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Traditional medicine in tropical areas often includes the use of Swietenia mahagoni to treat a wide range of conditions. However, preclinical testing is crucial to ensure their safety profile and address any remaining concerns about their efficacy. The zebrafish model of open field test shows that decreased dopamine and cholinergic transmission causes impaired locomotion and diminished exploratory behavior. In addition to the elevation of 5-HT and GABA reported in the mirror bite test findings, the extract may have suppressed dopamine expression. The mirror-bite test and the light-dark test both showed elevated levels of GABA expression. Findings from the predator avoidance test are very suggestive of a neurotransmitter-regulating action of the extract. [ABSTRACT FROM AUTHOR]

Using periodic DFT calculations, we have established the mechanism of the unusual cooperative adsorption of CO gas in an Fe-bistriazolate MOF observed previously. The binding of one CO molecule to FeII triggers structural alteration of the neighbouring Fe centres, reducing the steric energy penalty and aiding cooperative adsorption. This is similar to the entatic state concept proposed for metalloenzymes, and offers novel strategies for selective gas adsorption. [ABSTRACT FROM AUTHOR]

Introduction: Cytomegalovirus establishes life-long latency after primary infection in childhood. Cytomegalovirus reactivation has been well reported in immune-compromised patients; however, in the last few years it has been observed that cytomegalovirus reactivation also occurs in critically ill patients without exogenous immunosuppression, which increases length of intensive care unit stay and mortality rate. Case report: A 63-year-old Indian male, without any known comorbidity, developed severe coronavirus disease 2019 and was admitted to the intensive care unit. He received remdesivir, tocilizumab, steroids, anticoagulants, and empiric antibiotics over the next 3 weeks. However, his clinical condition did not improve much, and during the 9th week of illness his condition started deteriorating and routine bacterial cultures, fungal cultures, and cytomegalovirus real-time polymerase chain reaction on blood were negative. His clinical condition worsened rapidly, which led to the need for invasive mechanical ventilation. Tracheal aspirate bacterial and fungal culture showed no growth, but cytomegalovirus real-time polymerase chain reaction showed 21,86,000 copies/mL in tracheal aspirates. After 4 weeks of ganciclovir treatment, the patient improved clinically and was discharged. Currently he is doing well and able to do his routine activity without the need of oxygen. Conclusion: Timely management with ganciclovir is associated with favorable outcome in cytomegalovirus infection. Thus, it can be suggested that treatment should be initiated with ganciclovir if a patient with coronavirus disease 2019 has high cytomegalovirus load in tracheal aspirates, along with unexplained and prolonged clinical and/or radiological features. [ABSTRACT FROM AUTHOR]

A commuting tuple of operators (S 1 , ... , S n − 1 , P) , defined on a Hilbert space ℋ , for which the closed symmetrized polydisc Γ n = ∑ 1 ≤ i ≤ n z i , ∑ 1 ≤ i < j ≤ n z i z j , ... , ∏ i = 1 n z i : | z i | ≤ 1 , i = 1 , ... , n is a spectral set, is called a Γ n -contraction. A Γ n -contraction is said to be pure or C. 0 if P is C. 0 , that is, if P * n → 0 strongly as n → ∞. We show that for any Γ n -contraction (S 1 , ... , S n − 1 , P) , there is a unique operator tuple (A 1 , ... , A n − 1) that satisfies the operator identities S i − S n − i * P = D P A i D P , i = 1 , ... , n − 1. This unique tuple is called the fundamental operator tuple or ℱ O -tuple of (S 1 , ... , S n − 1 , P). With the help of the ℱ O -tuple, we construct an operator model for a C. 0 Γ n -contraction and show that there exist n − 1 operators C 1 , ... , C n − 1 such that each S i can be represented as S i = C i + P C n − i * . We find an explicit minimal dilation for a class of C. 0 Γ n -contractions whose ℱ O -tuples satisfy a certain condition. Also, we establish that the ℱ O -tuple of (S 1 * , ... , S n − 1 * , P *) together with the characteristic function of P constitutes a complete unitary invariant for the C. 0 Γ n -contractions. The entire program is an analog of the Sz.-Nagy–Foias theory for C. 0 contractions. [ABSTRACT FROM AUTHOR]

The aim of study was to identify Single Nucleotide Polymorphisms (SNPs) in the exon regions of GnRH-I, GnRH-II/MRPS26 and GnRHR genes and to assess their association with egg production up to 64 weeks of age (EN64) in chicken. Blood samples were collected from 48 Anand Synthetic White Leghorn (ASWLH) and 48 Anand Bantamised White Leghorn (ABWLH) chicken. Custom panel was designed for these genes' exon regions and amplicon sequencing was performed on IlluminaMiseq platform. Total 41 SNPs (19 previously reported and 22 novel SNPs) were identified from 96 samples. Association analysis revealed that rs314996211 (p<0.05), rs313100310 (p<0.01), g.17308550T>C (p<0.01) of GnRHR were significantly associated with EN64. Conclusively, rs314996211, rs313100310, g.17308550T>C of GnRHR can be implemented as selection markers associated with EN64 in chicken. [ABSTRACT FROM AUTHOR]

