Results 101 to 110 of about 855,474 (292)
APL Materials, 2019 We investigate the impact of various levels of approximation in density functional theory calculations for the structural and binding properties of the prototypical halide perovskite MAPbI3. Specifically, we test how the inclusion of different correction
H. Beck, C. Gehrmann, D. A. Egger
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Reversal of Clar's Aromatic‐Sextet Rule in Ultrashort Single‐End‐Capped [5,5] Carbon Nanotubes
ChemistryOpen, 2020 The three‐fold HOMO‐LUMO gap oscillation, typical of finite length armchair carbon nanotubes (CNT), has a major effect on the magnetic response of ultrashort, single‐end‐capped [5,5] carbon nanotubes to a perturbing magnetic field parallel to the main ...
Dr. Guglielmo Monaco +2 more
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Meta-GGA Density Functional Calculations on Atoms with Spherically Symmetric Densities in the Finite Element Formalism. [PDF]
J Chem Theory Comput, 2023 Lehtola S.
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Point transformations applied to density-functional calculations
Physical Review A, 1990 The method of point transformations enables us to generate an unknown wave function ${\ensuremath{\Psi}}_{\ensuremath{\rho}}$${(\mathrm{{}\mathrm{r}}_{k}$}) from a given electron density \ensuremath{\rho}(r) based on a reference wave function ${\ensuremath{\Psi}}_{0}$${(\mathrm{{}\mathrm{r}}_{k}$}) initially chosen for the system.
openaire +2 more sources
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 +3 more
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Theory of melting at high pressures: Amending Density Functional Theory with Quantum Monte Carlo
, 2013 We present an improved first-principles description of melting under pressure based on thermodynamic integration comparing Density Functional Theory (DFT) and quantum Monte Carlo (QMC) treatments of the system.
Desjarlais, M. P. +2 more
core +1 more source
AAA+ protein unfoldases—the Moirai of the proteome
FEBS Letters, EarlyView.AAA+ unfoldases are essential molecular motors that power protein degradation and disaggregation. This review integrates recent cryo‐electron microscopy (cryo‐EM) structures and single‐molecule biophysical data to reconcile competing models of substrate translocation.
Stavros Azinas, Marta Carroni
wiley +1 more source
Properties of Naked Silver Clusters with Up to 100 Atoms as Found with Embedded-Atom and Density-Functional Calculations. [PDF]
Molecules, 2023 Garg S +5 more
europepmc +1 more source
, 2018 The diffusion of large databases collecting different kind of material properties from high-throughput density functional theory calculations has opened new paths in the study of materials science thanks to data mining and machine learning techniques ...
Gonze, Xavier +3 more
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pH‐mediated activation of the lysosomal arginine sensor SLC38A9
FEBS Letters, EarlyView.Cells monitor nutrient levels via the lysosomal transporter SLC38A9 to activate the mechanistic target of rapamycin complex 1 (mTORC1). This study reveals that SLC38A9 function is regulated by pH. We identified histidine 544 as a critical pH sensor that undergoes conformational changes to control amino acid efflux from lysosomes; therefore, it ...
Xuelang Mu, Ampon Sae Her, Tamir Gonen
wiley +1 more source