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[ASAP] Phosphoproteomics Analysis Reveals a Potential Role of CHK1 in Regulation of Innate Immunity through IRF3

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Published On :: Fri, 08 May 2020 04:00:00 GMT

Journal of Proteome Research
DOI: 10.1021/acs.jproteome.9b00829


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[ASAP] BayesENproteomics: Bayesian Elastic Nets for Quantification of Peptidoforms in Complex Samples

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Published On :: Fri, 08 May 2020 04:00:00 GMT

Journal of Proteome Research
DOI: 10.1021/acs.jproteome.9b00468


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Happy Mother’s Day 2020: Wishes, images, quotes, status, messages, cards, and photos

By indianexpress.com
Published On :: Sat, 09 May 2020 14:00:03 +0000


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PIX: Bollywood is in bed!

By www.rediff.com
Published On :: Fri, 03 Apr 2020 16:22:16 +0530

A 21-day lockdown is a long time to spend at home, and Bollywood has been doing all sorts of things to keep themselves busy.


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PIX: Janhvi, Katrina, Kartik light candles

By www.rediff.com
Published On :: Mon, 06 Apr 2020 13:45:01 +0530

Bollywood responded to Prime Minister Narendra Modi's appeal to show the nation's 'collective resolve and solidarity' in its fight against coronavirus with a symbolic gesture of lighting a lamp on Sunday night.


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PIX: Ranveer-Deepika light up the night

By www.rediff.com
Published On :: Mon, 06 Apr 2020 14:46:19 +0530

Bollywood stars with their families responded to Prime Minister Narendra Modi's appeal to show the nation's 'collective resolve and solidarity' in its fight against coronavirus with a symbolic gesture of lighting a lamp on Sunday night.


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Bollywood pix to brighten up your day!

By www.rediff.com
Published On :: Fri, 10 Apr 2020 10:48:27 +0530

Bollywood stars have been posting stunning pictures during this lockdown.


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Urvashi, Esha's HOT bikini pix raise the summer heat

By www.rediff.com
Published On :: Mon, 20 Apr 2020 15:45:53 +0530

Bollywood seems to be in throwback mode, raising the summer temperatures with their stunning pictures.


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PIX: Priyanka, Tiger celebrate Earth Day!

By www.rediff.com
Published On :: Thu, 23 Apr 2020 16:49:24 +0530

Bollywood stars continue to post pictures with lovely messages on Earth Day.


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PIX: The FABULOUS life of Varun Dhawan!

By www.rediff.com
Published On :: Fri, 24 Apr 2020 12:25:28 +0530

Happy Birthday Varun!


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Esha, Tamannaah's HOT pix raise the summer heat

By www.rediff.com
Published On :: Mon, 27 Apr 2020 17:21:38 +0530

Bollywood folk seem to be in throwback mode, raising the summer temperatures with their stunning pictures.


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PIX: Baahubali 2 turns 3!

By www.rediff.com
Published On :: Wed, 29 Apr 2020 11:25:06 +0530

Prabhas, Tamannaah Bhatia thank Director S S Rajamouli.


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Made in India: How Covid-19 is changing the luxe living room

By www.thehindu.com
Published On :: Sat, 09 May 2020 11:43:40 +0530

With the uncertainty around imports from Europe and other western markets, this is the best time for Indian brands like Scarlet Splendour, Klove and Jaipur Rugs to woo local clients


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Two-dimensional few-layered PC3 as a promising photocatalyst for overall water splitting

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Published On ::

Phys. Chem. Chem. Phys., 2020, 22,9477-9486
DOI: 10.1039/D0CP01392G, Paper
Hui Yao, Qiang Wang, Jianwei Li, Weishan Cai, Yadong Wei, Bin Wang, Jian Wang
A schematic structure and strain related photocatalytic properties at different pH values for the AA pattern of bilayered PC3.
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Shifting formic acid dimers into perspective: vibrational scrutiny in helium nanodroplets

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Phys. Chem. Chem. Phys., 2020, 22,9637-9646
DOI: 10.1039/D0CP01060J, Paper
Katharina A. E. Meyer, Julia A. Davies, Andrew M. Ellis
A metastable dimer of formic acid has been prepared inside superfluid helium nanodroplets and examined using IR spectroscopy and quantum chemical calculations.
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Theoretical study of the mechanism behind the site- and enantio-selectivity of C–H functionalization catalysed by chiral dirhodium catalyst