Consider a nonzero contraction T and a bounded operator X satisfying T X = q X T for a complex number q. There are some interesting results in the literature on q -commuting dilation and q -commutant lifting of such pair (T , X) when | q | = 1. Here we improve a few of them to the class of scalars q satisfying | q | ≤ 1 ‖ T ‖. [ABSTRACT FROM AUTHOR]

The soft function in non-abelian gauge theories exponentiate, and their logarithms can be organised in terms of the collections of Feynman diagrams called Cwebs. The colour factors that appear in the logarithm are controlled by the web mixing matrices. Direct construction of the diagonal blocks of Cwebs using the new concepts of Normal ordering, basis Cweb and Fused-Web was recently carried out in [1]. In this article we establish correspondence between the boomerang webs introduced in [2] and non-boomerang Cwebs. We use this correspondence together with Uniqueness theorem and Fused web formalism introduced in [1] to obtain the diagonal blocks of four general classes of Cwebs to all orders in perturbation theory which also cover all the four loop Boomerang Cwebs connecting four Wilson lines. We also fully construct the mixing matrix of a special Cweb to all orders in perturbation theory. [ABSTRACT FROM AUTHOR]

A commuting triple of Hilbert space operators (A , B , P) , for which the closed tetrablock 피 ¯ is a spectral set, is called a tetrablock-contraction or simply an 피 -contraction, where 피 = { (x 1 , x 2 , x 3) ∈ ℂ 3 : 1 - x 1 ⁢ z - x 2 ⁢ w + x 3 ⁢ z ⁢ w ≠ 0 ⁢ whenever ⁢ | z | ≤ 1 ⁢ and ⁢ | w | ≤ 1 } ⊂ ℂ 3 , is a polynomially convex domain which is naturally associated with the μ-synthesis problem. By applications of the theory of 피 -contractions, we obtain the following main results in this article: (i) It is well known that any number of doubly commuting isometries admit a Wold-type decomposition. Also, examples from the literature show that such decomposition does not hold in general for commuting isometries. We generalize this result to any number of doubly commuting contractions. Indeed, we present a canonical decomposition to any family of doubly commuting contractions 풰 = { T λ : λ ∈ Λ } acting on a Hilbert space ℋ and show that ℋ continues to decompose orthogonally into joint reducing subspaces of 풰 until all members of 풰 split together into unitaries and completely non-unitary (c.n.u.) contractions. Naturally, as a special case we achieve an analogous Wold decomposition for any number of doubly commuting isometries. (ii) Further, we show that a similar canonical decomposition is possible for any family of doubly commuting c.n.u. contractions, where all members jointly orthogonally decompose into pure isometries (i.e. unilateral shifts) and completely non-isometry (c.n.i.) contractions. (iii) We give an alternative proof to the canonical decomposition of an 피 -contraction and apply that to establish independently the following result due to Eschmeier: for any finitely many commuting contractions T 1 , ... , T n acting on a Hilbert space ℋ , the space ℋ admits an orthogonal decomposition ℋ = ℋ 1 ⊕ ℋ 2 , where ℋ 1 is the maximal common reducing subspace for T 1 , ... , T n such that T 1 | ℋ 1 , ... , T n | ℋ 1 are unitaries. [ABSTRACT FROM AUTHOR]

Toll-like receptor 7 (TLR7) is activated in response to the binding of single-stranded RNA. Its over-activation has been implicated in several autoimmune disorders, and thus, it is an established therapeutic target in such circumstances. TLR7 small-molecule antagonists are not yet available for therapeutic use. We conducted a ligand-based drug design of new TLR7 antagonists through a concerted effort encompassing 2D-QSAR, 3D-QSAR, and pharmacophore modelling of 54 reported TLR7 antagonists. The developed 2D-QSAR model depicted an excellent correlation coefficient (R2training: 0.86 and R2test: 0.78) between the experimental and estimated activities. The ligand-based drug design approach utilizing the 3D-QSAR model (R2training: 0.95 and R2test: 0.84) demonstrated a significant contribution of electrostatic potential and steric fields towards the TLR7 antagonism. This consolidated approach, along with a pharmacophore model with high correlation (Rtraining: 0.94 and Rtest: 0.92), was used to design quinazoline-core-based hTLR7 antagonists. Subsequently, the newly designed molecules were subjected to molecular docking onto the previously proposed binding model and a molecular dynamics study for a better understanding of their binding pattern. The toxicity profiles and drug-likeness characteristics of the designed compounds were evaluated with in silico ADMET predictions. This ligand-based study contributes towards a better understanding of lead optimization and the future development of potent TLR7 antagonists. [ABSTRACT FROM AUTHOR]

The correlators of Wilson-line operators in non-abelian gauge theories are known to exponentiate, and their logarithms can be organised in terms of the collections of Feynman diagrams called Cwebs. The colour factors that appear in the logarithm correspond to completely connected diagrams and are determined by the web mixing matrices. In this article we introduce several new concepts: (a) Normal ordering of the diagrams of a Cweb, (b) Fused-Webs (c) Basis and Family of Cwebs. We use these ideas together with a Uniqueness theorem that we prove to arrive at an understanding of the diagonal blocks, and several null matrices that appear in the mixing matrices. We demonstrate using our formalism that, once the basis Cwebs present upto order α s n are determined, the number of exponentiated colour factors for several classes of Cwebs starting at order α s n + 1 can be predicted. We further provide complete results for the mixing matrices, to all orders in perturbation theory, for two special classes of Cwebs using our framework. [ABSTRACT FROM AUTHOR]

