SENSITIVE VIBRATIONAL FREQUENCIES: IV. MASS EFFECTS

1959 ◽  
Vol 37 (11) ◽  
pp. 1896-1902 ◽  
Author(s):  
J. K. Wilmshurst
Keyword(s):  
Molecular System ◽  
General Rule ◽  
Vibrational Frequencies ◽  
Mass Effects ◽  
Atomic Properties ◽  
Calculated Mass

The correlation of vibrational frequencies with atomic properties of substituent atoms in the molecular system is critically examined for reality in the light of possible mass effects. The general rule is formulated that only frequencies continuously characteristic of a grouping in the mass–frequency plot can be used in such correlations. Calculated mass–frequency plots are presented for the systems XC≡N, XC≡CX, XC≡CY, X2C=CX2, X2C=O, X2P=O, XCH3, X2CH2, X3CH.

The Interpretation of Solar Spectral Intensities

1988 ◽  
Vol 102 ◽  
pp. 329
Author(s):  
R.W.P. McWhirter
Keyword(s):  
Emission Measure ◽  
Physical Nature ◽  
Atomic Data ◽  
The Sun ◽  
Atomic Properties ◽  
Outer Atmosphere ◽  
Spectral Intensities ◽  
Thin Plasma ◽  
Number Of Authors

The intensity of a specrtal line from an optically thin plasma such as the outer atmosphere of the sun depends on both the atomic properties of the atomic ion responsible for the line and the physical nature of the plasma. In this paper we discuss the various ways in which the measured spectral intensities from the sun are used to discover something about the nature of the sun’s atmosphere. The technique has been referred to as the emission measure method. It has important limitations in terms of the accuracy of the specrtal data as well as the atomic data. We discuss some of these and suggest methods by which they may be assessed. The technique is illustrated by application to real observations from a number of authors.

Application Of Electron Probe Analyses Of Minerals In Discussing The Relationship Between Ductile Deformation And Metamorphism

1990 ◽  
Vol 48 (2) ◽  
pp. 250-251
Author(s):  
Fan Guochuan ◽  
Sun Zhongshi
Keyword(s):  
Chemical Composition ◽  
Shear Deformation ◽  
Electron Probe ◽  
General Rule ◽  
Granulite Facies ◽  
Ductile Deformation ◽  
Higher Temperature ◽  
Ductile Shear ◽  
The Relationship ◽  
Ductile Shear Deformation

Under influence of ductile shear deformation, granulite facies mineral paragenesis underwent metamorphism and changes in chemical composition. The present paper discusses some changes in chemical composition of garnet in hypers thene_absent felsic gnesiss and of hypersthene in rock in early and late granulite facies undergone increasing ductile shear deformation .In garnet fetsic geniss, band structures were formed because of partial melting and resulted in zoning from massive⟶transitional⟶melanocrate zones in increasing deformed sequence. The electron-probe analyses for garnet in these zones are listed in table 1 . The Table shows that Mno, Cao contents in garnet decrease swiftly from slightly to intensely deformed zones.In slightly and moderately deformed zones, Mgo contents keep unchanged and Feo is slightly lower. In intensely deformed zone, Mgo contents increase, indicating a higher temperature. This is in accord with the general rule that Mgo contents in garnet increase with rising temperature.

From the “Judicialization of Politics” to the “Politicization of Justice” in the UK and Switzerland

2016 ◽  
Vol 6 (2) ◽  
pp. 118-135
Author(s):  
Lucia Della Torre
Keyword(s):  
General Rule ◽  
The State ◽  
The Other ◽  
Specific Field ◽  
Widespread Phenomenon ◽  
Judicialization Of Politics ◽  
The Uk ◽  
Migration Law

Not very long ago, scholars saw it fit to name a new and quite widespread phenomenon they had observed developing over the years as the “judicialization” of politics, meaning by it the expanding control of the judiciary at the expenses of the other powers of the State. Things seem yet to have begun to change, especially in Migration Law. Generally quite a marginal branch of the State's corpus iuris, this latter has already lent itself to different forms of experimentations which then, spilling over into other legislative disciplines, end up by becoming the new general rule. The new interaction between the judiciary and the executive in this specific field as it is unfolding in such countries as the UK and Switzerland may prove to be yet another example of these dynamics.