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Phys. Chem. Chem. Phys., 2020, 22,9561-9572
DOI: 10.1039/D0CP00249F, Paper
Meijuan Zhou, Michael Springborg
A detailed mechanism for the high site- and enantio-selectivity of C–H bond functionalization when using a chiral dirhodium catalyst is presented.
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Catalytic properties of α-MnO2 for Li–air battery cathodes: a density functional investigation

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Phys. Chem. Chem. Phys., 2020, 22,9233-9239
DOI: 10.1039/C9CP06081B, Paper
Khorsed Alam, Nicola Seriani, Prasenjit Sen
Details of the formation and dissociation of the first layer of Li2O2 on the α-MnO2(100) surface as the cathode in Li–air batteries have been studied using first principles density functional theory.
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Phase separation in pore-spanning membranes induced by differences in surface adhesion

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Phys. Chem. Chem. Phys., 2020, 22,9308-9315
DOI: 10.1039/D0CP00335B, Paper
Open Access
Jeremias Sibold, Vera E. Tewaag, Thomas Vagedes, Ingo Mey, Claudia Steinem
A porous scaffold providing different adhesion energies alters the behaviour of coexisting phases in lipid membranes considerably.
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Structural and thermodynamic study of Ca A- or Co B-site substituted SrFeO3−δ perovskites for low temperature chemical looping applications

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Phys. Chem. Chem. Phys., 2020, 22,9272-9282
DOI: 10.1039/D0CP01049A, Paper
Open Access
Giancarlo Luongo, Felix Donat, Christoph R. Müller
Partial substitution of the A- or B-site of the perovskite SrFeO3 with Ca or Co, respectively, alters the oxygen transfer properties of the material for chemical looping applications.
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Study of the surface species during thermal and plasma-enhanced atomic layer deposition of titanium oxide films using in situ IR-spectroscopy and in vacuo X-ray photoelectron spectroscopy

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Published On ::

Phys. Chem. Chem. Phys., 2020, 22,9262-9271
DOI: 10.1039/D0CP00395F, Paper
Sofie S. T. Vandenbroucke, Elisabeth Levrau, Matthias M. Minjauw, Michiel Van Daele, Eduardo Solano, Rita Vos, Jolien Dendooven, Christophe Detavernier
By the powerful combination of in situ FTIR and in vacuo XPS, the surface species during ALD of TDMAT with different reactants could be identified.
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Temperature controlled switchable exchange bias and coercivity in spin glass/ferromagnet multilayers under tilting magnetizing

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Phys. Chem. Chem. Phys., 2020, 22,9749-9758
DOI: 10.1039/D0CP00605J, Paper
Le Yu, Ruijun Li, Yong Hu
A switch between exchange bias and coercivity is achieved through cooling.
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Phosphorylation-dependent conformational changes of arrestin in the rhodopsin–arrestin complex

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Phys. Chem. Chem. Phys., 2020, 22,9330-9338
DOI: 10.1039/D0CP00473A, Paper
Dali Wang, Xiangdong Liu, Jianqiang Liu, Chen Song
Conformations of GPCR-bound arrestin depend on the phosphorylation patterns of the GPCR C-loop.
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Feed gas exchange (startup/shutdown) effects on Pt/C cathode electrocatalysis and surface Pt-oxide behavior in polymer electrolyte fuel cells as revealed using in situ real-time XAFS and high-resolution STEM measurements

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Published On ::

Phys. Chem. Chem. Phys., 2020, 22,9424-9437
DOI: 10.1039/C9CP06895C, Paper
Gabor Samjeské, Takuma Kaneko, Takao Gunji, Kotaro Higashi, Tomoya Uruga, Mizuki Tada, Yasuhiro Iwasawa
Feed gas exchange (startup/shutdown) effects on Pt/C electrocatalysis and surface Pt-oxide behavior in PEFC were investigated by in situ real-time XAFS, synchronized with CV, and high-resolution STEM for the first time.
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Photonic crystal enhancement of Raman scattering

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Phys. Chem. Chem. Phys., 2020, 22,9630-9636
DOI: 10.1039/D0CP00781A, Paper
Matin Ashurov, Alexander Baranchikov, Sergey Klimonsky
Inverse opal films impregnated with a methylene blue dye were prepared by a template route. Photonic stop band governs amplitude of spontaneous Raman scattering peaks for metal-free photonic crystals, enhancement factor being over 50.
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What does carbon tolerant really mean? Operando vibrational studies of carbon accumulation on novel solid oxide fuel cell anodes prepared by infiltration