Auger decay is an efficient ultrafast relaxation process of core-shell or inner-shell excited atom or molecule. Generally, it occurs in femto-second or even atto-second time domain. Direct measurement of lifetimes of Auger process of single ionized and double ionized inner-shell state of an atom or molecule is an extremely difficult task. In this paper, we have applied the highly correlated complex absorbing potential-equation-of-motion coupled cluster (CAP-EOMCC) approach which is a combination of CAP and EOMCC approach to calculate the lifetime of the states arising from 2p inner-shell ionization of an Ar atom and 3d inner-shell ionization of Kr atom. We have also calculated the lifetime of Ar2+(2p-13p-1)¹D, Ar2+(2p-13p-1)¹S, and Ar2+(2p-13s-1) 1P double ionized states. The predicted results are compared with the other theoretical results as well as experimental results available in the literature. [ABSTRACT FROM AUTHOR]

We find new characterizations for the points in the symmetrized polydisc 𝔾 n , a family of domains associated with the spectral interpolation, defined by 𝔾 n : = ∑ 1 ≤ i ≤ n z i , ∑ 1 ≤ i < j ≤ n z i z j , ... , ∏ i = 1 n z i : | z i | < 1 , i = 1 , ... , n . We introduce a new family of domains which we call the extended symmetrized polydisc 𝔾 ̃ n , and define in the following way: 𝔾 ̃ n : = (y 1 , ... , y n − 1 , q) ∈ ℂ n : q ∈ 𝔻 , y j = β j + β ̄ n − j q , β j ∈ ℂ and | β j | + | β n − j | < n j , for j = 1 , ... , n − 1 . We show that 𝔾 n = 𝔾 ̃ n for n = 1 , 2 and that 𝔾 n ⊊ 𝔾 ̃ n for n ≥ 3. We first obtain a variety of characterizations for the points in 𝔾 ̃ n and we apply these necessary and sufficient conditions to produce an analogous set of characterizations for the points in 𝔾 n . Also, we obtain similar characterizations for the points in Γ n ∖ 𝔾 n , where Γ n = 𝔾 n ¯. A set of n − 1 fractional linear transformations plays central role in the entire program. We also show that for n ≥ 2 , 𝔾 ̃ n is nonconvex but polynomially convex and is starlike about the origin but not circled. [ABSTRACT FROM AUTHOR]

We make sharp estimates to obtain a Schwarz-type lemma for the symmetrized polydisc G n and for the extended symmetrized polydisc G ~ n . We explicitly construct an interpolating function under certain condition. To do so, we followed the methods described in [Young NJ. The automorphism group of the tetrablock. J Lond Math Soc. 2008;77(2):757–770]. Also we find a few geometric interplay between the members of the family G ~ n and its closure Γ ~ n . [ABSTRACT FROM AUTHOR]

The interatomic Coulombic decay (ICD) of the N e (2 s − 1) and N e (2 s − 1 2 p − 1) states in neon–helium dimer is studied using highly accurate complex absorbing potential based equation-of-motion coupled cluster (CAP-EOMCC) method. The ICD decay process for the N e (2 s − 1) state in neon–helium dimer is closed at its equilibrium bond distance. However, the decay channel is open at large bond distance of 6.2 Å. The decay channel for the double ionised N e (2 s − 1 2 p − 1) state is open at 3.46 Å. From our calculations, we have noticed that the decay rate of N e (2 s − 1 2 p − 1) state in neon–helium dimer is four times faster compared to the N e (2 s − 1) state. We have also investigated how the decay rate of N e (2 s − 1) state in neon–helium cluster varies in the presence of different helium environment. [ABSTRACT FROM AUTHOR]

The automorphisms of the symmetrized polydisc G n are well-known and are given in the coordinates of the polydisc in Edigarian and Zwonek (Arch. Math.84 (2005) 364–374). We find an explicit formula for the automorphisms of G n in its own coordinates. If τ is an automorphism of G n , then τ (S 1 , ⋯ , S n - 1 , P) is a Γ n -contraction, where a Γ n -contraction is a commuting n-tuple of Hilbert space operators for which the closed symmetrized polydisc Γ n is a spectral set. Corresponding to every Γ n -contraction (S 1 , ⋯ , S n - 1 , P) , there exist n - 1 unique operators A 1 , ⋯ , A n - 1 such that S i - S n - i ∗ P = D P A i D P , D P = (I - P ∗ P) 1 / 2 , for i = 1 , ⋯ , n - 1 . This unique (n - 1) -tuple (A 1 , ⋯ , A n - 1) , which is called the fundamental operator tuple or F O -tuple of (S 1 , ⋯ , S n - 1 , P) in the literature, plays central role in every section of operator theory on Γ n . We find an explicit form of the F O -tuple of τ (S 1 , ⋯ , S n - 1 , P) when n = 3 . We show by an example that a Γ n -contraction may not have commuting F O -tuple. Also, we obtain a necessary and sufficient condition under which two Γ n -contractions are unitarily equivalent. [ABSTRACT FROM AUTHOR]

