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Linear ether-based highly concentrated electrolytes for Li–sulfur batteries

By pubs.rsc.org
Published On ::

Faraday Discuss., 2024, 253,385-406
DOI: 10.1039/D4FD00024B, Paper
Toru Ishikawa, Shohei Haga, Keisuke Shigenobu, Taku Sudoh, Seiji Tsuzuki, Wataru Shinoda, Kaoru Dokko, Masayoshi Watanabe, Kazuhide Ueno
Linear ether-based electrolytes show low solubility of the sulfur species, stability towards Li metal and polysulfide nucleophiles. Li–S cells using the lightweight electrolyte demonstrated an energy density exceeding 300 W h kg−1.
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Revisiting the driving force inducing phase separation in PEG–phosphate aqueous biphasic systems

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Published On ::

Faraday Discuss., 2024, 253,181-192
DOI: 10.1039/D4FD00058G, Paper
Open Access
Sophie Bonnassieux, Raj Pandya, Dhyllan Adan Skiba, Damien Degoulange, Dorothée Petit, Peter Seem, Russel P. Cowburn, Betar M. Gallant, Alexis Grimaud
We reinvestigated the PEG/K2HPO4/H2O systems using a combination of liquid-phase nuclear magnetic resonance and high-resolution Raman spectroscopies, coupled with injection microcalorimetry.
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Tailored carbon dioxide capacity in carboxylate-based ionic liquids

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Published On ::

Faraday Discuss., 2024, 253,233-250
DOI: 10.1039/D4FD00052H, Paper
Nicolas Scaglione, Jocasta Avila, Agilio Padua, Margarida Costa Gomes
Tetraalkylphosphonium carboxylate ionic liquids absorb large quantities of carbon dioxide and are easily regenerated.
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Ion transport in polymerized ionic liquids: a comparison of polycation and polyanion systems

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Published On ::

Faraday Discuss., 2024, 253,426-440
DOI: 10.1039/D4FD00070F, Paper
Open Access
Javad Jeddi, Jukka Niskanen, Benoît H. Lessard, Joshua Sangoro
Four model 1,2,3-triazole-based polyILs with polycation or polyanion backbones, are investigated to understand the impact of mobile ion types and backbone chemical structure.
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Exploring the structure of type V deep eutectic solvents by xenon NMR spectroscopy

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Published On ::

Faraday Discuss., 2024, 253,118-128
DOI: 10.1039/D4FD00083H, Paper
Open Access
Matteo Boventi, Michele Mauri, Franca Castiglione, Roberto Simonutti
Type V deep eutectic solvents thymol : camphor, menthol : thymol and eutectic mixtures based on menthol : carboxylic acids with variable chain length, are investigated to clarify the peculiar nanostructure of these materials..
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Spiers Memorial Lecture: From cold to hot, the structure and structural dynamics of dense ionic fluids

By pubs.rsc.org
Published On ::

Faraday Discuss., 2024, 253,11-25
DOI: 10.1039/D4FD00086B, Paper
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Matthew S. Emerson, Raphael Ogbodo, Claudio J. Margulis
This article presents a perspective on what we think are key topics related to the structure and structural dynamics of ILs and to some extent high-temperature molten salts.
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Speciation and dipole reorientation dynamics of glass-forming liquid electrolytes: Li[N(SO2CF3)2] mixtures of 1,3-propane sultone or tetrahydrothiophene-1,1-dioxide

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Published On ::

Faraday Discuss., 2024, 253,42-54
DOI: 10.1039/D4FD00050A, Paper
Yasuhiro Umebayashi, Erika Otani, Hikari Watanabe, Jihae Han
Li[(CF3SO2)2N] mixtures with propane sultone or sulfolane, newly termed as glass-forming liquid electrolytes, exhibited large-size aggregate (AGG) formation via speciation and dipole reorientation. The AGGs may be crucial for the unique Li+ conduction.
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Ionic fluids at equilibrium: thermodynamics, nanostructure, phase behaviour, activity: general discussion

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Published On ::

