نتایج جستجو برای: dependent functional response
تعداد نتایج: 2046483 فیلتر نتایج به سال:
Background: Selective phosphodiesterase (PDE3) inhibitors improve cardiac contractility and may use in congestive heart failure. However, their proarrhythmic potential is the most important side effect. Methods: In this research, we evaluated the potential cardiotonic activity of six new synthesized selective PDE3 inhibitors (6-hydroxy-4-methylquinolin-2(1H)-one derivatives) using the spontan...
Linear-response time-dependent density functional theory (LR-TDDFT) for core level spectroscopy using standard local functionals suffers from self-interaction error and a lack of orbital relaxation upon creation the hole. As result, LR-TDDFT calculated X-ray absorption near edge structure (XANES) spectra need to be shifted along energy axis match experimental data. We propose correction scheme ...
We present a new methodology for the linear-response time-dependent density functional theory (LR-TDDFT) calculation of dynamic response function warm dense matter in an adiabatic approximation that can be used with any available exchange-correlation (XC) across Jacob's Ladder and temperature regimes. The main novelty presented approach is it go beyond local (ALDA) generalized LDA (AGGA) while ...
Calculating frequency-dependent hyperpolarizabilities using time-dependent density functional theory
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