Results 151 to 160 of about 393,647 (311)

Halocarbon Thermochemistry: A Challenge for Density Functional Theory

PRX Energy
Halocarbons have a vast array of industrial applications and non-negligible environmental impact. Their structures, properties, and thermochemistry are often modeled with the use of density functional theory (DFT) calculations.
Dorian Armando Acevedo-Castro, Jhon Faber Zapata, Ricardo Urrego-Ortiz, Santiago Builes, Federico Calle-Vallejo   +4 more
doaj   +1 more source

Perturbative ensemble density functional theory applied to charge transfer excitations

Charge transfer (CT) excitation energies are known to be challenging for standard time-dependent (TD) density functional theory (DFT) calculations. Perturbative ensemble DFT (pEDFT) was suggested as an easy-to-implelemt, low-cost alternative to TDDFT ...
Kronik, Leeor, Amoyal, Gil S, Gould, Tim
core   +1 more source

Iron homeostasis disruption and lipid peroxidation in skeletal muscle during short‐term immobilization

FEBS Open Bio, EarlyView.
14‐day casting‐induced immobilization reduced gastrocnemius muscle mass and increased non‐heme iron and ferritin heavy chain levels. Despite iron accumulation, transferrin receptor 1 and iron regulatory protein 2 were paradoxically upregulated. Lipid peroxidation was elevated without compensatory antioxidant responses.
Haruka Yokogawa, Kazuhiko Higashida, Naoya Nakai   +2 more
wiley   +1 more source

Wavelets for Density-Functional Theory and Post-Density-Functional-Theory Calculations

, 2011
We give a fairly comprehensive review of wavelets and of their application to density-functional theory (DFT) and to our recent application of a wavelet-based version of linear-response time-dependent DFT (LR-TD-DFT). Our intended audience is quantum chemists and theoretical solid-state and chemical physicists.
Natarajan, Bhaarathi, Casida, Mark E., Genovese, Luigi, Deutsch, Thierry   +3 more
openaire   +2 more sources

Neural Density Functional Theory of Liquid-Gas Phase Coexistence

Physical Review X
We use supervised machine learning together with the concepts of classical density functional theory to investigate the effects of interparticle attraction on the pair structure, thermodynamics, bulk liquid-gas coexistence, and associated interfacial ...
Florian Sammüller, Matthias Schmidt, Robert Evans   +2 more
doaj   +1 more source

Study on Vapor-Liquid Nucleation Rates for n-Alcohols by Density Functional Theory

, 2010
The statistical associating fluid theory (SAFT) in conjunction with the Weeks-Chandler-Anderson (WCA) approximation for intermolecular interaction is employed to construct a non-uniform equation of state (EOS) for n-alcohols. The molecular parameters for
Li Xiaosen, Wu Huijie
core   +1 more source

Proteasomal degradation of intracellularly expressed Amblyomin‐X limits suicide gene therapy potential in melanoma cells

FEBS Open Bio, EarlyView.
This study explores the feasibility of expressing the antitumoral protein Amblyomin‐X through a suicide gene therapy approach and investigates its intracellular fate after gene delivery. Although the gene is efficiently expressed, melanoma cells rapidly degrade the Amblyomin‐X protein via proteasome activity.
Victor Dal Posolo Cinel, Carlos DeOcesano Pereira, Aline Ramos Maia Lobba, Melissa Regina Fessel, Ana Marisa Chudzinski‐Tavassi   +4 more
wiley   +1 more source

RDX Compression, α→ γ Phase Transition, and Shock Hugoniot Calculations from Density-Functional-Theory-Based Molecular Dynamics Simulations

, 2016
Prediction of the density and lattice compression properties of the α and γ phases of the hexahydro-1,3,5-trinitro-1,3,5-s-triazine (RDX) crystal and of the low-pressure α → γ phase transition upon pressure increase are general tests used to assess the ...
Betsy M. Rice (1463527), Dan C. Sorescu (1281933)   +1 more
core   +1 more source

Systemic dysregulation of apolipoproteins in amyotrophic lateral sclerosis serum

FEBS Open Bio, EarlyView.
Amyotrophic lateral sclerosis (ALS) is a fatal disease that damages motor neurons. This study found that people with ALS show significant changes in blood fats and the proteins that carry them. Several apolipoproteins were higher, lipid balances were altered, and normal protein–lipid relationships were disrupted.
Finula I. Isik, Russell Pickford, Hannah C. Timmins, Olivier Piguet, Glenda M. Halliday, Matthew C. Kiernan, Woojin Scott Kim   +6 more
wiley   +1 more source

Machine learning for improved density functional theory thermodynamics

Scientific Reports
The predictive accuracy of density functional theory (DFT) for alloy formation enthalpies is often limited by intrinsic energy resolution errors, particularly in ternary phase stability calculations.
Sergei I. Simak, Erna K. Delczeg-Czirjak, Olle Eriksson   +2 more
doaj   +1 more source