Faraday Discuss., 2024, 253,289-313
DOI: 10.1039/D4FD90035A, Discussion
Andrew P. Abbott, Rob Atkin, Duncan W. Bruce, Paola Carbone, Giacomo Damilano, Robert A. W. Dryfe, Jean-Francois Dufrêche, Karen J. Edler, Y. K. Catherine Fung, Kateryna Goloviznina, Margarida Costa Gomes, Alexis Grimaud, Timothy S. Groves, Jennifer M. Hartley, John D. Holbrey, Christian Holm, Pierre Illien, Roland Kjellander, Alexei Kornyshev, Kevin R. J. Lovelock, Daniel M. Markiewitz, Joshua Maurer, Shurui Miao, Naoya Nishi, Beatriz Rocha de Moraes, Bernhard Roling, Benjamin Rotenberg, Joshua Sangoro, Nicolas Schaeffer, Monika Schönhoff, David J. Sconyers, John M. Slattery, Małgorzata Swadźba-Kwaśny, Adriaan van den Bruinhorst, Tom Welton
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New directions in experiment and theory, interfaces, and interactions: general discussion

By pubs.rsc.org
Published On ::

Faraday Discuss., 2024, 253,493-509
DOI: 10.1039/D4FD90037E, Discussion
Rob Atkin, Duncan W. Bruce, Robert A. W. Dryfe, Emmanuelle Dubois, Karen J. Edler, Christopher E. Elgar, Andrew Feeney, Kateryna Goloviznina, Timothy S. Groves, Benworth Hansen, John D. Holbrey, Christian Holm, Alexei Kornyshev, Claudio J. Margulis, Daniel M. Markiewitz, Richard P. Matthews, Joshua Maurer, Shurui Miao, Frederik Philippi, Elixabete Rezabal, Bernhard Roling, Benjamin Rotenberg, Joshua Sangoro, Monika Schönhoff, John M. Slattery, Małgorzata Swadźba-Kwaśny, Neave Taylor, Masayoshi Watanabe, Jake Yang
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Structure and dynamics in dense ionic fluids: general discussion

By pubs.rsc.org
Published On ::

Faraday Discuss., 2024, 253,146-180
DOI: 10.1039/D4FD90034K, Discussion
Andrew P. Abbott, Rob Atkin, Muhammad Dabai Bala, Stuart J. Brown, Duncan W. Bruce, Paola Carbone, Franca Castiglione, Margarida Costa Gomes, Jean-François Dufrêche, Karen J. Edler, Andrew Feeney, Kateryna Goloviznina, Juan Luis Gómez-Estévez, Timothy S. Groves, Benworth Hansen, Rachel Hendrikse, Christian Holm, Pierre Illien, Roland Kjellander, Alexei Kornyshev, Claudio J. Margulis, Joshua Maurer, Shurui Miao, Susan Perkin, Elixabete Rezabal, Beatriz Rocha de Moraes, Bernhard Roling, Benjamin Rotenberg, Joshua Sangoro, Nicolas Schaeffer, Monika Schönhoff, Karina Shimizu, John M. Slattery, Neave Taylor, Yasuhiro Umebayashi, Adriaan van den Bruinhorst, Masayoshi Watanabe, Fabian Zills
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Re-evaluating retrosynthesis algorithms with Syntheseus

By pubs.rsc.org
Published On ::

Faraday Discuss., 2024, Advance Article
DOI: 10.1039/D4FD00093E, Paper
Krzysztof Maziarz, Austin Tripp, Guoqing Liu, Megan Stanley, Shufang Xie, Piotr Gaiński, Philipp Seidl, Marwin H. S. Segler
Syntheseus provides reference models and search algorithms as well as metrics to evaluate and improve synthesis planning tools.
To cite this article before page numbers are assigned, use the DOI form of citation above.
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Spiers Memorial Lecture: New horizons in nanoelectrochemistry

By pubs.rsc.org
Published On ::

Faraday Discuss., 2024, Advance Article
DOI: 10.1039/D4FD00159A, Paper
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Oluwasegun Wahab, Lane A. Baker
This introductory lecture prefaces the 2024 New Horizons in Nanoelectrochemistry Faraday Discussion.
To cite this article before page numbers are assigned, use the DOI form of citation above.
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Adsorption and vibrational spectroscopy of CO on the surface of MgO from periodic local coupled-cluster theory

By pubs.rsc.org
Published On ::

Faraday Discuss., 2024, 254,628-640
DOI: 10.1039/D4FD00041B, Paper
Open Access
Hong-Zhou Ye, Timothy C. Berkelbach
Local correlation allows accurate periodic CCSD(T) calculations to be efficiently performed for molecules on realistic surfaces with large basis sets, yielding accurate adsorption energies and vibrational frequencies.
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Gaussian processes for finite size extrapolation of many-body simulations