A commuting tuple of operators (S1; ....; Sn-1; P), defined on a Hilbert space H, for which the closed symmetrized polydisc is a spectral set, is called a Γn-contraction. To every Γn-contraction, there is a unique operator tuple (A1;...;An-1), defined on Ran(I -P* P), such that Si - S*n-iP = DPAiDP ; DP = (I - P*P) 1 2 ; i = 1; ....; n - 1: This is called the fundamental operator tuple or FO-tuple associated with the Γn-contraction. The FO-tuple of a Γn-contraction completely deter- mines the structure of a Γn-contraction and provides operator model and complete unitary invariant for them. In this note, we analyze the FO-tuples and defind some intrinsic properties of them. Given a Γn-contraction (S1; ....; Sn-1; P) and n-1 operators A1; ....;An-1 defined on RanDP, we provide a necessary and suffcient condition under which (A1; ....;An-1) becomes the FO-tuple of (S1;.... ; Sn-1; P). Also for given tuples of operators (A1; ....;An-1) and (B1; ....;Bn-1), defined on a Hilbert space E, we find a necessary condition and a sufficient condition under which there exist a Hilbert space H and a Γn-contraction (S1;....; Sn-1; P) on H such that (A1;... ;An-1) becomes the FO-tuple of (S1;....; Sn-1; P) and (B1; ....;Bn-1) becomes the FO-tuple of the adjoint (S*1 ; .... ; S*n-1; P*). [ABSTRACT FROM AUTHOR]

Mixing efficiency helps the thrust gain and jet noise reduction. Aerospace and aviation research communities around the world are constantly demanding cleaner, quieter and more efficient commercial aircrafts. Though there are many sources of noise during flight, one such is deficient mixing of air at the rear of the nozzle, uneven expansion of nozzle and corresponding engine noise is quite dominant. The mixing proficiency is achieved by mixing of cold air at the surroundings with the hot air that exits the nozzle. To reduce the engine noise, elliptical tabs are employed at the exit of convergent nozzle. These are passive noise controllers which create vortices to the outlet flow and entrain the cold mass from the surroundings in order to reduce the noise level. This paper is concerned with the various shapes and sizes of tabs to test the mixing efficiency at different Mach numbers. Further, mixing efficiency is evaluated by both qualitative and quantitative analysis of shadowgraph system and by employing a propitious pressure scanner. [ABSTRACT FROM AUTHOR]

Mixing efficiency helps the thrust gain and jet noise reduction. Aerospace and aviation research communities around the world are constantly demanding cleaner, quieter and more efficient commercial aircrafts. Though there are many sources of noise during flight, one such is deficient mixing of air at the rear of the nozzle, uneven expansion of nozzle and corresponding engine noise is quite dominant. The mixing proficiency is achieved by mixing of cold air at the surroundings with the hot air that exits the nozzle. To reduce the engine noise, elliptical tabs are employed at the exit of convergent nozzle. These are passive noise controllers which create vortices to the outlet flow and entrain the cold mass from the surroundings in order to reduce the noise level. This paper is concerned with the various shapes and sizes of tabs to test the mixing efficiency at different Mach numbers. Further, mixing efficiency is evaluated by both qualitative and quantitative analysis of shadowgraph system and by employing a propitious pressure scanner. [ABSTRACT FROM AUTHOR]

Ceftazidime–avibactam combination with aztreonam and role of rapid synergy reporting has not been widely evaluated. Also the synergy correlation with various betalactamases has not been widely studied. We studied phenotypic synergy testings and molecular detection of betalactamases in our university hospital where we have large number of mellatobetalactmase producing bacteria. We tested two phenotypic synergy methods for ceftazidime-avibactam with aztreonam (Disc-E strip method, E strip-Agar method) for rapid reporting to clinicians (153 isolates). The treatment (colistin, ceftazidime-avibactam, ceftazidime-avibactam with aztreonam) was guided as indicated in the synergy testings. The resistance genes in bacteria were identified by polymerase chain reaction (PCR) and correlated with synergy results. The highest synergy was seen in Klebsiella pneumoniae by Disc-E strip and E strip-Agar method (86% and 84% respectively). About 70% of Pseudomonas aeruginosa and 29% of Escherichia coli showed synergy. Molecular methods revealed multiple resistance gene combinations and blaNDM (96%) was predominant gene in isolates showing synergy. Among isolates that were sensitive to ceftazidime–avibactam, the predominant genes were blaOXA-48 and blaIMP. Rapid laboratory reporting led to proper utilization of antibiotic combinations. Ceftazidime–avibactam and aztreonam rapid synergy testing will be highly beneficial in treatment of infections by metallobetalactamase producing resistant bacteria, especially K. pneumoniae and P. aeruginosa. [ABSTRACT FROM AUTHOR]

Spin flip equation of motion coupled cluster (EOM-SF-CC) can correctly treat situations involving electronic degeneracies or near degeneracies, e.g., bond breaking, di- and tri-radicals, etc. However, for large systems EOM-SF-CC (even in single and double excitations) is computationally prohibitively expensive. Therefore, earlier approximations to EOM-SF-CC methods such as spin flip configuration interaction singles with perturbative doubles (SF-CIS(D)) have been proposed. In this work, we present a new perturbative approximation to EOM-SF-CC, which has been found to be more accurate than SF-CIS(D). The capabilities, advantages, and timings of the new approach have been demonstrated considering the singlet-triplet gaps in di- and triradicals as well as bond breaking examples. The method is extended to double spin flip EOM-CC and its capabilities have been tested. [ABSTRACT FROM AUTHOR]

