Search results for "Molecular physic"
showing 10 items of 5665 documents
Molecule-like photodynamics of Au102(pMBA)44 nanocluster.
2015
Photophysical properties of a water-soluble cluster Au102(pMBA)44 (pMBA = para-mercaptobenzoic acid) are studied by ultrafast time-resolved mid-IR spectroscopy and density functional theory calculations in order to distinguish between molecular and metallic behavior. In the mid-IR transient absorption studies, visible or near-infrared light is used to electronically excite the sample, and the subsequent relaxation is monitored by studying the transient absorption of a vibrational mode in the ligands. Based on these studies, a complete picture of energy relaxation dynamics is obtained: (1) 0.5-1.5 ps electronic relaxation, (2) 6.8 ps vibrational cooling, (3) intersystem crossing from the low…
Role of Vibrational Dynamics in Electronic Relaxation of Cr(acac)3
2015
Ultrafast energy relaxation of Cr(acac)3 dissolved in tetrachloroethylene (TCE) is studied by time-resolved infrared (TRIR) spectroscopy by using electronic and vibrational excitation. After electronic excitation at 400 or 345 nm, the ground state recovers in two time scales: 15 ps (major pathway) and 800 ps (minor pathway), corresponding to fast electronic transition to the ground state and intermediate trapping on the long-lived (2)E state followed by intersystem crossing (ISC) to the ground state. The quantum yield for the fast recovery of the ground state depends on the excitation wavelength, being higher for 345 nm. Vibrational cooling (VC) occurs on the electronic excited states with …
Symmetry breaking in ligand-protected gold clusters probed by nonlinear optics
2016
The first hyperpolarizabilities of [Au25(SR)18](-1/0) and Au38(SR)24 clusters were determined by Hyper-Rayleigh Scattering. A strong dependence on the molecular symmetry was observed, and we explore two strategies to destroy the center of inversion in [Au25(SR)18](-1/0), protection by chiral ligands and alloying of the cluster with silver. This may open new avenues to applications of Au : SR clusters in second-order nonlinear optics.
Force Distribution Analysis of Mechanochemically Reactive Dimethylcyclobutene
2013
Internal molecular forces can guide chemical reactions, yet are not straightforwardly accessible within a quantum mechanical description of the reacting molecules. Here, we present a force-matching force distribution analysis (FM-FDA) to analyze internal forces in molecules. We simulated the ring opening of trans-3,4-dimethylcyclobutene (tDCB) with on-the-fly semiempirical molecular dynamics. The self-consistent density functional tight binding (SCC-DFTB) method accurately described the force-dependent ring-opening kinetics of tDCB, showing quantitative agreement with both experimental and computational data at higher levels. Mechanical force was applied in two different ways, namely, exter…
Curvelet-based method for orientation estimation of particles from optical images
2014
A method based on the curvelet transform is introduced to estimate the orientation distribution from two-dimensional images of small anisotropic particles. Orientation of fibers in paper is considered as a particular application of the method. Theoretical aspects of the suitability of this method are discussed and its efficiency is demonstrated with simulated and real images of fibrous systems. Comparison is made with two traditionally used methods of orientation analysis, and the new curvelet-based method is shown to perform better than these tradi- tional methods. © The Authors. Published by SPIE under a Creative Commons Attribution 3.0 Unported License. Distribution or reproduction of th…
Coupling high-resolution satellite imagery with ALS-based canopy height model and digital elevation model in object-based boreal forest habitat type …
2014
We developed a classification workflow for boreal forest habitat type mapping. In object-based image analysis framework, Fractal Net Evolution Approach segmentation was combined with random forest classification. High-resolution WorldView-2 imagery was coupled with ALS based canopy height model and digital terrain model. We calculated several features (e.g. spectral, textural and topographic) per image object from the used datasets. We tested different feature set alternatives; a classification accuracy of 78.0 % was obtained when all features were used. The highest classification accuracy (79.1 %) was obtained when the amount of features was reduced from the initial 328 to the 100 most imp…
High Frequency Data Acquisition System for Modelling the Impact of Visitors on the Thermo-Hygrometric Conditions of Archaeological Sites: A Casa di D…
2018
[EN] The characterization of the microclimatic conditions is fundamental for the preventive conservation of archaeological sites. In this context, the identification of the factors that influence the thermo-hygrometric equilibrium is key to determine the causes of cultural heritage deterioration. In this work, a characterization of the thermo-hygrometric conditions of Casa di Diana (Ostia Antica, Italy) is carried out analyzing the data of temperature and relative humidity recorded by a system of sensors with high monitoring frequency. Sensors are installed in parallel, calibrated and synchronized with a microcontroller. A data set of 793,620 data, arranged in a matrix with 66,135 rows and …
Gold Au(I)6 Clusters with Ligand-Derived Atomic Steric Locking: Multifunctional Optoelectrical Properties and Quantum Coherence
2023
Funding Information: This work was supported by the ERC Advanced grant (DRIVEN, ERC‐2016‐AdG‐742829), the ERC grant (834742), the EU H2020‐MSCA‐RISE‐872049 (IPN‐Bio), the Academy of Finland's Centre of Excellence in Molecular Engineering of Biosynthetic Hybrid Materials Research (HYBER, 2014–2019), and Life‐Inspired Hybrid Materials (LIBER, 346108), Academy of Finland project fundings (No. 352900, 314810, 333982, 336144, 352780, 352930 and 353364), FinnCERES and Photonics Research and Innovation (PREIN) flagship programs. The authors acknowledge the provision of facilities and technical support by Aalto University OtaNano – Nanomicroscopy Center (Aalto‐NMC). | openaire: EC/H2020/834742/EU//…
Longitudinal Gait Analysis of a Transfemoral Amputee Patient: Single-Case Report from Socket-Type to Osseointegrated Prosthesis
2023
The aim of the present case report was to provide a longitudinal functional assessment of a patient with transfemoral amputation from the preoperative status with socket-type prosthesis to one year after the osseointegration surgery. A 44 years-old male patient was scheduled for osseointegration surgery 17 years after transfemoral amputation. Gait analysis was performed through 15 wearable inertial sensors (MTw Awinda, Xsens) before surgery (patient wearing his standard socket-type prosthesis) and at 3-, 6-, and 12-month follow-ups after osseointegration. ANOVA in Statistical Parametric Mapping was used to assess the changes in amputee and sound limb hip and pelvis kinematics. The gait symm…
High-Sensitivity Whispering Gallery Mode Humidity Sensor Based on Glycerol Microdroplet Volumetric Expansion
2021
We demonstrate a highly sensitive whispering gallery mode (WGM) relative humidity (RH) sensor based on a glycerol microdroplet. WGMs were excited using a 760 nm tunable semiconductor laser. We used free space coupling, which is effective when using a liquid resonator. A detailed analysis of different parameters influencing the sensor’s characteristics (sensitivity, hysteresis, resolution, stability, and temperature) is presented. The sensitivity of the sensor is one of the highest reported (2.85 nm/% RH in the range 50–70% RH with the resolution 1 × 10−4% RH). This type of humidity sensor has several advantages, such as high sensitivity, extended lifetime, good repeatability, and low cost, …