By pubs.rsc.org
Published On ::

Faraday Discuss., 2024, 254,500-528
DOI: 10.1039/D4FD00051J, Paper
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Edgar Josué Landinez Borda, Kenneth O. Berard, Annette Lopez, Brenda Rubenstein
We employ Gaussian processes to more accurately and efficiently extrapolate many-body simulations to their thermodynamic limit.
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Accelerated basis-set convergence of coupled-cluster excitation energies using the density-based basis-set correction method

By pubs.rsc.org
Published On ::

Faraday Discuss., 2024, 254,315-331
DOI: 10.1039/D4FD00033A, Paper
Diata Traore, Julien Toulouse, Emmanuel Giner
We present the first application to real molecular systems of the recently proposed linear-response theory for the density-based basis-set correction method [J. Chem. Phys., 158, 234107 (2023)].
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Rapidly convergent quantum Monte Carlo using a Chebyshev projector

By pubs.rsc.org
Published On ::

Faraday Discuss., 2024, 254,429-450
DOI: 10.1039/D4FD00035H, Paper
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Zijun Zhao, Maria-Andreea Filip, Alex J. W. Thom
We present a series of algorithmic changes that can be used to accelerate the MR-CCMC algorithm in particular and QMC algorithms in general.
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Fast and accurate nonadiabatic molecular dynamics enabled through variational interpolation of correlated electron wavefunctions

By pubs.rsc.org
Published On ::

Faraday Discuss., 2024, 254,542-569
DOI: 10.1039/D4FD00062E, Paper
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Kemal Atalar, Yannic Rath, Rachel Crespo-Otero, George H. Booth
Efficient multi-state interpolation of many-body wavefunctions enables rigorous nonadiabatic molecular dynamics with analytical forces and nonadiabatic coupling vectors.
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Spiers Memorial Lecture: Quantum chemistry, classical heuristics, and quantum advantage

By pubs.rsc.org
Published On ::

Faraday Discuss., 2024, 254,11-52
DOI: 10.1039/D4FD00141A, Paper
Open Access
Garnet Kin-Lic Chan
We describe the problems of quantum chemistry, the intuition behind classical heuristic methods used to solve them, a conjectured form of the classical complexity of quantum chemistry problems, and the subsequent opportunities for quantum advantage.
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Tiled unitary product states for strongly correlated Hamiltonians

By pubs.rsc.org
Published On ::

Faraday Discuss., 2024, 254,157-169
DOI: 10.1039/D4FD00064A, Paper
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Hugh G. A. Burton
Numerical results demonstrate that highly accurate energies can be achieved with a compact quantum-compatible ansatz for both weak and strong correlation in the Hubbard model, and the repulsive pairing Hamiltonian.
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Restoring translational symmetry in periodic all-orbital dynamical mean-field theory simulations

By pubs.rsc.org
Published On ::

Faraday Discuss., 2024, 254,641-652
DOI: 10.1039/D4FD00068D, Paper
Open Access
Jiachen Li, Tianyu Zhu
The use of overlapping atom-centered impurity fragments in recently-developed ab initio all-orbital DMFT, where all local orbitals within the impurity are treated with high-level quantum chemistry impurity solvers, is investigated.
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CO adsorption on Pt(111) studied by periodic coupled cluster theory

By pubs.rsc.org
Published On ::

Faraday Discuss., 2024, 254,586-597
DOI: 10.1039/D4FD00085D, Paper
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Johanna P. Carbone, Andreas Irmler, Alejandro Gallo, Tobias Schäfer, William Z. Van Benschoten, James J. Shepherd, Andreas Grüneis
Application of periodic coupled-cluster theory for CO adsorption energies on the Pt(111) surface. The adsorption energy at the top site is mainly electrostatic, while at the fcc site it is correlation-based. This difference might account for the challenges DFT faces with the CO puzzle.
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Multi-reference coupled cluster theory using the normal ordered exponential ansatz

By pubs.rsc.org
Published On ::

Faraday Discuss., 2024, 254,170-190
DOI: 10.1039/D4FD00044G, Paper
Alexander D. Gunasekera, Nicholas Lee, David P. Tew
We examine Lindgren's normal-ordered exponential ansatz to correlate specific spin states using spin-free excitation operators, with the aid of automatic equation generation software.
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Stochastic and low-scaling techniques/extended systems: general discussion