ON CONSTRUCT OF THE RIGHT OF PRE-EMPTION IN RESPECT OF PARTICIPATORY INTEREST (SHARES)

2020 ◽  
Vol 20 (4) ◽  
pp. 94-219
Author(s):  
I.S. CHUPRUNOV
Keyword(s):  
General Rule ◽  
Constitutive Theory ◽  
Freedom Of Contract ◽  
Legal Nature ◽  
Public Corporation ◽  
Russian Law ◽  
Right Of First Refusal ◽  
The Right

The paper provides analysis of the legal nature and the mechanism for exercise of the right of pre-emption (right of first refusal) in respect of execution of a contract taking as an example of right of first refusal to purchase a stake in a non-public corporation, and also examines the boundaries of parties’ autonomy and freedom of contract in this area. The author comes to the conclusion that the key elements of the construction of the right of pre-emption are the transformation powers that belong to the right holder. The author also demonstrates that, notwithstanding their dominance in Russian law, the views, which suggest that exercise of the right of pre-emption leads to “transfer of rights and obligations of a purchaser” (the translative theory), should be rejected. These views must be replaced with the constitutive theory, according to which exercise of the right of pre-emption results in a new contract between the right holder and the seller (as a general rule, on the same terms that were agreed between the seller and the purchaser).

Accurate and Transferable Multitask Prediction of Chemical Properties with an Atoms-in-Molecule Neural Network

2018 ◽  
Author(s):  
Roman Zubatyuk ◽  
Justin S. Smith ◽  
Jerzy Leszczynski ◽  
Olexandr Isayev
Keyword(s):  
Neural Network ◽  
Molecular System ◽  
Computational Cost ◽  
Chemical Properties ◽  
The State ◽  
Molecular Properties ◽  
Training Data ◽  
Dft Methods ◽  
Benchmark Datasets ◽  
Quantum Phenomena

<p>Atomic and molecular properties could be evaluated from the fundamental Schrodinger’s equation and therefore represent different modalities of the same quantum phenomena. Here we present AIMNet, a modular and chemically inspired deep neural network potential. We used AIMNet with multitarget training to learn multiple modalities of the state of the atom in a molecular system. The resulting model shows on several benchmark datasets the state-of-the-art accuracy, comparable to the results of orders of magnitude more expensive DFT methods. It can simultaneously predict several atomic and molecular properties without an increase in computational cost. With AIMNet we show a new dimension of transferability: the ability to learn new targets utilizing multimodal information from previous training. The model can learn implicit solvation energy (like SMD) utilizing only a fraction of original training data, and archive MAD error of 1.1 kcal/mol compared to experimental solvation free energies in MNSol database.</p>

Development of the ChIMES Force Field for Reactive Molecular Systems: Carbon Monoxide at Extreme Conditions

2019 ◽  
Author(s):  
Rebecca Lindsey ◽  
Nir Goldman ◽  
Laurence E. Fried ◽  
Sorin Bastea
Keyword(s):  
Carbon Monoxide ◽  
Molecular System ◽  
Interaction Model ◽  
System Size ◽  
Single Atom ◽  
Reactive System ◽  
Extreme Conditions ◽  
Ambient Conditions ◽  
Molecular Systems ◽  
Three Body

<p>The interatomic Chebyshev Interaction Model for Efficient Simulation (ChIMES) is based on linear combinations of Chebyshev polynomials describing explicit two- and three-body interactions. Recently, the ChIMES model has been developed and applied to a molten metallic system of a single atom type (carbon), as well as a non-reactive molecular system of two atom types at ambient conditions (water). Here, we continue application of ChIMES to increasingly complex problems through extension to a reactive system. Specifically, we develop a ChIMES model for carbon monoxide under extreme conditions, with built-in transferability to nearby state points. We demonstrate that the resulting model recovers much of the accuracy of DFT while exhibiting a 10<sup>4</sup>increase in efficiency, linear system size scalability and the ability to overcome the significant system size effects exhibited by DFT.</p>

