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Double-hybrid density functionals are currently the most accurate density functionals for ground-state properties and electronic excitations. Nevertheless, the lack of a long-range correction scheme makes them unreliable when it comes to long-range excitations. For this reason, we propose the first two time-dependent double-hybrid functionals with correct asymptotic long-range behavior named ωB2PLYP and ωB2GPPLYP. Herein, we demonstrate their excellent performance and show that they are the most accurate and robust time-dependent density functional theory methods for electronic excitation energies. They provide a balanced description of local-valence, Rydberg and charge-transfer states. They are also able to tackle the difficult first two transitions in polycyclic aromatic hydrocarbons, and show very promising results in a preliminary study on transition metal compounds, exemplified for titanium dioxide clusters. This work shows that double hybrids can be systematically improved also for excitation energies and further work in this field is warranted.
This article was published in the following journal.
Name: Journal of chemical theory and computation
Formation and breaking of metal-hydrogen bonds are central to many important catalytic processes such as transition-metal catalyzed ammonia synthesis, hydrogenation reactions, and water splitting, and...
A new database of transition metal reaction barrier heights - MOBH35 - is presented. Benchmark energies (forward and reverse barriers and reaction energy) are calculated using DLPNO-CCSD(T) extrapolat...
Taking advantage of the compensation between Basis Set Superposition Error and Basis Set Incompleteness Error, a new basis is developed to improve the performances of Double Hybrid (DH) functionals in...
Interaction energies of halide-water dimers, X(HO), and trimers, X(HO), with X = F, Cl, Br, and I, are investigated using various many-body models and exchange correlation functionals selected across ...
We present a family of minimally empirical double-hybrid DFT functionals parametrized against the very large and diverse GMTKN55 benchmark. The very recently proposed ωB97M(2) empirical double hybrid...
The purpose of the study is to demonstrate that the SynergEyes SA Hybrid Contact Lens clinical performance is substantially equivalent to that of the SynergEyes A Hybrid Lens when studied:...
The purpose of this study to evaluate and examine, weather use of Hybrid Argon Plasma Coagulation (APC) as adjunct to endoscopic mucosal resection (EMR) will reduce the risk of residual or...
This is a double blinded, split mouth, randomized clinical study that evaluated the performance of a glass hybrid restorative material in non-carious servical lesions in patients with brux...
Transvaginal hybrid procedures especially the transvaginal hybrid cholecystectomy are of interest as an available NOTES-Procedure for the clinical routine. Few authors have demonstrated th...
The "one-stop" hybrid coronary revascularization combines minimally invasive direct coronary artery bypass (MIDCAB) and PCI to be performed in the hybrid operating suite, an enhanced opera...
Screening techniques first developed in yeast to identify genes encoding interacting proteins. Variations are used to evaluate interplay between proteins and other molecules. Two-hybrid techniques refer to analysis for protein-protein interactions, one-hybrid for DNA-protein interactions, three-hybrid interactions for RNA-protein interactions or ligand-based interactions. Reverse n-hybrid techniques refer to analysis for mutations or other small molecules that dissociate known interactions.
Separation of particles according to density by employing a gradient of varying densities. At equilibrium each particle settles in the gradient at a point equal to its density. (McGraw-Hill Dictionary of Scientific and Technical Terms, 4th ed)
The amount of mineral per square centimeter of BONE. This is the definition used in clinical practice. Actual bone density would be expressed in grams per milliliter. It is most frequently measured by X-RAY ABSORPTIOMETRY or TOMOGRAPHY, X RAY COMPUTED. Bone density is an important predictor for OSTEOPOROSIS.
Conditions with abnormally low levels of LIPOPROTEINS in the blood. This may involve any of the lipoprotein subclasses, including ALPHA-LIPOPROTEINS (high-density lipoproteins); BETA-LIPOPROTEINS (low-density lipoproteins); and PREBETA-LIPOPROTEINS (very-low-density lipoproteins).
A 6.6-kDa protein component of VERY-LOW-DENSITY LIPOPROTEINS; INTERMEDIATE-DENSITY LIPOPROTEINS; and HIGH-DENSITY LIPOPROTEINS. Apo C-I displaces APO E from lipoproteins, modulate their binding to receptors (RECEPTORS, LDL), and thereby decrease their clearance from plasma. Elevated Apo C-I levels are associated with HYPERLIPOPROTEINEMIA and ATHEROSCLEROSIS.