Interatomic Coulombic decay (ICD) is an efficient and ultrafast radiationless decay mechanism which can be initiated by removal of an electron from the inner-valence shell of an atom or molecule. Generally, the ICD mechanism is prevailed in weakly bound clusters. A very promising approach, known as CAP/EOM-CC, consists of the combination of complex absorbing potential (CAP) with the equation-of-motion coupled-cluster (EOM-CC) method, is applied for the first time to study the nature of the ICD mechanism. We have applied this technique to determine the lifetime of an auto-ionized, inner-valence excited state of the NeH2O, Ne(H2O)2, and Ne(H2O)3 systems. The lifetime is found to be very short and decreases significantly with the number of neighboring water molecules. [ABSTRACT FROM AUTHOR]

Vibrational excited state energies have been calculated using vibrational coupled cluster linear response theory (CCLRT). The method has been implemented on formaldehyde and water molecule. Convergence studies have been shown with varying the cluster operator from S4 to S6 as well as the excitation operator from four bosons to six bosons. A good agreement with full configuration interaction results has been observed with S6 truncation at coupled-cluster method level and six bosonic excitations at CCLRT level. [ABSTRACT FROM AUTHOR]

2, 6, 12, and 20 electron quantum dots have been studied using coupled cluster at singles and doubles level and extensive multireference coupled cluster (MRCC) method. A Fock-space version of MRCC (FSMRCC) containing single hole-particle excited determinants has been used to calculate low-lying excited states of the above system. The ionization potential and electron affinity are also calculated. The effect of correlation energy on excitation energy and charge density is shown by calculating them at the high density region (low value of density parameter rs) and at the low density region (high value of density parameter rs). [ABSTRACT FROM AUTHOR]

This is a preliminary study toward implementation of analytic density functional response approach for molecules to obtain linear and nonlinear electric properties. The Kohn-Sham framework has been used with Gaussian basis sets. We propose a fully variational approach to obtain the response of electronic density in terms of the atomic orbital basis (contracted Gaussians). As a first step, this derivative of the Kohn-Sham operator is obtained by a finite field method using five different values of electric field. Using this, we obtain the energy derivatives up to third order using fully analytic expressions. We calculate the dipole moment, polarizability, and hyperpolarizability of the hydrogen fluoride (HF) molecule as a test case using different exchange-correlation functionals and basis sets within the present methodology. We also explore the feasibility of this response approach by studying the properties of the HF molecule for different H-F distances. [ABSTRACT FROM AUTHOR]

We have carried out a thorough investigation of bonding and energetics in two different class of heteroatomic clusters viz. single impurity based Li[sub n]Sn (n ≤ 9) clusters and mixed aluminum-based binary clusters Al[sub 4]X[sub 4] (X = Be, Mg, B, Si). We employ first principle Born-Oppenheimer molecular dynamics within the framework of density functional theory using generalized gradient approximation. The bonding characteristics have been analyzed using electron localization function (ELF) along with charge density and valence molecular orbital pictures. The analysis of bonding through ELF reveals that in Li[sub n]Sn (n ≤ 9) clusters there is a transition from ionic bond to a metallic bond through an intermediate ionic-metallic bond. On the other hand, it is found that Al[sub 4]X[sub 4] (X = Be, Mg, B, Si) clusters show interesting characteristics of lone pairs on Al, polar covalent bonding, and a multicenter bonding. We demonstrate that ELF can play an important role in analyzing different types of bonding characteristics in heteroatomic clusters. [ABSTRACT FROM AUTHOR]

Examines the photoelectron spectroscopy of pyridine cluster anions. Explanation on the schematic diagram of the anion photoelectron spectroscopy apparatus used in the study; Generation of stable valence state anions by solvation; Tetramer cluster anions.

Analyzes the factors which cause Fukui function indices to be negative, when evaluated in condensed form through crude finite difference approximation. Inability to take care of the relaxation effect and improper charge partitioning techniques; Discussion of advantages 'stockholders' charge partitioning over other kinds of partitioning techniques.

Abstract TLR9 is one of the major innate immune receptors expressed in the endosomes of pDCs and B cells in humans. Aberrant TLR9 activation is implicated in several autoimmune and metabolic disorders as well as in sepsis, making this receptor an important therapeutic target, though specific TLR9 antagonists are yet to be available for clinical use. Here we elucidate the importance of specific physiochemical properties through substitution patterns in quinazoline scaffold to achieve potent hTLR9 inhibition at < 50 nM as well as > 600 fold selectivity against hTLR7, another closely related TLR that shares downstream signaling with TLR9 but plays distinct roles in physiology and pathology. Assays were performed using hPBMC and reporter cell lines. Favorable in vitro ADME profile, pharmacokinetics as well as validation in a clinically relevant in vivo TLR9-inhibition efficacy model in mice establish these novel TLR9-antagonists as candidate therapeutic agents in relevant clinical contexts. Graphical abstract Image 1 Highlights • Substitutions in quinazoline that influence potency and specificity for hTLR9. • Favourable in vitro ADME and pharmacokinetics in rodent model. • In vivo TLR9-inhibition efficacy was investigated in a rodent model. • Development of potent TLR9 antagonist with excellent selectivity against TLR7. [ABSTRACT FROM AUTHOR]

