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Advanced algorithm for step detection in single-entity electrochemistry: a comparative study of wavelet transforms and convolutional neural networks

By pubs.rsc.org
Published On ::

Faraday Discuss., 2024, Advance Article
DOI: 10.1039/D4FD00130C, Paper
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Ziwen Zhao, Arunava Naha, Nikolaos Kostopoulos, Alina Sekretareva
In this study, two approaches for step detection in single-entity electrochemistry data are developed and compared: discrete wavelet transforms and convolutional neural networks.
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Delivery of carbon dioxide to an electrode surface using a nanopipette

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Published On ::

Faraday Discuss., 2024, Advance Article
DOI: 10.1039/D4FD00124A, Paper
Jaimy Monteiro, Harry Dunne, Kim McKelvey
A new scanning probe approach for the delivery of a gas-phase reactant to the surface of an electrocatalyst through a self-replenishing bubble located at the end of a scanning probe has been developed.
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Unraveling Aqueous Alcohol Freezing : new theoretical tools from graph theory to extract molecular processes in MD simulations

By pubs.rsc.org
Published On ::

Faraday Discuss., 2024, Accepted Manuscript
DOI: 10.1039/D4FD00165F, Paper
Rawan AbouHaidar, Sana Bougueroua, Denis DUFLOT, Marie-Pierre Gaigeot, Barbara E Wyslouzil, Celine Toubin
Ice clouds in the upper troposphere are crucial for regulating Earth’s climate by affecting stratospheric humidity and the global radiative balance. A key aspect of cloud formation is heterogeneous ice...
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Overcoming passivation through improved mass transport in dense ionic fluids

By pubs.rsc.org
Published On ::

Faraday Discuss., 2024, 253,329-342
DOI: 10.1039/D4FD00030G, Paper
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Evangelia Daskalopoulou, Philip Hunt, Christopher E. Elgar, Minjun Yang, Andrew P. Abbott, Jennifer M. Hartley
Formation of metal passivation layers during electrochemical dissolution is prevented by the use of ultrasound. Migration becomes the main method of mass transport across the electrical double layer.
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Cationic micelles in deep eutectic solvents: effects of solvent composition

By pubs.rsc.org
Published On ::

Faraday Discuss., 2024, 253,26-41
DOI: 10.1039/D4FD00045E, Paper
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Iva Manasi, Stephen M. King, Karen J. Edler
The size of cationic micelles in a pTSA based deep eutectic solvent can be tuned by changing the solvent composition, which alters the surfactant–solvent interactions.
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Revisiting the driving force inducing phase separation in PEG–phosphate aqueous biphasic systems

By pubs.rsc.org
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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Ionic fluids at equilibrium: thermodynamics, nanostructure, phase behaviour, activity: general discussion

By pubs.rsc.org
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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Ionic fluids out of equilibrium: electrodeposition, dissolution, electron transfer, driving forces: general discussion

By pubs.rsc.org
Published On ::

Faraday Discuss., 2024, 253,407-425
DOI: 10.1039/D4FD90036G, Discussion
Andrew P. Abbott, Rob Atkin, Margarida Costa Gomes, Jean-François Dufrêche, Christopher E. Elgar, Y. K. Catherine Fung, Kateryna Goloviznina, Alexis Grimaud, Benworth Hansen, Jennifer M. Hartley, Christian Holm, Alexei Kornyshev, Kevin R. J. Lovelock, Daniel M. Markiewitz, Joshua Maurer, Shurui Miao, Susan Perkin, Frederik Philippi, Bernhard Roling, Nicolas Schaeffer, Monika Schönhoff, David J. Sconyers, Neave Taylor, Kazuhide Ueno, Adriaan van den Bruinhorst, Masayoshi Watanabe, Yuki Yamada
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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.
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Nafion coated nanopore electrode for improving electrochemical aptamer-based biosensing

By pubs.rsc.org
Published On ::

