Results 141 to 150 of about 156,250 (254)

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

A Depolarizing Leak in Sodium Bicarbonate Cotransporter NBCe1 Causes Brain Edema

Annals of Clinical and Translational Neurology, EarlyView.
ABSTRACT Objectives SLC4A4 encodes electrogenic sodium bicarbonate cotransporter NBCe1, prominently expressed in kidney and brain. Recessive loss‐of‐function variants in SLC4A4 cause proximal renal tubular acidosis, no brain edema. In the brain, NBCe1 is expressed by astrocytes, where it regulates pH and mediates astrocyte volume changes.
Quinty Bisseling, Mark D. Parker, Sven Kerst, Richard A. Pasternack, Jacob Tondreau, Marjolein Breur, Gemma M. van Rooijen‐van Leeuwen, Davide Tonduti, Ettore Salsano, Alejandra Darling, Joanna A. E. van Wijk, Susanna Törnroth‐Horsefield, Marianna Bugiani, Petra J. W. Pouwels, Quinten Waisfisz, Marjo S. van der Knaap, Rogier Min   +16 more
wiley   +1 more source

Investigation of Aggregation Induced Emission Mechanism of Tetrabenzoheptafulvalene Derivative by Spin-Flip Time-Dependent Density Functional Theory (SF-TDDFT). [PDF]

Chem Asian J
Aarzoo, Roy RK.
europepmc   +1 more source

Accurate X-ray Absorption Spectra near L- and M-Edges from Relativistic Four-Component Damped Response Time-Dependent Density Functional Theory. [PDF]

Inorg Chem, 2022
Konecny L, Vicha J, Komorovsky S, Ruud K, Repisky M.   +4 more
europepmc   +1 more source

Elevated Connectivity During Language Processing Is Associated With Cognitive Performance in SeLECTS

Annals of Clinical and Translational Neurology, EarlyView.
ABSTRACT Objective Self‐Limited Epilepsy with Centrotemporal Spikes (SeLECTS) is associated with language impairments despite seizures originating in the motor cortex, suggesting aberrant cross‐network interactions. Here we tested whether functional connectivity in SeLECTS during language tasks predicts language performance.
Wendy Qi, Katharine Lee, Kerry C. Nix, Miguel Menchaca, Xiwei Shé, Lorelei Santa Maria, Wei Wu, Zihuai He, Fiona M. Baumer   +8 more
wiley   +1 more source

Correction: Revealing the photocatalytic dissociation of water molecules on rutile TiO₂ surface <i>via</i> hybrid functional based linear response time-dependent density functional theory. [PDF]

Chem Sci
Wang L, Liu X, Li Q, Yang J, Hu W.
europepmc   +1 more source

Dataset for Machine Learning Time Propagators for Time-Dependent Density Functional Theory Simulations

This repository contains the dataset supporting the paper "Machine Learning Time Propagators for Time-Dependent Density Functional Theory Simulations" by Karan Shah and Attila Cangi.
Shah, Karan, Cangi, Attila
core   +1 more source

Relationship Between Neurologic Symptoms and Signs and FMR1 Genotype in Premutation Carriers

Annals of Clinical and Translational Neurology, EarlyView.
ABSTRACT Background and Objectives Fragile X‐associated Tremor/Ataxia Syndrome (FXTAS) is the most severe late‐onset condition caused by a premutation in the FMR1 gene, characterized by expanded CGG triplet repeats of 55–200. Clinical presentations of FXTAS, including gait ataxia, kinetic tremor, cognitive decline, and rare Parkinsonism, are linked to ...
Flora Tassone, Freddy Chafota, Miguel E. Rentería, Randi J. Hagerman, Ellery Santos, Anna Atkinson, Nicholas G. Martin, Elsdon Storey, Danuta Z. Loesch   +8 more
wiley   +1 more source

Revealing the photocatalytic dissociation of water molecules on rutile TiO₂ surface <i>via</i> hybrid functional based linear response time-dependent density functional theory. [PDF]

Chem Sci
Wang L, Liu X, Li Q, Yang J, Hu W.
europepmc   +1 more source

Simulations of x-ray absorption spectra for CO desorbing from Ru(0001) with transition-potential and time-dependent density functional theory approaches. [PDF]

Struct Dyn, 2022
Rodrigues GLS, Diesen E, Voss J, Norman P, Pettersson LGM.   +4 more
europepmc   +1 more source