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Phys. Chem. Chem. Phys., 2020, 22,9815-9823
DOI: 10.1039/D0CP00195C, Paper
Martha M. Welander, Daniel B. Drasbæk, Marie L. Traulsen, Bhaskar R. Sudireddy, Peter Holtappels, Robert A. Walker
In operando studies of carbon formation on novel niobium doped SrTiO3 based SOFC anodes.
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A multiporous carbon family with superior stability, tunable electronic structures and amazing hydrogen storage capability

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Phys. Chem. Chem. Phys., 2020, 22,9734-9739
DOI: 10.1039/D0CP00469C, Paper
Lianfang Xie, Zheng Wang, Xuechun Xu, Yingxiang Cai
The traditional view that natural allotropes are more stable than artificially synthesized structures is broken.
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Giant optical absorption and ferroelectric polarization of BiCoO2S perovskite oxysulfide by first principles prediction

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Phys. Chem. Chem. Phys., 2020, Advance Article
DOI: 10.1039/D0CP00057D, Paper
Lijing Wei, Changliang Li, Jianxin Guo, Li Guan, Yinglong Wang, Baoting Liu
Obtaining an ideal ferroelectric photovoltaic (FE-PV) materials BiCoO2S with a giant absorption coefficient and ferroelectric polarization.
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Unveiling the atomic defects and electronic structure of Cu2.2Zn0.8SnSe4−xTex (x = 0 to 0.04) by X-ray absorption fine structure spectroscopy

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Published On ::

Phys. Chem. Chem. Phys., 2020, 22,9362-9367
DOI: 10.1039/D0CP01153C, Paper
Weifeng Huang, Yingcai Zhu, Yong Liu, Lijuan Liu, Changchun Yang, Wei Xu
CuZn anti-site defects and oxygen interstitial defects in a quaternary compound, Cu2.2Zn0.8SnSe4, are revealed by X-ray absorption fine structure spectroscopy.
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The interfacial structure and dynamics in a polymer nanocomposite containing small attractive nanoparticles: a full atomistic molecular dynamics simulation study

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Phys. Chem. Chem. Phys., 2020, Advance Article
DOI: 10.1039/D0CP00799D, Paper
Xiang-Meng Jia, Hu-Jun Qian, Zhong-Yuan Lu
We study the interfacial structure and dynamics of a polymer nanocomposite (PNC) composed of octaaminophenyl polyhedral oligomeric silsesquioxane (OAPS) and poly(2-vinylpyridine) (P2VP) by performing full atomistic molecular dynamics simulations.
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Temperature-cycle electron paramagnetic resonance

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Phys. Chem. Chem. Phys., 2020, 22,9487-9493
DOI: 10.1039/D0CP00664E, Paper
Open Access
E. Gabriele Panarelli, Peter Gast, Edgar J. J. Groenen
Temperature-cycle EPR, a novel approach to follow a chemical reaction in the cavity of an EPR spectrometer.
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CH2OO Criegee intermediate UV absorption cross-sections and kinetics of CH2OO + CH2OO and CH2OO + I as a function of pressure

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Phys. Chem. Chem. Phys., 2020, 22,9448-9459
DOI: 10.1039/D0CP00988A, Paper
Zara S. Mir, Thomas R. Lewis, Lavinia Onel, Mark A. Blitz, Paul W. Seakins, Daniel Stone
The UV absorption cross-sections of the Criegee intermediate CH2OO, and kinetics of the CH2OO self-reaction and the reaction of CH2OO with I are reported as a function of pressure at 298 K.
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N-Promoted Ru1/TiO2 single-atom catalysts for photocatalytic water splitting for hydrogen production: a density functional theory study

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Phys. Chem. Chem. Phys., 2020, Advance Article
DOI: 10.1039/D0CP00929F, Paper
Zhibo Luo, Zhijie Wang, Jia Li, Kang Yang, Gang Zhou
In our Ru1–N1/TiO2 single-atom catalyst system, isolated Ru1 atoms act as active sites for the reduction of protons, and the TiO2 support offers the photogenerated carriers, allowing for a hydrogen evolution activity comparable to that of Pd.
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Molecular origins of bulk viscosity in liquid water

