with a growing number of applications. Therefore, many theoretical methods have been developed to quickly predict the outcome of mechanically induced reactions.
Christian R. Wick, Ece Topraksal, David M. Smith, Ana-Sunčana Smith   +3 more
doaj   +1 more source

Methods for electronic-structure calculations - an overview from a reduced-density-matrix point of view

, 2003
The methods of quantum chemistry and solid state theory to solve the many-body problem are reviewed. We start with the definitions of reduced density matrices, their properties (contraction sum rules, spectral resolutions, cumulant expansion, $N ...
Tasnadi, F., Ziesche, P.
core   +1 more source

Structural insights into lacto‐N‐biose I recognition by a family 32 carbohydrate‐binding module from Bifidobacterium bifidum

FEBS Letters, EarlyView.
Bifidobacterium bifidum establishes symbiosis with infants by metabolizing lacto‐N‐biose I (LNB) from human milk oligosaccharides (HMOs). The extracellular multidomain enzyme LnbB drives this process, releasing LNB via its catalytic glycoside hydrolase family 20 (GH20) lacto‐N‐biosidase domain.
Xinzhe Zhang, Naoki Sunagawa, Toma Kashima, Kiyohiko Igarashi, Akimasa Miyanaga, Shinya Fushinobu   +5 more
wiley   +1 more source

Machine-learning-based exchange correlation functional with physical asymptotic constraints

Physical Review Research, 2022
Density functional theory is the standard theory for computing the electronic structure of materials, which is based on a functional that maps the electron density to the energy.
Ryo Nagai, Ryosuke Akashi, Osamu Sugino
doaj   +1 more source