Results 61 to 70 of about 2,072,080 (375)

Density functional theory of electrowetting

, 2014
The phenomenon of electrowetting, i.e., the dependence of the macroscopic contact angle of a fluid on the electrostatic potential of the substrate, is analyzed in terms of the density functional theory of wetting.
Bier, Markus, Ibagon, Ingrid
core   +1 more source

Applications of the Conceptual Density Functional Theory Indices to Organic Chemistry Reactivity

Molecules, 2016
Theoretical reactivity indices based on the conceptual Density Functional Theory (DFT) have become a powerful tool for the semiquantitative study of organic reactivity. A large number of reactivity indices have been proposed in the literature.
L. Domingo, M. Ríos‐Gutiérrez, P. Pérez   +2 more
semanticscholar   +1 more source

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

JDFTx: Software for joint density-functional theory

SoftwareX, 2017
Density-functional theory (DFT) has revolutionized computational prediction of atomic-scale properties from first principles in physics, chemistry and materials science.
Ravishankar Sundararaman, Kendra Letchworth-Weaver, Kathleen A. Schwarz, Deniz Gunceler, Yalcin Ozhabes, T.A. Arias   +5 more
doaj   +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

Warming Up Density Functional Theory

, 2017
Density functional theory (DFT) has become the most popular approach to electronic structure across disciplines, especially in material and chemical sciences.
A Kietzmann, A Pribram-Jones, A Theophilou, A Tkatchenko, B Holst, B Wilson, C Toher, CJ Umrigar, D Ceperley, D Langreth, E Gross, EKU Gross, F Furche, F Furche, JPS Kurth, JW Dufty, KRLA Curtiss, L Schimka, M Faassen van, MD Knudson, MD Knudson, N Lima, S Ichimaru, WTD Frydel   +23 more
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

A Density Functional Theory Study of 4-OH Aldehydes

Chemistry Proceedings, 2023
According to certain theories, aldehydes play a significant role as precursor species in the creation of new atmospheric particles. In the current study, we first optimized the structure of the title compound by using the B3LYP 631-G (d, p) basic set ...
Huda Khanam, Ruchi Singh, Jyoti Pandey
doaj   +1 more source

Density Functional Theory: Methods and Problems

, 2004
The application of density functional theory to nuclear structure is discussed, highlighting the current status of the effective action approach using effective field theory, and outlining future challenges.Comment: 10 pages, 14 figures, invited talk at ...
Bogner S K, Dreizler R M, Furnstahl R J Hammer H-W Puglia S J, Negele J W, R J Furnstahl, Ring P   +5 more
core   +2 more sources

Pair density functional theory — a generalized density functional theory [PDF]

Physics Letters A, 1994
Abstract The idea of a pair density functional theory for fermions is presented. Whereas in the conventional Hohenberg-Kohn-Sham theory for the ground state of an interacting N-particle system the particle density is the key quantity and the sum of the kinetic and the interaction energy is a universal functional of this density, here the pair ...
openaire   +1 more source