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Phys. Chem. Chem. Phys., 2020, 22,9494-9502
DOI: 10.1039/D0CP01560A, Paper
Ahmad Yahya, Luoxi Tan, Stefania Perticaroli, Eugene Mamontov, Daniel Pajerowski, Joerg Neuefeind, Georg Ehlers, Jonathan D. Nickels
The shear viscous response of water is closely associated with changes in network connectivity on the sub ps timescale. The bulk viscous response is shown here to be associated with local density fluctuations and rotational motion around 1–3 ps.
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Computational insights into the strain effect on the electrocatalytic reduction of CO2 to CO on Pd surfaces

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Phys. Chem. Chem. Phys., 2020, 22,9600-9606
DOI: 10.1039/D0CP01042A, Paper
Hong Liu, Jian Liu, Bo Yang
Electroreduction of CO2 to CO was investigated using DFT and microkinetic modeling on strained Pd surfaces with adsorbate–adsorbate interactions included.
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Selective host–guest chemistry, self-assembly and conformational preferences of m-xylene macrocycles probed by ion-mobility spectrometry mass spectrometry

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Phys. Chem. Chem. Phys., 2020, 22,9290-9300
DOI: 10.1039/C9CP06938K, Paper
Benjamin A. Link, Ammon J. Sindt, Linda S. Shimizu, Thanh D. Do
Ion-mobility spectrometry mass spectrometry successfully captures selective host–guest chemistry of m-xylene macrocycles; notably, a tetrahedral, dimeric Zn complex.
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Experimental observation of nanophase segregation in aqueous salt solutions around the predicted liquid–liquid transition in water

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Phys. Chem. Chem. Phys., 2020, 22,9438-9447
DOI: 10.1039/C9CP06082K, Paper
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Paul D. Lane, Judith Reichenbach, Andrew J. Farrell, Lennart A. I. Ramakers, Katrin Adamczyk, Neil T. Hunt, Klaas Wynne
Using ultrafast spectroscopy to determine temperature-dependent structuring of water, solvation of ions and the size of phase segregated domains.
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Effects of non-halogenated solvent on the main properties of a solution-processed polymeric thin film for photovoltaic applications: a computational study

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Phys. Chem. Chem. Phys., 2020, 22,9693-9702
DOI: 10.1039/D0CP01303J, Paper
Karlisson Rodrigo de Almeida Sousa, Leandro Benatto, Luana Wouk, Lucimara Stolz Roman, Marlus Koehler
Our nano-scale simulations of polymeric films processed with different solvents reveal important details of morphological and electrical changes important for OPV applications.
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Monolayer Bi2Se3−xTex: novel two-dimensional semiconductors with excellent stability and high electron mobility

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Phys. Chem. Chem. Phys., 2020, 22,9685-9692
DOI: 10.1039/D0CP00729C, Paper
Yifan Liu, Yuanfeng Xu, Yanju Ji, Hao Zhang
The bandgaps for monolayers Bi2Se3, Bi2Se2Te and Bi2SeTe2 decrease under moderate strains ranging from −4% to 10%, and the predicted electron mobilities are high, reaching 2708 cm2 V−1 s−1 for Bi2SeTe2.
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Origin of short- and medium-range order in supercooled liquid Ge3Sb2Te6 using ab initio molecular dynamics simulations

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Phys. Chem. Chem. Phys., 2020, 22,9759-9766
DOI: 10.1039/D0CP00389A, Paper
Chong Qiao, Y. R. Guo, Songyou Wang, Yu Jia, Cai-Zhuang Wang, Kai-Ming Ho
The disordered clusters in Ge3Sb2Te6 change to ordered octahedrons by adjustment of the bond-angle relationship as the temperature decreases.
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Interaction of imidazolium-based lipids with phospholipid bilayer membranes of different complexity

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Phys. Chem. Chem. Phys., 2020, 22,9775-9788
DOI: 10.1039/D0CP00801J, Paper
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Steffen Bornemann, Marius Herzog, Lena Roling, Tiffany O. Paulisch, Dörte Brandis, Simon Kriegler, Hans-Joachim Galla, Frank Glorius, Roland Winter
Depending on the chain length and headgroup structure, alkylated imidazolium salts affect the fluidity, lateral organization and morphology of lipid vesicles to various extents.
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Internal electric fields in methanol [MeOH]2–6 clusters

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Phys. Chem. Chem. Phys., 2020, Advance Article
DOI: 10.1039/C9CP04571F, Paper
Manjusha Boda, G. Naresh Patwari
The structure and energetics of methanol clusters not only depend on O–H⋯O but also on C–H⋯O hydrogen bonds to a significant extent.
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The application of the MM/GBSA method in the binding pose prediction of FGFR inhibitors