By pubs.rsc.org
Published On ::

Faraday Discuss., 2024, 254,570-585
DOI: 10.1039/D4FD90043J, Discussion
Ali Alavi, Kemal Atalar, Timothy C. Berkelbach, George H. Booth, Ji Chen, Don Danilov, Werner Dobrautz, Francesco A. Evangelista, Gaurav Harsha, Venkat Kapil, Ke Liao, Pierre-François Loos, Krishna Reddy Nandipati, Felix Plasser, Andrew W. Prentice, Markus Reiher, Brenda Rubenstein, Benjamin Xu Shi, Alex J. W. Thom, Zikuan Wang, Carlos Mejuto-Zaera, Dominika Zgid, Martijn A. Zwijnenburg
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Correlation in extended systems: general discussion

By pubs.rsc.org
Published On ::

Faraday Discuss., 2024, 254,682-707
DOI: 10.1039/D4FD90044H, Discussion
Ali Alavi, Kemal Atalar, Timothy C. Berkelbach, George H. Booth, Garnet Kin-Lic Chan, Francesco A. Evangelista, Tamar Goldzak, Andreas Grüneis, Gaurav Harsha, Venkat Kapil, Peter Knowles, Marie-Bernadette Lepetit, Julia Liebert, Arman Nejad, Verena A. Neufeld, Trinidad Novoa, Katarzyna Pernal, Felix Plasser, Umatur Rehman, Benjamin X. Shi, David P. Tew, Zikuan Wang, Carlos Mejuto-Zaera, Dominika Zgid, Andrew Zhu, Tianyu Zhu, Martijn A. Zwijnenburg
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DNA TV Show: Terror threat in Delhi after Rohini blast? Police tighten security ahead of Diwali

By www.dnaindia.com
Published On :: Mon, 21 Oct 2024 18:23:38 GMT

Many revelations are being made in the investigation of this bomb blast. The connection of the blasts is also being linked to Khalistan.


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DNA TV Show: What is BRICS currency? Is it possible to introduce it today?

By www.dnaindia.com
Published On :: Tue, 22 Oct 2024 18:07:15 GMT

There is a discussion about introducing BRICS currency so that trade between BRICS countries becomes easy.


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DNA TV Show: Congress not to contest UP by-polls, lends 'unconditionally' support to SP

By www.dnaindia.com
Published On :: Thu, 24 Oct 2024 18:16:51 GMT

Samajwadi Party has announced its candidates for all nine seats for the November 13 Uttar Pradesh Assembly bypolls.


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DNA TV Show: Baba Bageshwar calls for Hindu unity on Social Media

By www.dnaindia.com
Published On :: Sat, 26 Oct 2024 17:31:00 GMT

Baba Bageshwar's message asks for a similar expression in the digital world by adding "Hindu" to social media names.


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DNA TV Show: Lok Sabha MP Pappu Yadav claims threat by Lawrence Bishnoi, seeks protection from MHA

By www.dnaindia.com
Published On :: Mon, 28 Oct 2024 18:28:28 GMT

It is claimed that MP Pappu Yadav has been threatened by not one but two gangsters and both have claimed to be associated with Lawrence Bishnoi.


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DNA TV Show: Why RBI increasing gold reserves amid record high price of yellow metal

By www.dnaindia.com
Published On :: Wed, 30 Oct 2024 17:50:32 GMT

By the end of September, the RBI had a total of 855 tonnes of gold, of which 510.5 tonnes were kept safe within India.


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DNA TV Show: Public calls out celebrities' hypocrisy on Diwali pollution

By www.dnaindia.com
Published On :: Fri, 01 Nov 2024 17:26:00 GMT

Many well-known figures have taken to their platforms to condemn fireworks, emphasizing the harmful effects on air quality and the anxiety caused to pets and wildlife.


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DNA TV Show: Why Election Commission changed Assembly by-elections' dates

By www.dnaindia.com
Published On :: Mon, 04 Nov 2024 18:12:00 GMT

SP chief Akhilesh Yadav alleged the postponement was an old trick of the BJP to avoid losing elections.


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DNA TV Show: How US Presidential election results may impact the world

By www.dnaindia.com
Published On :: Tue, 05 Nov 2024 18:24:00 GMT

The campaigns of both Harris and former President Donald Trump are fighting for every vote.


