Search results for "COUPLING"
showing 10 items of 1862 documents
Glass transition in 1,4-polybutadiene: Mode-coupling theory analysis of molecular dynamics simulations using a chemically realistic model.
2006
We present molecular dynamics simulations of the glass transition in a chemically realistic model of 1,4-polybutadiene (PBD). Around 40 K above the calorimetric glass transition of this polymer the simulations reveal a well-developed two-stage relaxation of all correlation functions. We have analyzed the time-scale separation between vibrational degrees of freedom (subpicosecond dynamics) and the alpha relaxation behavior (nanosecond to microsecond dynamics) using the predictions of mode-coupling theory (MCT). Our value for the mode-coupling critical temperature Tc agrees perfectly with prior experimental estimates for PBD. The predictions of MCT for the scaling behavior of the so-called be…
Identification of 2-(thiophen-2-yl)acetic Acid-Based Lead Compound for mPGES-1 Inhibition.
2021
We report the implementation of our in silico/synthesis pipeline by targeting the glutathione-dependent enzyme mPGES-1, a valuable macromolecular target in both cancer therapy and inflammation therapy. Specifically, by using a virtual fragment screening approach of aromatic bromides, straightforwardly modifiable by the Suzuki-Miyaura reaction, we identified 3-phenylpropanoic acid and 2-(thiophen-2-yl)acetic acid to be suitable chemical platforms to develop tighter mPGES-1 inhibitors. Among these, compounds 1c and 2c showed selective inhibitory activity against mPGES-1 in the low micromolar range in accordance with molecular modeling calculations. Moreover, 1c and 2c exhibited interesting IC…
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…
Novel Domino Oxidative Coupling: C−C Bond Formation Sequence to Highly Functionalized Dibenzo[a,c]cycloheptenes
2011
A domino sequence involving various MoCl(5)-mediated oxidations followed by trapping and supposed [3,3]-sigmatropic rearrangement provides a fast access to the full carbon skeleton of metasequirin-B. A variety of different moieties R(1) and R(2) are tolerated.
Oxidative cyclization reaction of 2-aryl-substituted cinnamates to form phenanthrene carboxylates by using MoCl5.
2014
The oxidative cyclization reaction of 2-aryl cinnamates and derivatives thereof can be easily performed with MoCl5 as the oxidant. This powerful reagent allows oxidative coupling reactions for which other reagents fail. The best results are obtained when the 2-phenyl substituent of the cinnamate is equipped with two methoxy groups. Even iodo moieties in the bay region of phenanthrene are tolerated under the reaction conditions. If naphthalene moieties are involved, a rearrangement of the skeleton occurs, providing an elegant route to highly functionalized angular arenes. The cyclization is demonstrated for 15 example substrates with isolated yields of up to 99 % for the phenanthrene derivat…
VIBPACK: A package to treat multidimensional electron-vibrational molecular problems with application to magnetic and optical properties
2018
We present a FORTRAN code based on a new powerful and efficient computational approach to solve multidimensional dynamic Jahn-Teller and pseudo Jahn-Teller problems. This symmetry-assisted approach constituting a theoretical core of the program is based on the full exploration of the point symmetry of the electronic and vibrational states. We also report some selected examples of increasing complexity aimed to display the theoretical background as well as the advantages and capabilities of the program to evaluate of the energy pattern, magnetic and optical properties of large multimode vibronic systems. © 2018 Wiley Periodicals, Inc.
A multi-physics integrated approach to breeding blanket modelling and design
2019
Abstract Often, for the design of a component, several kinds of analyses are needed. Even more frequently, the different fields of study, to be taken into account for the design verification, have to be examined minutely until the final results are satisfying. Furthermore, when geometry modifications are required, for instance to fulfill the component functions, the analyses cycle has to be restarted and an iterative process has to be carried out. This procedure may be time-consuming and herald of errors, in particular if it is demanded to the human activity. Therefore, it is more convenient for the scientific community to adopt a numerical tool that can combine various computational codes.…
Detecting nonlinear causal interactions between dynamical systems by non-uniform embedding of multiple time series.
2010
This study introduces a new approach for the detection of nonlinear Granger causality between dynamical systems. The approach is based on embedding the multivariate (MV) time series measured from the systems X and Y by means of a sequential, non-uniform procedure, and on using the corrected conditional entropy (CCE) as unpredictability measure. The causal coupling from X to Y is quantified as the relative decrease of CCE measured after allowing the series of X to enter the embedding procedure for the description of Y. The ability of the approach to quantify nonlinear causality is assessed on MV time series measured from simulated dynamical systems with unidirectional coupling (the Rössler-…
Surrogate Data Analysis for Assessing the Significance of the Coherence Function
2004
In cardiovascular variability analysis, the significance of the coupling between two time series is commonly assessed by setting a threshold level in the coherence function. While traditionally used statistical tests consider only the parameters of the adopted estimator, the required zero-coherence level may be affected by some features of the observed series. In this study, three procedures, based on the generation of surrogate series sharing given properties with the original but being structurally uncoupled, were considered: independent identically distributed (IID), Fourier transform (FT), and autoregressive (AR). IID surrogates maintained the distribution of the original series, while …
1H,13C,17O NMR and IR spectroscopic study of all methyl chloropropanoates
1994
1 H, 13 C and 17 O NMR chemical shifts, n J(H,H) and n J(C,H) spin-spin coupling constants and IR absorption maxima and intensities for the most characteristic bands of methyl propanoate and all eleven chloropropanoic acid methyl esters are reported