The correlated static-exchange potential for LiH and H2 molecules has been studied using many-body coupled cluster technique. A general trend has been observed. Its importance to the low energy scattering of electrons from these diatomic targets has been pointed out. © 1996 American Institute of Physics. [ABSTRACT FROM AUTHOR]

The correlation contribution to the static–exchange interaction potential (ΔVSE) appears as an important quantity in the electron molecule scattering calculations. We have shown that the single and double excitation configuration interaction (CISD) method does not give reliable results for ΔVSE. Only properly chosen multireference CISD calculation or Green’s function based calculations were found to be reliable. In this paper we carry out the coupled cluster (CC) calculations to test whether good results are obtained or not. The CC method will also help us to identify the important contributions to ΔVSE and to understand why a low order CI performs poorly. [ABSTRACT FROM AUTHOR]

A linked, size-extensive multireference coupled-cluster method (MRCC) is presented, and has been used to calculate the ionization potentials and excitation energies of the interesting molecules ketene and diazomethane. Comparisons are made with experimental numbers and theoretical results from configuration-interaction (CI) studies. Good agreement is found between the MRCC results, CI calculations, and experiment. [ABSTRACT FROM AUTHOR]

A multireference coupled-cluster (MRCC) formulation for the direct calculation of excitation energies and ionization potentials is presented. The reference space connects a set of p–h excited determinants built from all the set of active particles and holes in the model space. This model space is incomplete, requiring a Fock-space approach and the postulate of a ‘‘universal’’ wave operator to arrive at a linked diagram expression for the effective Hamiltonian Heff, whose eigenvalues are the excitation energies for the problem. Use of a normal-ordered exponential cluster ansatz allows one to construct, hierarchically, the CC equations for the p–h model space starting from the ground state. We present an extension of an earlier formulation for excitation energies that allows us to have both active and inactive particles and holes in our method. Numerical applications are reported for the prototypical small molecules CO and N2. [ABSTRACT FROM AUTHOR]

Density functional theory has been used for the systematic investigation of the mechanism involved in Ni(COD)2-catalyzed ipso-silylation of 2-methoxynaphthalene. The two fundamental mechanistic pathways, internal nucleophilic substitution and a nonclassical oxidative addition, have been studied. In both pathways, the first equivalent of K+OtBu directly reacts with the silyl boronate (Et3SiBpin) to generate the silyl anion surrogate Et3SiK+ or silylborate [Et3Si-Bpin(OtBu)]K+ (IN3), which further reacts with Ni(COD)2 to form a substrate-catalyst complex, [(η2-COD)2NiSiEt3]K+. The internal nucleophilic substitution reaction pathway proceeds through η2 complexation of nickel with the C(1)=C(2) bond of 2-methoxynaphthalene. Later, nickel connects to =C(1) through σ-bond formation and coordinates with oxygen of the -OMe group. Simultaneously, the -SiEt3 group approaches =C(2) possessing -OMe followed by rearomatization which is facilitated by coordination of K++ with nickel and methoxy oxygen. In a nonclassical oxidative addition, the chelation of K++ with -OMe as well as -SiEt3 from [(η2-COD)2NiSiEt3] is the key step which promotes the insertion of NiSiEt3 to the =C(2) carbon of 2-methoxynaphthalene. We also observed that the activation energy barrier in the non-π-extended aromatic systems is higher than that of the π-extended aromatic systems. The overall study manifests that Ni(COD)2-catalyzed ipso-silylation of 2-methoxynapthalene operates through an internal nucleophilic substitution pathway. [ABSTRACT FROM AUTHOR]

The universe is believed to be originated from a quantum state. However, defining measurable quantities for the quantum properties in the present universe has gained interest recently. In this submission, we propose a quantum Poincare sphere as an observable quantity that can hint at the quantumness of primordial gravitational waves and large-scale magnetic fields. The Poincare sphere is defined in terms of quantum stokes operators associated with the polarization of those fields, which can be measured directly. We have further studied the effects of the initial non-BD vacuum on the power spectrum and squeezing parameter of the primordial gravitational waves and magnetic field. We have found that the initial non-BD vacuum increases the value of the squeezing parameter as expected at the end of inflation, which further enhances the possibility of measuring the quantumness of the fields under consideration. To support our results, we further explored the possible Bell violation test for a set of generalized pseudo spin operators defined in the polarization space of those fields. [ABSTRACT FROM AUTHOR]

