Search results for "molecule"
showing 10 items of 5162 documents
Compact two-electron wave function for bond dissociation and Van der Waals interactions: A natural amplitude assessment
2014
Electron correlations in molecules can be divided in short range dynamical correlations, long range Van der Waals type interactions and near degeneracy static correlations. In this work we analyze for a one-dimensional model of a two-electron system how these three types of correlations can be incorporated in a simple wave function of restricted functional form consisting of an orbital product multiplied by a single correlation function $f(r_{12})$ depending on the interelectronic distance $r_{12}$. Since the three types of correlations mentioned lead to different signatures in terms of the natural orbital (NO) amplitudes in two-electron systems we make an analysis of the wave function in t…
Optical Shielding of Destructive Chemical Reactions between Ultracold Ground-State NaRb Molecules
2020
Polar quantum gases represent promising platforms for studying many-body physics and strongly correlated systems with possible applications e.g. in quantum simulation or quantum computation. Due to their large permanent electric dipole moment polar molecules in electric field exhibit strong long-range anisotropic dipole-dipole interactions (DDIs). The creation and trapping of ultracold dipolar diatomic molecules of various species are feasible in many experimental groups nowadays. However long time trapping is still a challenge even in the case of the so called nonreactive molecules which are supposed to be immune against inelastic collisions in their absolute ground state [1] . Various hyp…
Ab initio angle- and energy-resolved photoelectron spectroscopy with time-dependent density-functional theory
2012
We present a time-dependent density-functional method able to describe the photoelectron spectrum of atoms and molecules when excited by laser pulses. This computationally feasible scheme is based on a geometrical partitioning that efficiently gives access to photoelectron spectroscopy in time-dependent density-functional calculations. By using a geometrical approach, we provide a simple description of momentum-resolved photoemission including multiphoton effects. The approach is validated by comparison with results in the literature and exact calculations. Furthermore, we present numerical photoelectron angular distributions for randomly oriented nitrogen molecules in a short near-infrared…
Instability of cuboctahedral copper clusters.
1992
Equilibrium structures of copper clusters up to 10 000 atoms are studied using molecular-dynamics and effective-medium theory. Icosahedral closed-shell clusters are most stable up to \ensuremath{\sim}2500 atoms and the Wulff polyhedra are favored for larger clusters. Cuboctahedral closed-shell clusters up to \ensuremath{\sim}2000 atoms are unstable. They undergo a nondiffusive transition to an icosahedral structure at low temperatures and melt directly above the fcc-cluster-melting temperature. The melting temperature decreases with decreasing cluster size but not as deeply as has been reported for pure metals.
Discotic Twin and Triple Molecules with Charge-Transfer Interactions in Langmuir−Blodgett Films
1996
X-ray and atomic force microscopy observations reveal features of the surface morphology of Langmuir-Blodgett (LB) films from discotic donor-acceptor molecules with strong core-to-core interactions caused by a charge-transfer (CT) complexation. The compounds are designed to be twin and triple molecules composed of chemically connected donor (triphenylene) and acceptor (trinitrofluorenone) fragments which display liquid crystalline structure in the bulk state. The LB films from these compounds possess edge-on orientation of molecules within monolayers with a smooth surface on a submicron scale but with substantial macroscopic imperfections. These imperfections are represented by the micron s…
Dissociative adsorption of water on Au/MgO/Ag(001) from first principles calculations
2015
Abstract The molecular and dissociative adsorption of water on a Ag-supported 1 ML, 2 ML and 3 ML-a six atomic layer-thick MgO films with a single Au adatom is investigated using density functional theory calculations. The obtained results are compared to a bulk MgO(001) surface with an Au atom. On thin films the negatively charged Au strengthens the binding of the polar water molecule due to the attractive Au–H interaction. The adsorption energy trends of OH and H with respect to the film thickness depend on an adsorption site. In the case OH or H binds atop Au on MgO/Ag(001), the adsorption becomes more exothermic with the increasing film thickness, while the reverse trend is seen when th…
The role of Aurora-A inhibitors in cancer therapy
2007
Recently, new chemotherapy agents which target the non-structural components of mitosis have been developed. An important protein involved in several mitotic phases is the Aurora-A protein. By means of the phosphorylation of different substrates, Aurora-A regulates the correct development of the various phases of mitosis. The kinase activity of this protein makes Aurora-A an excellent candidate as an oncogene. The first data of Aurora-A involvement in cancer regarded the identification of Aurora-A overexpression in primary breast and colon tumour samples. With regard to the predictive role of Aurora-A, it has been shown that its overexpression disrupts the spindle checkpoint activated by pa…
The characterization of molecular alkaly metal azides
2006
Matrix isolation infrared (IR) studies have been carried out on the vaporisation of the alkali-metal azides MN(3) (M = Na, K, Rb and Cs). The results show that under high vacuum conditions, molecular KN(3), RbN(3) and CsN(3) are present as stable high-temperature vapour species, together with variable amounts of nitrogen gas and the corresponding metal atoms. The characterisation of these molecular azides is supported by ab initio molecular orbital calculations and density functional theory (DFT) calculations, and for CsN(3) in particular, by the detection of the isotopomers CS((14)N(15)N(14)N) and Cs((15)N(14)N(14)N). The IR spectra are assigned to a "side-on" (C(2v)) structure by comparis…
Chiral donor–π-acceptor azobenzene dyes
2009
Abstract Four chiral donor–π-acceptor azobenzene dye conjugates were synthesized and characterized. Chiral moieties, namely (S)-(+)-2-(6-methoxy-2-naphthyl)propionic acid (naproxen) and (S)-2-aminopropionic acid ( l -alanine), were attached to either the donor end or the acceptor site of the azo compound using ester or amide bonds, respectively. The structures of the molecules were verified using 1H NMR, 13C NMR and ESI TOF mass spectrometry; spectral properties were evaluated with UV–vis and CD spectrometry whilst thermal stability was determined by TGA. The compounds displayed a broad absorption maximum in the visible region between 433 and 483 nm. All compounds showed relatively high the…
Solution versus Fluorous versus Solid-Phase Synthesis of 2,5-Disubstituted 1,3-Azoles. Preliminary Antibacterial Activity Studies
2009
A small library of compounds with an oxa(thia)zole scaffold and structural diversity in both positions 2 and 5 has been synthesized. Double acylation of a protected glycine affords intermediate α-amido-β-ketoesters, which in turn can be dehydrated to afford 1,3-oxazoles or reacted with Lawesson’s reagent to furnish 1,3-thiazoles. This procedure was designed with its adaptation to fluorous techniques in mind. Thus, when a protected glycine with a fluorous tag in the ester moiety is used as a starting material, the synthesis can be easily completed without column chromatography purification of intermediate compounds with good to excellent yields, thus affording a suitable entry to the prepara…