Faraday Discuss., 2024, Advance Article
DOI: 10.1039/D4FD00144C, Paper
Open Access
Grayson F. Huldin, Junming Huang, Julius Reitemeier, Kaiyu X. Fu
Nafion blocks the aptamer's active sites from planar gold, while the aptamer retains its redox activity from nanoporous gold.
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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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Classification and quantitative characterisation of the excited states of π-conjugated diradicals

By pubs.rsc.org
Published On ::

Faraday Discuss., 2024, 254,107-129
DOI: 10.1039/D4FD00055B, Paper
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Lujo Matasović, Hugo Bronstein, Richard H. Friend, Felix Plasser
A detailed classification scheme for the excited states of diradicals is presented highlighting the connections between the states of closed-shell and open-shell molecules.
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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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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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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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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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Novel perturbative and variational methods for stronger correlations: general discussion

By pubs.rsc.org
Published On ::

Faraday Discuss., 2024, 254,191-215
DOI: 10.1039/D4FD90041C, Discussion
Vibin Abraham, Kemal Atalar, Kenneth O. Berard, George H. Booth, Hugh G. A. Burton, Garnet K.-L. Chan, Francesco A. Evangelista, Maria-Andreea Filip, Emmanuel Giner, Alexander Gunasekera, Peter J. Knowles, Marie-Bernadette Lepetit, Ke Liao, Pierre-François Loos, Erika Magnusson, Nicholas J. Mayhall, Carlos Mejuto-Zaera, Frank Neese, Verena A. Neufeld, Pinkie Ntola, Felix Plasser, Visagan Ravindran, Christian Schilling, Gustavo Scuseria, James Shee, Benjamin X. Shi, David P. Tew, Alex J. W. Thom, Zikuan Wang, Dominika Zgid
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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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Stochastic and low-scaling techniques: general discussion

By pubs.rsc.org
Published On ::

Faraday Discuss., 2024, 254,451-499
DOI: 10.1039/D4FD90042A, Discussion
Ali Alavi, Marcus Allen, Kemal Atalar, Timothy C. Berkelbach, George H. Booth, Hugh G. A. Burton, Garnet Kin-Lic Chan, Luca Craciunescu, Don Danilov, Werner Dobrautz, Francesco A. Evangelista, Maria-Andreea Filip, Emmanuel Giner, Gabriel Greene-Diniz, Andreas Grüneis, Yang Guo, Gaurav Harsha, Basil Ibrahim, Venkat Kapil, Daniel Kats, Peter J. Knowles, Marie-Bernadette Lepetit, Ke Liao, Giovanni Li Manni, Pierre-François Loos, Erika Magnusson, Antoine Marie, Carlos Mejuto-Zaera, Frank Neese, Arman Nejad, Verena A. Neufeld, Katarzyna Pernal, Felix Plasser, Andrew W. Prentice, Visagan Ravindran, Umatur Rehman, Markus Reiher, Christian Schilling, Gustavo Scuseria, James Shee, Benjamin X. Shi, Kalman Szenes, David P. Tew, Alex J. W. Thom, Zikuan Wang, Dominika Zgid, Andrew Zhu, Martijn A. Zwijnenburg
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BRICS Summit Prelude: India and China move to defuse border tensions

By www.dnaindia.com
Published On :: Tue, 22 Oct 2024 05:46:00 GMT

India and China share a disputed border that stretches 3,440 km (2,100 miles) and remains poorly defined. Natural features, such as rivers, lakes and snow-covered areas, cause the border to shift at times, bringing soldiers from both sides into direct contact and increasing the chance of conflict.


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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: 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: 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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DNA TV Show: How did Donald Trump win US elections despite his several controversies?

By www.dnaindia.com
Published On :: Wed, 06 Nov 2024 18:07:16 GMT

This is the first time in the history of the US since 1892 that someone has won the election again after a gap of four years.


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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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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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6,6,6,6,6,4,4,4,4,4: Shubman Gill's MASSIVE 268 runs in Ranji against...