[Display omitted] • The MoS 2 -MoSe 2 lateral heterostructure is semiconducting, whereas the MoS 2 -NbS 2 lateral heterostructure is metallic. • The 2D MoS 2 -MoSe 2 and MoS 2 -NbS 2 LHS can withstand massive volume change during the charging-discharging processes. • The MoS 2 -MoSe 2 and MoS 2 -NbS 2 lateral heterostructures give high Li/Na storage capacities of 518 mAh/g and 677 mAh/g, respectively. • MoS 2 -NbS 2 LHS is more advantageous over MoS 2 -MoSe 2 LHS for anodes of LIBs/SIBs. The requirement of an efficient energy storage device has become an exclusive requisite for technological and scientific innovations. In the present work, by using the 2D monolayer semiconductor-semiconductor and semiconductor-metal lateral interface structures as the model structure, we performed periodic DFT calculations to examine the possibility of 2D MoS 2 -MoSe 2 and MoS 2 -NbS 2 lateral heterostructures (LHS) as the electrodes of a battery. The MoS 2 -MoSe 2 lateral interface is a semiconductor, whereas the MoS 2 -NbS 2 lateral interface preserves metallic character. Besides, we found that Li/Na ion adsorption is more influential on the lateral heterostructure and is exothermic, with ultrafast diffusion, and is comparable to their monolayers. Meanwhile, the calculated open-circuit voltage is enormously low, like other widely investigated pristine 2D materials. The enhanced electrical conductivity, short diffusion distances, minutely low equilibrium voltage with good stability, large theoretical capacity and ultrahigh mechanical strength offered bare 2D TMDs lateral heterostructures as a potential candidate for LIBs/SIBs applications. This work broadens the possibility of applications based on 2D TMD-based semiconductor-semiconductor and semiconductor-metal lateral heterostructures. The lateral heterostructures can give an exciting new paradigm and offer exciting opportunities for potential applications in portable electronic devices. [ABSTRACT FROM AUTHOR]

A triple of commuting operators for which the closed tetrablock E ‾ is a spectral set is called a tetrablock contraction or an E -contraction. The set E is defined as E = { ( x 1 , x 2 , x 3 ) ∈ C 3 : 1 − z x 1 − w x 2 + z w x 3 ≠ 0 whenever | z | ≤ 1 , | w | ≤ 1 } . We show that every E -contraction can be uniquely written as a direct sum of an E -unitary and a completely non-unitary E -contraction. It is analogous to the canonical decomposition of a contraction operator into a unitary and a completely non-unitary contraction. We produce a concrete operator model for such a triple satisfying some conditions. [ABSTRACT FROM AUTHOR]

We show by a counter example that rational dilation fails on the tetrablock, a polynomially convex and non-convex domain in C 3 defined as E = { ( x 1 , x 2 , x 3 ) ∈ C 3 : 1 − z x 1 − w x 2 + z w x 3 ≠ 0 whenever | z | ≤ 1 , | w | ≤ 1 } . A commuting triple of operators ( T 1 , T 2 , T 3 ) for which the closed tetrablock E ‾ is a spectral set, is called an E -contraction. For an E -contraction ( T 1 , T 2 , T 3 ) , the two operator equations T 1 − T 2 ⁎ T 3 = D T 3 X 1 D T 3 and T 2 − T 1 ⁎ T 3 = D T 3 X 2 D T 3 , D T 3 = ( I − T 3 ⁎ T 3 ) 1 2 , have unique solutions A 1 , A 2 on D T 3 = Ran ‾ D T 3 and they are called the fundamental operators of ( T 1 , T 2 , T 3 ) . For a particular class of E -contractions, we prove it necessary for the existence of rational dilation that the corresponding fundamental operators A 1 , A 2 satisfy (0.1) A 1 A 2 = A 2 A 1 and A 1 ⁎ A 1 − A 1 A 1 ⁎ = A 2 ⁎ A 2 − A 2 A 2 ⁎ . Then we construct an E -contraction from that particular class which fails to satisfy (0.1) . We produce a concrete functional model for pure E -isometries, a class of E -contractions analogous to the pure isometries in one variable. The fundamental operators play the main role in this model. [ABSTRACT FROM AUTHOR]

A new computational model capable of understanding the nature of interactions in signature complexes formed between the template (2,3,7,8-tetrachlorodibenzo-p dioxin (TCDD)) and the functional monomers (methacrylic acid (MAA)) using density functional theory (DFT) has been designed. The polymer precursors were optimized for geometries in polymerization media, computing the interaction energies between template molecules and functional monomers of transient pre-polymerized complexes (PPC), and structural and vibrational properties reference to theoretical infrared spectra were computed using DFT of B3LYP/6 311+G(d,p) hybrid functional method. Atom in molecule theory was used to analyze the hydrogen-bonding characteristics of PPC of MAA-TCDD. Considering the theoretical titrations conducted in a virtual solvent box, it was found that the 1:4 molar ratio was required to form the most stable PPC in a given solvent system. The electron density plots indicate strong hydrogen bonding as shown by the 2pz dominant highest occupied molecular orbital (HOMO) character that could be the preferable sites of binding for target molecule, TCDD. Considering HOMO approach, the active adsorption sites in molecularly imprinted polymer was modeled to get insight on molecular recognition property for targeted molecule, TCDD. The proposed computational protocol is simple, accurate, and novel to design the polymer and is useful to predict the properties of polymer systems than the conventional theoretical analysis of template-monomer interactions. Copyright © 2015 John Wiley & Sons, Ltd. [ABSTRACT FROM AUTHOR]