Atom Condensed Fukui Function for Condensed Phases and Biological Systems and Its Application to Enzymatic Fixation of Carbon Dioxide

2019 ◽  
Author(s):  
Javier Oller ◽  
David A. Sáez ◽  
Esteban Vöhringer-Martinez
Keyword(s):  
Carbon Dioxide ◽  
Aqueous Solution ◽  
Molecular System ◽  
Chemical Reactivity ◽  
Nucleophilic Attack ◽  
Stable Conformation ◽  
Fukui Functions ◽  
Reactivity Descriptors ◽  
Dynamics Simulations ◽  
Fixation Of Carbon Dioxide

<div><div><div><p>Local reactivity descriptors such as atom condensed Fukui functions are promising computational tools to study chemical reactivity at specific sites within a molecule. Their applications have been mainly focused on isolated molecules in their most stable conformation without considering the effects of the surroundings. Here, we propose to combine QM/MM Born-Oppenheimer molecular dynamics simulations to obtain the microstates (configurations) of a molecular system using different representations of the molecular environment and calculate Boltzmann weighted atom condensed local reac- tivity descriptors based on conceptual DFT. Our approach takes the conformational fluctuations of the molecular system and the polarization of its electron density by the environment into account allowing us to analyze the effect of changes in the molecular environment on reactivity. In this contribution, we apply the method mentioned above to the catalytic fixation of carbon dioxide by crotonyl-CoA carboxylase/reductase and study if the enzyme alters the reactivity of its substrate compared to an aqueous solution. Our main result is that the protein en- vironment activates the substrate by the elimination of solute-solvent hydrogen bonds from aqueous solution in the two elementary steps of the reaction mechanism: the nucleophilic attack of a hydride anion from NADPH on the α, β unsaturated thioester and the electrophilic attack of carbon dioxide on the formed enolate species.</p></div></div></div>

The Efficacy of Anti-inflammatory Agents in the Prevention of Atrial Fibrillation Recurrences

2020 ◽  
Vol 28 (1) ◽  
pp. 137-151
Author(s):  
Homa Nomani ◽  
Sara Saei ◽  
Thomas P. Johnston ◽  
Amirhossein Sahebkar ◽  
Amir Hooshang Mohammadpour
Keyword(s):  
Atrial Fibrillation ◽  
Clinical Trials ◽  
Therapeutic Option ◽  
General Rule ◽  
Promising Candidate ◽  
Term Basis ◽  
Inflammatory Drugs ◽  
Anti Inflammatory ◽  
Meta Analyses ◽  
Af Recurrence

: Several studies have indicated an association between inflammation and the recurrence of Atrial Fibrillation (AF), especially after ablation, which is a therapeutic option leading to local inflammation. On the other hand, each AF can lead to another AF, as a general rule. Thus, preventing recurrences of AF is extremely important for patient outcomes. In this paper, we attempted to review the effect of medicinal agents with anti-inflammatory properties on the prevention of AF recurrence. There are several randomized controlled trials (RCTs) and meta-analyses on the prevention of AF recurrence using agents with anti-inflammatory properties, which include steroids, colchicine, statins, and n-3 fatty acids (n-3 FA). Clinical trials evaluating the efficacy of anti-inflammatory drugs in preventing the recurrence of AF led to inconsistent results for corticosteroids, statins and n-3 FAs. These results may be related to the fact that inflammation is not the only factor responsible for triggering recurrences of AF. For example, the presence of structural, mechanical and electrical remodeling could potentially be the most important factors that trigger recurrences of AF but these factors have not been addressed in most of the reported studies. Therefore, future clinical trials are needed to compare the efficacy of anti-inflammatory drugs in AF patients with, or without other factors. For colchicine, a potent anti-inflammatory drug, there are limited studies. However, all the studies investigating colchicine in the context of AF were consistent and promising, especially when colchicine was used on a short-term basis following ablation in patients with paroxysmal AF. Therefore, colchicine could be a promising candidate for further clinical studies involving recurrent AF.

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