Search results for "energies"

Docking of indolo- and pyrrolo-pyrimidines to DNA. New DNA-interactive polycycles from amino-indoles/pyrroles and BMMA

2004

New indolo- and pyrrolo-pyrimidines of type 1-4 were studied for their ability to form stable complexes with DNA fragments. The calculated free energies of binding were found in the range -8.39 ÷ -16.72 Kcal/mol. The docking studies revealed a common binding mode with the chromophore intercalated between GC base pairs whereas the side chain lies along the minor groove.

Mass measurements beyond the major r-process waiting point $^{80}$Zn

2008

High-precision mass measurements on neutron-rich zinc isotopes 71m,72-81Zn have been performed with the Penning trap mass spectrometer ISOLTRAP. For the first time the mass of 81Zn has been experimentally determined. This makes 80Zn the first of the few major waiting points along the path of the astrophysical rapid neutron capture process where neutron separation energy and neutron capture Q-value are determined experimentally. As a consequence, the astrophysical conditions required for this waiting point and its associated abundance signatures to occur in r-process models can now be mapped precisely. The measurements also confirm the robustness of the N = 50 shell closure for Z = 30 farthe…

Tuning Azoheteroarene Photoswitch Performance through Heteroaryl Design

2017

International audience; Photoswitchable compounds, which can be reversibly switched between two isomers by light, continue to attract significant attention for a wide array of applications. Azoheteroarenes represent a relatively new but understudied type of photoswitch, where one of the aryl rings from the conventional azobenzene class has been replaced with a five-membered heteroaromatic ring. Initial studies have suggested the azoheteroarenes – the arylazopyrazoles in particular – to have excellent photoswitching properties (quantitative switching and long Z isomer half-life). Here we present a systematic computational and experimental study to elucidate the origin of the long thermal hal…

Pollutant Emissions in Ports: A Comprehensive Review

2021

In recent decades, maritime transport demand has increased along with world population and global trades. This is associated with higher pollution levels, including the emissions of GHG and other polluting gases. Ports are important elements within maritime transport and contribute themselves to pollutant emissions. This paper aims to offer a comprehensive yet technical review of the latest related technologies, explaining and covering aspects that link ports with emissions, i.e., analyzing, monitoring, assessing, and mitigating emissions in ports. This has been achieved through a robust scientific analysis of very recent and significant research studies, to offer an up-to-date and reliable…

Charged particle multiplicity distributions in restricted rapidity intervals in Z0 hadronic decays.

1991

The multiplicity distributions of charged particles in restricted rapidity intervals in Z0 hadronic decays measured by the DELPHI detector are presented. The data reveal a shoulder structure, best visible for intervals of intermediate size, i.e. for rapidity limits around ±1.5. The whole set of distributions including the shoulder structure is reproduced by the Lund Parton Shower model. The structure is found to be due to important contributions from 3-and 4-jet events with a hard gluon jet. A different model, based on the concept of independently produced groups of particles, "clans", fluctuating both in number per event and particle content per clan, has also been used to analyse the pres…

Assessment for the mean value total dressing method: Comparison with coupled cluster including triples methods for BF, NO+, CN+, C2, BeO, NH3, CH2, H…

1997

Limited previous experience with the mean value total dressing (MVTD) method had shown that MVTD energies for closed shell systems are generally better than CCSD(T) ones compared to FCI. The method, previously published as total dressing 2′(td-2′), is based on the single reference intermediate Hamiltonian theory. It is not a CC method but deals in a great part with the same physical effects that CC methods that incorporate amplitudes of triples such as CCSDT or its CCSDT-1n approaches. A number of test calculations comparing to diverse CC methods, as well as FCI and experiment when available, have been performed. The tests concern equilibrium energies in NH3 and CH2, equilibrium energies an…

Electromagnetic field fluctuations near a point-like and an extended field source

2014

We investigate the field fluctuations near a point-like and an extended field source, such as an atom or a polarisable body, and discuss the problem of their singular behaviour at the position of the source. We consider a point-like source interacting with the electromagnetic field, in its dressed ground-state and investigate the local and global properties of the electric and magnetic energy densities in the space around the point-like source, after that the zero-point energy has been subtracted. We show that the assumption of a point-like source leads to a divergence of the renormalized electric and magnetic energy densities at the position of the source. We investigate in detail the math…

Determination of the first ionization potential of actinide elements by resonance ionization mass spectroscopy

1997

Abstract Resonance ionization mass spectroscopy (RIMS) in the presence of an external static electric field has been used for the determination of photoionization thresholds. Extrapolation of the thresholds obtained with different electric field strengths to zero field strength directly leads to the first ionization potential (IP). The ionization potentials of the transplutonium elements americium, curium, berkelium and californium could be measured for the first time. Due to the high sensitivity of RIMS, samples of only 1012 atoms have been used. The results are: IPAm = 5.9738(2)eV, IPCm = 5.9915(2)eV, IPBk = 6.1979(2)eV and IPCf = 6.2817(2)eV. The same technique was applied to thorium, ne…

Erratum: “Computing absolute free energies of disordered structures by molecular simulation” [J. Chem. Phys. 131, 231102 (2009)]

2011

Determination of the first ionization potential of nine actinide elements by resonance ionization mass spectroscopy (RIMS)

1998

The high sensitivity of RIMS enables the precise determination of the first ionization potential of actinide elements with a sample size of ≤1012 atoms. By multiple resonant laser excitation, the actinide atoms under investigation are ionized in the presence of an electric field, and the ions are mass-selectively detected in a time-of-flight spectrometer. The first ionization potential is obtained by scanning the wavelength of the laser used for the last excitation step across the ionization threshold Wth—indicated by a sudden increase of the ion count rate—at various electric field strengths. Extrapolation of Wth to electric field strength zero leads directly to the first ionization potent…