Left Ventricular Diastolic Dysfunction Screening by a Smartphone-Case Based on Single Lead ECG.

Aims: To investigate the potential of a signal processed by smartphone-case based on single lead electrocardiogram (ECG) for left ventricular diastolic dysfunction (LVDD) determination as a screening method.

Methods And Results: We included 446 subjects for sample learning and 259 patients for sample test aged 39 to 74 years for testing with 2D-echocardiography, tissue Doppler imaging and ECG using a smartphone-case based single lead ECG monitor for the assessment of LVDD. Spectral analysis of ECG signals (spECG) has been used in combination with advanced signal processing and artificial intelligence methods.

Relaxed active space: fixing tailored-CC with high order coupled cluster. I.

Several single reference (SR-CC) coupled cluster methods are shown to work for traditionally multi-reference (MR) problems such as bond breaking subject to restricted Hartree-Fock (RHF) references. The correlated methods can successfully describe any MR problem with enough higher order clusters: singles and doubles (CCSD), singles, doubles and triples (CCSDT), singles, doubles, triples, and quadruples (CCSDTQ), etc. However, due to the steep increase in the computational cost, it is not practical to do larger systems or to use large basis sets without active space partitioning.

Gas phase solvatochromic effects of phenol and naphthol photoacids.

A quantum chemical study of spectral shifts by single molecule solvation of phenol, α-naphthol, and β-naphthol is presented. The methods employed include the equation-of-motion coupled cluster, the similarity transformed equation-of-motion coupled cluster, single excitation configuration-interaction, and time-dependent density functional theory. Based on the calculations, there is no evidence that there is significant charge-transfer between the solute and the solvent.

Ab initio simulation of UV/vis absorption spectra for atmospheric modeling: method design for medium-sized molecules.

A procedure is presented to obtain accurate absorption cross-sections for dissociative excited states. The focus is the ability to approximate many vibrational degrees of freedom while maintaining a minimal computational time. The vibrational Hamiltonian for bound and unbound surfaces is solved within a discrete variable representation (DVR) framework.