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How Biden's Lame-Duck Period Could Influence Policy Decisions After Choosing Not to Run in 2024

By www.dnaindia.com
Published On :: Thu, 07 Nov 2024 14:57:50 GMT

Joe Biden no longer needs to be concerned about how his actions may affect Kamala Harris's chances, as she is no longer in the race.


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DNA TV Show: Why Pakistan worried about a Donald Trump presidency

By www.dnaindia.com
Published On :: Thu, 07 Nov 2024 17:56:34 GMT

Donald Trump won this time both in terms of popular votes and electoral college votes.


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DNA TV Show: Why thousands of aspirants protested against UPPSC in Prayagraj

By www.dnaindia.com
Published On :: Mon, 11 Nov 2024 18:03:00 GMT

For the first time, the UPPSC has scheduled UP PCS and RO/ARO examinations in two days.


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Sanju Samson Birthday: Unique record held by Kerala cricketer in T20I that even MS Dhoni couldn't attain

By www.dnaindia.com
Published On :: Mon, 11 Nov 2024 05:56:00 GMT

Samson's journey has not been easy. New T20 captain Suryakumar Yadav and head coach Gautam Gambhir gave him confidence after a disappointing tour of Sri Lanka earlier this year when he struggled with form


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Nelson of all Nelsons in Cricket: Remembering South Africa 11/11, when they needed 111 runs at 11:11 am on 11/11/11

By www.dnaindia.com
Published On :: Mon, 11 Nov 2024 08:09:00 GMT

Umpire Ian Gould humorously suggested that players and fans stand on one leg for a minute to honour what has been dubbed "the Nelson of all Nelsons"


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IPL 2025: CSK CEO breaks silence on rumours linking Rishabh Pant with Chennai Super Kings, says 'We discussed...'

By www.dnaindia.com
Published On :: Mon, 11 Nov 2024 08:26:00 GMT

Viswanathan said we had discussions with Ruturaj Gaikwad, MS Dhoni, and coach Stephen Fleming


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IND vs SA: Varun Chakravarthy takes 5-wicket-haul but enters THIS unwanted record in 2nd T20I

By www.dnaindia.com
Published On :: Mon, 11 Nov 2024 13:49:00 GMT

South Africa on Sunday secured a three-wicket win against India in the second T20I to level the series 1-1.


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KL Rahul breaks silence on LSG exit in IPL, says, 'I wanted to go...'

By www.dnaindia.com
Published On :: Mon, 11 Nov 2024 14:20:00 GMT

Rahul made 1410 runs, making him the team's leading run-getter in three seasons, before not being retained by the Lucknow Super Giants ahead of the 2025 season.


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Champions Trophy: PCB to seek clarity from ICC after BCCI refuses to send Indian team to Pakistan

By www.dnaindia.com
Published On :: Mon, 11 Nov 2024 15:15:00 GMT

The PCB was told by the ICC that BCCI won't send its team to Pakistan after the decision was communicated to the world governing body.


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Rashid Khan narrowly escapes serious head injury during AFG vs BAN, WATCH viral video

By www.dnaindia.com
Published On :: Mon, 11 Nov 2024 17:48:00 GMT

The incident involving Rashid Khan and Rahmanullah Gurbaz occurred during the third ODI between Afghanistan and Bangladesh at Sharjah Cricket Stadium on Monday, November 11.


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'He will play his last game in...': CSK CEO provides massive update on MS Dhoni's IPL future

By www.dnaindia.com
Published On :: Tue, 12 Nov 2024 00:44:59 GMT

Dhoni is all set to play his 18th season of the marquee tournament after being retained by his franchise under the 'uncapped player category.'


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Pakistan Cricket looking to take BIG step on Champions Trophy issue, planning to...

By www.dnaindia.com
Published On :: Tue, 12 Nov 2024 09:03:00 GMT

India's refusal has led to growing speculation that the PCB may advise the Pakistani government to...


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Mohammed Shami to return to competitive cricket; star pacer set to play for...

By www.dnaindia.com
Published On :: Tue, 12 Nov 2024 10:11:00 GMT

Mohammed Shami set to return to competitive cricket after a hiatus of nearly a year through Bengal's Ranji Trophy match against Madhya Pradesh in Indore from Wednesday, announced Cricket Association of Bengal.


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