Search results for "STATES"

Multinuclear Cytotoxic Metallodrugs: Physicochemical Characterization and Biological Properties of Novel Heteronuclear Gold-Titanium Complexes

2011

An unprecedented series of titanocene-gold bi- and trimetallic complexes of the general formula [[(η(5)-C(5)H(5))(μ-η(5):κ(1)-C(5)H(4)(CH(2))(n)PPh(2))TiCl(2)](m)AuCl(x)](q+) (n = 0, 2, or 4; m = 1, x = 1, q = 0 or m = 2, x = 0, q = 1) have been prepared and characterized spectroscopically. The luminescence spectroscopy and photophysics of one of the compounds, [[(η(5)-C(5)H(5))(μ-η(5):κ(1)-C(5)H(4)PPh(2))TiCl(2)](2)Au]PF(6), have been investigated in 2MeTHF solution and in the solid state at 77 and 298 K. Evidence for interfragment interactions based on the comparison of electronic band positions and emission lifetimes, namely, triplet energy transfer (ET) from the Au- to the Ti-containing…

Electronic excited states of conjugated cyclic ketones and thioketones : A theoretical study

2002

Absorption spectra of a series of cyclic conjugated ketones and thioketones have been computed at the multiconfigurational second-order multistate perturbation level of theory, the CASSCF/MS-CASPT2 method. Excitation energies, transition dipole moments, oscillator strengths, and static dipole moments are reported and discussed for excited states with energies lower than ≈ 7–8 eV. The main bands of the spectra have been assigned and characterized in most cases for the first time. The spectroscopy of the different systems is compared in detail. Thioketones in particular have low-energy and intense ππ∗ transitions which suggest corresponding enhanced nonlinear molecular optical properties. Add…

Comparison of model potentials for molecular-dynamics simulations of silica.

2005

Structural, thermomechanical, and dynamic properties of pure silica SiO2 are calculated with three different model potentials, namely, the potential suggested by van Beest, Kramer, and van Santen (BKS) [Phys. Rev. Lett. 64, 1955 (1990)], the fluctuating-charge potential with a Morse stretch term for the short-range interactions proposed by Demiralp, Cagin, and Goddard (DCG)[Phys. Rev. Lett. 82, 1708 (1999)], and a polarizable force field proposed by Tangney and Scandolo (TS) [J. Chem. Phys. 117, 8898 (2002)]. The DCG potential had to be modified due to flaws in the original treatment. While BKS reproduces many thermomechanical properties of different polymorphs rather accurately, it also sh…

Dinuclear Iron(II) Spin Crossover Compounds: Singular Molecular Materials for Electronics

2006

Dinuclear spin crossover molecules can adopt three different spin-pair states: a fully diamagnetic low spin state, [LS–LS], with both iron(II) atoms in the LS state; a paramagnetic mixed spin-pair state [LS–HS]; and an antiferromagnetically coupled [HS–HS] state. Stabilisation of the [LS–HS] state depends on a subtle balance between intra- and inter-molecular interactions in the solid state, consequently, the thermal dependence of the physical and structural properties can present one-step or two-step spin transitions. The former case involves the [LS–LS] ↔ [HS–HS] transformation while in the latter case the intermediate stage responsible for the plateau, at 50% conversion between the two s…

The multi-state CASPT2 method

1998

Abstract An extension of the multiconfigurational second-order perturbation approach CASPT2 is suggested, where several electronic states are coupled at second order via an effective-Hamiltonian approach. The method has been implemented into the MOLCAS-4 program system, where it will replace the single-state CASPT2 program. The accuracy of the method is illustrated through calculations of the ionic-neutral avoided crossing in the potential curves for LiF and of the valence-Rydberg mixing in the V-state of the ethylene molecule.

“Italian American Crime Fiction from the 1890s to the 1930s.”

2000

Experiences from a wearable-mobile acquisition system for ambulatory assessment of diet and activity

2017

Public health trends are currently monitored and diagnosed based on large studies that often rely on pen-and-paper data methods that tend to require a large collection campaign. With the pervasiveness of smart-phones and -watches throughout the general population, we argue in this paper that such devices and their built-in sensors can be used to capture such data more accurately with less of an effort. We present a system that targets a pan-European and harmonised architecture, using smartphones and wrist-worn activity loggers to enable the collection of data to estimate sedentary behavior and physical activity, plus the consumption of sugar-sweetened beverages. We report on a unified pilot…

Realistic attitude takes postdocs a long way

2002

Multiplicity of ground states for the scalar curvature equation

2019

We study existence and multiplicity of radial ground states for the scalar curvature equation $$\begin{aligned} \Delta u+ K(|x|)\, u^{\frac{n+2}{n-2}}=0, \quad x\in {{\mathbb {R}}}^n, \quad n>2, \end{aligned}$$when the function $$K:{{\mathbb {R}}}^+\rightarrow {{\mathbb {R}}}^+$$ is bounded above and below by two positive constants, i.e. $$0 0$$, it is decreasing in (0, 1) and increasing in $$(1,+\infty )$$. Chen and Lin (Commun Partial Differ Equ 24:785–799, 1999) had shown the existence of a large number of bubble tower solutions if K is a sufficiently small perturbation of a positive constant. Our main purpose is to improve such a result by considering a non-perturbative situation: we ar…

Multiplicity of Radial Ground States for the Scalar Curvature Equation Without Reciprocal Symmetry

2022

AbstractWe study existence and multiplicity of positive ground states for the scalar curvature equation $$\begin{aligned} \varDelta u+ K(|x|)\, u^{\frac{n+2}{n-2}}=0, \quad x\in {{\mathbb {R}}}^n\,, \quad n>2, \end{aligned}$$ Δ u + K ( | x | ) u n + 2 n - 2 = 0 , x ∈ R n , n > 2 , when the function $$K:{{\mathbb {R}}}^+\rightarrow {{\mathbb {R}}}^+$$ K : R + → R + is bounded above and below by two positive constants, i.e. $$0<\underline{K} \le K(r) \le \overline{K}$$ 0 < K ̲ ≤ K ( r ) ≤ K ¯ for every $$r > 0$$ r > 0 , it is decreasing in $$(0,{{{\mathcal {R}}}})$$ ( 0 , R ) and increasing in $$({{{\mathcal {R}}}},+\infty )$$ ( R , + ∞ ) for a certain $${{{\mathcal {R}}}}&g…