By www.dnaindia.com
Published On :: Mon, 11 Nov 2024 09:41:00 GMT

All eyes will be on Gill as he prepares for the upcoming Border-Gavaskar Trophy series against Australia, beginning November 22


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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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'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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Afghanistan Star Rahmanullah Gurbaz breaks Virat Kohli, Sachin Tendulkar's record, achieves THIS massive feat

By www.dnaindia.com
Published On :: Tue, 12 Nov 2024 05:42:00 GMT

This remarkable achievement came during a thrilling match against Bangladesh in Sharjah


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Border-Gavaskar Trophy: Virat Kohli features on Aussie newspapers' front page, headlines in Hindi, Punjabi go viral

By www.dnaindia.com
Published On :: Tue, 12 Nov 2024 10:48:00 GMT

The much anticipated Border-Gavaskar series between India and Australia will begin on November 22, with the first Test at Perth.


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Delhi continues to choke amid rising air pollution, AQI breaches 350...

By www.dnaindia.com
Published On :: Mon, 11 Nov 2024 03:17:00 GMT

At least a dozen stations recorded an Air Quality Index (AQI) of over 350, falling in the 'very poor' air category.


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Sustainability Takes Center Stage in US Manufacturing with Leader Viralsinh Solanki at the Forefront

By www.dnaindia.com
Published On :: Mon, 11 Nov 2024 13:06:36 GMT

Viralsinh, a visionary software developer and manufacturing expert, has introduced state-of-the-art technologies such as the manufacturing execution system (MES).


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After returning as President, what will happen to cases against Donald Trump? Know here

By www.dnaindia.com
Published On :: Thu, 07 Nov 2024 07:47:00 GMT

Trump's electoral victory has fundamentally remade the political landscape and has sent the legal world into uncharted territory


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US President-elect Donald Trump appoints Susan Wiles as White House chief of staff, first woman to hold position

By www.dnaindia.com
Published On :: Fri, 08 Nov 2024 02:54:00 GMT

Wiles was the campaign manager for Trump's highly successful 2024 Campaign for President.


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Meet Susie Wiles, Donald Trump's new White House Chief of Staff, creates history by becoming 1st woman to hold post

By www.dnaindia.com
Published On :: Fri, 08 Nov 2024 03:09:00 GMT

After briefly managing Utah Gov. Jon Huntsman's 2012 presidential campaign, she ran Trump's 2016 effort in Florida, when his win in the state helped him clinch the White House. She has a history with Ron DeSantis.


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President Joe Biden reacts to Trump's victory, assures 'peaceful transfer of power', appeals Democratic supporters to..

By www.dnaindia.com
Published On :: Fri, 08 Nov 2024 03:53:00 GMT

Donald Trump, who lost the 2020 elections to President Biden, pulled off an incredible comeback, wresting 295 electoral college votes against Harris' 226 in a fierce contest that almost left the Americans with two world views.


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'Echo dark moments in history': US President Biden condemns 'antisemitic' attacks on Israeli soccer fans in Amsterdam

By www.dnaindia.com
Published On :: Sat, 09 Nov 2024 01:50:00 GMT

Joe Biden's statement comes a day after Israeli soccer fans were assaulted by young people in hit-and-run scooter attacks. Dutch authorities said the incident was likely a result of calls on social media to attack Jewish people.


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Pakistan: 20 killed, 46 injured in explosion at Quetta railway station in Balochistan

By www.dnaindia.com
Published On :: Sat, 09 Nov 2024 06:04:00 GMT

At least 20 people were killed, and 46 others were injured after an explosion occurred at the Quetta Railway Station in Pakistan's Balochistan on Saturday, i.e., November 9.


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Calculated Risk: Exploring Iran's motives behind alleged Donald Trump assassination plot

By www.dnaindia.com
Published On :: Sat, 09 Nov 2024 12:50:00 GMT

FBI Director Christopher Wray stated on Friday that the charges revealed Iran's ongoing bold attempts to go after US citizens.


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Can Kamala Harris still become US President after losing election to Donald Trump? Know how it's possible

By www.dnaindia.com
Published On :: Tue, 12 Nov 2024 09:58:00 GMT

Some Democrats urge President Biden to step down so Kamala Harris despite losing to Trump to become the first...


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