More than 47,000 articles have been published in the area of Metal-Organic Framework since its seminal discovery in 1995, exemplifying the intense research carried out in this short span of time. Among other applications, gas adsorption and storage are perceived as central to the MOFs research, and more than 10,000 MOFs structures are reported to date to utilize them for various gas storage/separation applications. Molecular modeling, particularly based on density functional theory, played a key role in (i) understanding the nature of interactions between the gas and the MOFs geometry (ii) establishing various binding pockets and relative binding energies, and (iii) offering design clues to improve the gas uptake capacity of existing MOF architectures. In this review, we have looked at various MOFs that are studied thoroughly using DFT/periodic DFT (pDFT) methods for CO2, H2, O2, and CH4 gases to provide a birds-eye-view on how various exchange-correlation functionals perform in estimating the binding energy for various gases and how factors such as nature of the (i) metal ion, (ii) linkers, (iii) ligand, (iv) spin state and (v) spin-couplings play a role in this process with selected examples. While there is still room for improvement, the rewards offered by the molecular modelling of MOFs were already substantial that we advocate experimental and theoretical studies to go hand-in-hand to undercut the trial-and-error approach that is often perceived in the selection of MOFs and gas partners in this area. The importance of density functional theory-based molecular modeling studies in offering design clues to improve the gas adsorption and storage capacity of existing MOF architectures is discussed here. The use of DFT-based investigation in conjunction with experimental synthesis is an imperative tool in designing new-generation MOFs with enhanced uptake capacity. [ABSTRACT FROM AUTHOR]

Metalclusters of silver have attracted recent interest of researchersas a result of their potential in different catalytic applicationsand low cost. However, due to the completely filled d orbital andvery high first ionization potential of the silver atom, the silver-basedcatalysts interact very weakly with the reacting molecules. In thecurrent work, density functional theory calculations were carriedout to investigate the effect of hydrogen atom chemisorption on thereactivity and catalytic properties of inert silver clusters. Ourresults affirm that the hydrogen atom chemisorption leads to enhancementin the binding energy of the adsorbed O2molecule on theinert silver clusters. The increase in the binding energy is alsocharacterized by the decrease in the Ag–O and increase in theO–O bond lengths in the case of the AgnH silver clusters. Pertinent to the increase in the O–Obond length, a significant red shift in the O–O stretchingfrequency is also noted in the case of the AgnH silver clusters. Moreover, the hydrogen atom chemisorbedsilver clusters show low reaction barriers and high heat of formationof the final products for the environmentally important CO oxidationreaction as compared to the parent catalytically inactive clusters.The obtained results were compared with those of the correspondinggold and hydrogen atom chemisorbed gold clusters obtained at the samelevel of theory. It is expected the current computational study willprovide key insights for future advances in the design of efficientnanosilver-based catalysts through the adsorption of a small atomor a ligand. [ABSTRACT FROM AUTHOR]

Abstract: We show that for every pair of matrices , having the closed symmetrized bidisc Γ as a spectral set, there is a one dimensional complex algebraic variety Λ in Γ such that for every matrix valued polynomial , The variety Λ is shown to have the determinantal representation where F is the unique matrix of numerical radius not greater than 1 that satisfies When is a strict Γ-contraction, then Λ is a distinguished variety in the symmetrized bidisc, i.e. a one dimensional algebraic variety that exits the symmetrized bidisc through its distinguished boundary. We characterize all distinguished varieties of the symmetrized bidisc by a determinantal representation as above. [Copyright &y& Elsevier]

The equation-of-motion coupled-cluster method along with the complex absorbing potential has been applied to study the interatomic Coulombic decay mechanism in hydrogen-bonded clusters. We have applied this method to calculate the lifetime of the F 2s inner-valence ionised state of(n= 2–3) clusters. The lifetime is found to be very short and decreases substantially with increasing the number of HF monomer. [ABSTRACT FROM AUTHOR]

We provide an explicit normal distinguished boundary dilation to a pair of commuting operators (S, P) having the closed symmetrized bidisc Γ as a spectral set. This is called Sz.-Nagy dilation of (S, P). The operator pair that dilates (S, P) is obtained by an application of Stinespring dilation of (S, P) given by Agler and Young. We further prove that the dilation is minimal and the dilation space is no bigger than the dilation space of the minimal unitary dilation of the contraction P. We also describe model space and model operators for such a pair (S, P). [ABSTRACT FROM AUTHOR]

Aluminum clusters are now technologicallyimportant due to theirhigh catalytic activity. Our present study on the small-sized aluminumclusters applies density functional theory (DFT)-based reactivitydescriptors to identify potential sites for adsorption and eventualchemical reaction. Depending on symmetry, susceptibility of varioustype of reactive sites within a cluster toward an impending electrophilicand/or nucleophilic attack is predicted using the reactivity descriptors.In addition, the study devises general rules as to how the size, shape,and charge of the cluster influences the number of available sitesfor an electrophilic and/or nucleophilic attack. The predictions byreactivity descriptors are validated by performing an explicit adsorptionof water molecule on Al clusters with four atoms. The adsorption studiesdemonstrate that the most stable water–cluster complex is obtainedwhen the molecule is adsorbed through an oxygen atom on the site withthe highest relative electrophilicity. [ABSTRACT FROM AUTHOR]

Abstract: The frequency and temperature dependence of dipole-quadrupole polarizability of tetrahedral P4 and adamantane molecules have been studied using first-principle all-electron density functional theory calculation. The recently developed time-dependent auxiliary density functional theory is extended for the calculation of dynamic dipole-quadrupole polarizabilities. Temperature effects are incorporated by Born–Oppenheimer molecular dynamics (BOMD) simulations recorded up to 100ps. The dynamic dipole-quadrupole polarizabilities are calculated along these trajectories. The frequency and temperature effects can be significant for the accurate calculation of dipole-quadrupole polarizability. We have also identified the main reason for the observed discrepancy between experiment and theory in the case of adamantane. [Copyright &y& Elsevier]