Results 41 to 50 of about 855,474 (292)

Density Functional Theory Calculations and Infrared Spectral Analysis of Lignin

Molecules
Lignin is one of the building blocks of plant cell walls, and the study of the spectral characterization of its cleavage process can help to monitor the production and reuse of straw after decay. In this paper, four theoretical model structures of lignin
Zhuang Miao, Zhipeng Li, Xing Teng, Han Wang, Yingying Zhou, Yixin Qiu, Changming Li, Chunyu Liu, Yong Tan   +8 more
doaj   +1 more source

Density-Functional-Theory Calculations of Formation Energy of the Nitrogen-Doped Diamond

Indonesian Journal of Chemistry, 2018
The geometry optimization of the nitrogen-doped diamond has been carried out by the density functional theory (DFT) calculations. We model the defective diamond of substitutional and interstitial nitrogen atoms by using a simple-cubic supercell. Atoms in
Sholihun Sholihun, Hana Pratiwi Kadarisman, Pekik Nurwantoro   +2 more
doaj   +1 more source

Substituent Effects on the Solubility and Electronic Properties of the Cyanine Dye Cy5: Density Functional and Time-Dependent Density Functional Theory Calculations

Molecules, 2021
The aggregation ability and exciton dynamics of dyes are largely affected by properties of the dye monomers. To facilitate aggregation and improve excitonic function, dyes can be engineered with substituents to exhibit optimal key properties, such as ...
Austin Biaggne, William B. Knowlton, Bernard Yurke, Jeunghoon Lee, Lan Li   +4 more
doaj   +1 more source

Benchmark calculations for reduced density-matrix functional theory

, 2008
Reduced density-matrix functional theory (RDMFT) is a promising alternative approach to the problem of electron correlation. Like standard density functional theory, it contains an unknown exchange-correlation functional, for which several approximations
Fletcher R., Miguel A. L. Marques, N. N. Lathiotakis   +2 more
core   +1 more source

Quasi-Local Density Functional Theory and its Application within Extended Thomas-Fermi Approximation [PDF]

, 2002
A generalization of the Density Functional Theory is proposed. The theory developed leads to single-particle equations of motion with a quasi-local mean-field operator, which contains a quasi-particle position-dependent effective mass and a spin-orbit ...
D. Vautherin, E. Chabanat, E.H. Lieb, F. Hofmann, G. Bertsch, J. Dechargé, J. Ventura, J.F. Berger, J.F. Berger, J.P. Blaizot, J.W. Negele, J.W. Negele, J.W. Negele, Li Guo-Qiang, M. Beiner, M.N. Butler, N. Anantaraman, P. Hohenberg, R.B. Wiringa, R.M. Dreizler, R.O. Jones, T.L. Gilbert, V. B. Soubbotin, V. I. Tselyaev, V.B. Soubbotin, V.I. Tselyaev, W. Kohn, X. Campi, X. Campi, X. Viñas   +29 more
core   +4 more sources

Dietary Protein Intake and Peritoneal Protein Losses in Peritoneal Dialysis Patients

Therapeutic Apheresis and Dialysis, EarlyView.
ABSTRACT Introduction Peritoneal dialysis (PD) patients lose protein in their waste dialysate, potentially increasing their risk for malnutrition. We wished to determine whether there was any association between losses and dietary protein intake (DPI). Methods DPI was assessed from 24‐h dietary recall using Nutrics software.
Haalah Shaaker, Andrew Davenport
wiley   +1 more source

Energy-density-functional calculations including the proton-neutron mixing

, 2013
We present results of calculations based on the Skyrme energy density functional including the arbitrary mixing between protons and neutrons. In this framework, single-particle states are superpositions of proton and neutron components and the energy ...
Dobaczewski, Jacek, Nakatsukasa, Takashi, Sato, Koichi, Satuła, Wojciech   +3 more
core   +1 more source

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

Calculations of single particle spectra in density functional theory

, 2000
In the context of the density functional theory we consider the single particle excitation spectra of electron systems. As a result, we have related the single particle excitations with the eigenvalues of the corresponding Kohn-Sham equations.
Amusia, M. Ya., Shaginyan, V. R.
core   +1 more source

Mapping the evolution of mitochondrial complex I through structural variation

FEBS Letters, EarlyView.
Respiratory complex I (CI) is crucial for bioenergetic metabolism in many prokaryotes and eukaryotes. It is composed of a conserved set of core subunits and additional accessory subunits that vary depending on the organism. Here, we categorize CI subunits from available structures to map the evolution of CI across eukaryotes. Respiratory complex I (CI)
Dong‐Woo Shin, Tingting Chen, James A. Letts   +2 more
wiley   +1 more source