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Phys. Chem. Chem. Phys., 2020, 22,9656-9663
DOI: 10.1039/D0CP00831A, Paper
Yu Chen, Yongxiang Zheng, Pedro Fong, Shengjun Mao, Qiantao Wang
The correct conformation had lower MM/GBSA binding free energy in longer MD simulations for each FGFR1 inhibitor.
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Cold and controlled chemical reaction dynamics

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Phys. Chem. Chem. Phys., 2020, 22,9180-9194
DOI: 10.1039/D0CP00931H, Perspective
Jutta Toscano, H. J. Lewandowski, Brianna R. Heazlewood
State-to-state chemical reaction dynamics, with complete control over the reaction parameters, offers unparalleled insight into fundamental reactivity.
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Symmetry controlled photo-selection and charge separation in butadiyne-bridged donor–bridge–acceptor compounds

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Phys. Chem. Chem. Phys., 2020, 22,9664-9676
DOI: 10.1039/D0CP01235A, Paper
Xiao Li, Jesús Valdiviezo, Susannah D. Banziger, Peng Zhang, Tong Ren, David N. Beratan, Igor V. Rubtsov
Electron transfer (ET) in donor–bridge–acceptor (DBA) compounds featuring alkyne bridges depends strongly on the torsion angle between the donor and acceptor.
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Molecular transport in ionic liquid/nanomembrane hybrids

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Phys. Chem. Chem. Phys., 2020, 22,9808-9814
DOI: 10.1039/D0CP01233E, Paper
Daniil Naberezhnyi, Petr Dementyev
Molecular transport in ultrathin membranes changes upon surface functionalization.
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Transforming micelles into mixed micelles: a promising approach to tune the catalytic performance of imidazolium-based surface active ionic liquids toward degradation of rhodamine B

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Phys. Chem. Chem. Phys., 2020, Advance Article
DOI: 10.1039/C9CP07040K, Paper
Fayaz Ahmed Butt, Parvaiz Ahmad Bhat, Sajad Ahmad Bhat, Nusrat Rashid, Mudasir Ahmad Rather, Sarwar Ahmad Pandit, Pravin P. Ingole, Ghulam Mohammad Rather, Mohsin Ahmad Bhat
Incorporating nonionic Brij56 into cationic DDMIMCl (SAIL) micelles significantly enhances catalytic performance of SAIL toward reductive degradation of rhodamine B, a potential carcinogenic dye extensively used in multiple industrial applications.
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A tetragonal phase Mn2B2 sheet: a stable room temperature ferromagnet with sizable magnetic anisotropy

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Phys. Chem. Chem. Phys., 2020, Advance Article
DOI: 10.1039/D0CP00503G, Paper
Yusuf Zuntu Abdullahi, Zeynep Demir Vatansever, Ethem Aktürk, Ümit Akıncı, Olcay Üzengi Aktürk
Exploring the magnetic properties of two-dimensional (2D) metal boride (MBene) sheets for spin-based electronics is gaining importance for developing electronic devices.
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Composition, crystallography, and oxygen vacancy ordering impacts on the oxygen ion conductivity of lanthanum strontium ferrite

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Phys. Chem. Chem. Phys., 2020, 22,9723-9733
DOI: 10.1039/D0CP00206B, Paper
Tridip Das, Jason D. Nicholas, Yue Qi
The oxygen conductivity map for LSF illustrates the impact of aliovalent doping, crystal structure, and oxygen vacancy interactions on conductivity.
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A thermodynamic view on the microsolvation of ions by rare gas: application to Li+ with argon

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Phys. Chem. Chem. Phys., 2020, Advance Article
DOI: 10.1039/D0CP01283A, Paper
M. N. Guimarães, M. M. de Almeida, J. M. C. Marques, F. V. Prudente
Parallel tempering Monte Carlo calculations on the Li+Arn microsolvation clusters have shown that the two peaks appearing in the heat capacity curve as a function of temperature correspond to the melting of the second and first solvation shells.
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Appraising spin-state energetics in transition metal complexes using double-hybrid models: accountability of SOS0-PBESCAN0-2(a) as a promising paradigm

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Phys. Chem. Chem. Phys., 2020, 22,9388-9404
DOI: 10.1039/D0CP00807A, Paper
Mojtaba Alipour, Tahereh Izadkhast
Through a comprehensive survey, reliable double-hybrid models have been validated and proposed for spin-state energetics in transition metal complexes.
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