Search results for "iTED"

Multiple Decay Mechanisms and 2D-UV Spectroscopic Fingerprints of Singlet Excited Solvated Adenine-Uracil Monophosphate

2016

The decay channels of singlet excited adenine uracil monophosphate (ApU) in water are studied with CASPT2//CASSCF:MM potential energy calculations and simulation of the 2D-UV spectroscopic fingerprints with the aim of elucidating the role of the different electronic states of the stacked conformer in the excited state dynamics. The adenine 1La state can decay without a barrier to a conical intersection with the ground state. In contrast, the adenine 1Lb and uracil S(U) states have minima that are separated from the intersections by sizeable barriers. Depending on the backbone conformation, the CT state can undergo inter-base hydrogen transfer and decay to the ground state through a conical …

Synthesis and molecular properties of donor–π-spacer–acceptor ynamides with up to four conjugated alkyne units

2010

A set of push-pull ynamides with up to four conjugated triple bonds has been synthesized and the molecular properties of these new carbon rods have been characterised showing effective intramolecular charge transfers and high values for the change of the electrical dipole moment after transition from the ground to the Franck-Condon excited state.

Topology and structure of Au144(SRNH3+)60 from "Atomistic Simulations of Functional Au144(SR)60 Gold Nanoparticles in Aqueous Environment"

2012

Positively charged monolayer-protected gold nanoparticles (AuNPs) structure and topology files for GROMACS used in DOI: 10.1021/jp301094m. The final structure of the simulation reported in DOI: 10.1021/jp301094m for the neutral case is provided. The gold nanoparticle contain a core of 144 Au atoms and 60 functionalized alkanethiol side groups (undecanyl chain, R = C11H22), each possessing a positively charged amonium terminal group. When using this structure do not forget to cite DOI: 10.1021/jp301094m. NOTE1: Different versions for the topology files are provided of both AuNPs. All versions were used for the publication. The changes only affect the core surface and therefore had no influ…

Topology and structure of Au144(SRCOO-)60 from "Atomistic Simulations of Functional Au144(SR)60 Gold Nanoparticles in Aqueous Environment"

2012

Negatively charged monolayer-protected gold nanoparticles (AuNPs) structure and topology files for GROMACS used in DOI: 10.1021/jp301094m. The final structure of the simulation reported in DOI: 10.1021/jp301094m for the neutral case is provided. The gold nanoparticle contain a core of 144 Au atoms and 60 functionalized alkanethiol side groups (undecanyl chain, R = C11H22), each possessing a negatively charged carboxylic terminal group. When using this structure do not forget to cite DOI: 10.1021/jp301094m. NOTE1: Different versions for the topology files are provided of both AuNPs. All versions were used for the publication. The changes only affect the core surface and therefore had no in…

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…

Transition form factor of the hydrogen Rydberg atom

1997

The form factor for the transition between the hydrogenic states with parabolic quantum numbers n{sub 1}n{sub 2}m and n{sub 1}{sup {prime}}n{sub 2}{sup {prime}}m{sup {prime}} is obtained in a closed analytic form. The asymptotic limit of the transition form factor at large parabolic quantum numbers is derived, and a comparison with exact quantum calculations shows that the asymptotic limit is accurate in a wide region of parabolic quantum numbers and the momentum p transferred to electrons. A simple quasiclassical formula for the transition probability is given, and the range of quantum numbers corresponding to quasiclassically forbidden transitions are defined. {copyright} {ital 1997} {ita…

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

2000

Practices of development assistance and climate change mitigation in reshaping the Mozambican REDD+ strategy

2020

ABSTRACTThis paper studies how the practices of climate change governance and development assistance have reshaped the Reducing Emissions from Deforestation and Forest Degradation (REDD) process in Mozambique. We look at how the original goals of the Mozambican REDD+ strategy changed in the interplay of different governance-related practices, both those originating locally and nationally, and those coming from international organisations. The paper is based on the frameworks of multilevel governance and practice theory. We identify six combinations of practices that are relevant in the REDD+ programmes and projects. Three of them are incorporated in the general idea of sustainability, inclu…

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…

Optical spectra beyond the amplifier bandwidth limitation in dispersion-managed mode-locked fiber lasers

2011

We investigate the intracavity pulse dynamics inside dispersionmanaged mode-locked fiber lasers, and show numerically that for a relatively wide range of parameters, pulse compression dynamics in the passive anomalous fiber can be accompanied by a significant enhancement of the spectral width by a factor close to 3. Varying the average cavity dispersion also reveals chaotic dynamics for certain dispersion ranges. The impact of the implementation of an optical output port to tap optimal pulse features is discussed. © 2011 Optical Society of America.