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Heterogeneous Li coordination in solvent-in-salt electrolytes enables high Li transference numbers

Faraday Discuss., 2024, 253,343-364
DOI: 10.1039/D4FD00012A, Paper
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Anne Hockmann, Florian Ackermann, Diddo Diddens, Isidora Cekic-Laskovic, Monika Schönhoff
Unusually high Li transference numbers (t+ > 0.7) in a bisolvent-in-salt electrolyte are explained by a heterogeneous Li solvation structure, which yields two distinctly different Li species with different transport behavior.
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Overdetermination method for accurate dynamic ion correlations in highly concentrated electrolytes

Faraday Discuss., 2024, 253,100-117
DOI: 10.1039/D4FD00034J, Paper
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Tabita Pothmann, Maleen Middendorf, Christian Gerken, Pinchas Nürnberg, Monika Schönhoff, Bernhard Roling
An experimental overdetermination method and a Reverse Monte Carlo-based approach lead to strongly reduced uncertainties of transport parameters for highly concentrated electrolytes and to accurate information about ion correlations and transport limitations in batteries.
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Speciation of the proton in water-in-salt electrolytes

Faraday Discuss., 2024, 253,478-492
DOI: 10.1039/D4FD00027G, Paper
Kateryna Goloviznina, Alessandra Serva, Mathieu Salanne
In 21 m LiTFSI water-in-salt electrolyte, the proton forms species existing in bulk water (H3O+, H5O2+, etc.) as well as the HTFSI acid, known to be a superacid in water.
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Linear ether-based highly concentrated electrolytes for Li–sulfur batteries

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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New directions in experiment and theory, interfaces, and interactions: general discussion

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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Adsorption and vibrational spectroscopy of CO on the surface of MgO from periodic local coupled-cluster theory

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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Accelerated basis-set convergence of coupled-cluster excitation energies using the density-based basis-set correction method

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

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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Fast and accurate nonadiabatic molecular dynamics enabled through variational interpolation of correlated electron wavefunctions

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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CO adsorption on Pt(111) studied by periodic coupled cluster theory

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

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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DNA TV Show: Terror threat in Delhi after Rohini blast? Police tighten security ahead of Diwali

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

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

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

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

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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Meet Ayush Mhatre, 17-year-old Mumbai batter who impressed MS Dhoni, CSK ahead of IPL 2025 mega auction

Ayush has reportedly been called for CSK trials after the 5th round of the Ranji Trophy.




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

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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J-K: Gunfight underway between security forces and terrorists in Bandipora

After suspicious activity was observed, the security forces challenged the terrorists, who fired at the forces. The firing was effectively retaliated, leading to the encounter.




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

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




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Donald Trump's second term worries Elon Musk's transgender daughter, says....

Wilson on Thursday announced her plans to leave America after Donald Trump reclaimed the US presidency. She said that she doesn't see a future in the country.




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

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

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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Donald Trump marks second term victory with formation of inaugural committee for 2025

President-elect Donald Trump announced the formation of his inaugural committee which will organize and celebrate his inauguration on January 20, 2025. This follows Trump's victory in the 2024 US presidential election, securing his second term in the White House after a comeback from his loss to President Joe Biden in 2020.




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

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




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Meet woman, whose family was ashamed of her business, later her company was acquired by Mukesh Ambani, she is...

In 2016, she introduced Zivame Studios, creating an omni-channel experience and expanding Zivame's presence into tier 2 and tier 3 cities across India.




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Meet man who leads Rs 243890 crore company, lost Rs 21735 crore in one day after...

He joined the company as a management graduate and initially spent eight years in sales.




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What Elon Musk-owned Starlink requires to get licence for services in India? Union Minister Jyotiraditya Scindia says..

The minister said the satellite internet services provider is in the process of completing all the requirements and they will get a licence once they complete the process.




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Meet woman who left corporate world to start her company, daughter-in-law of Indian billioniare, runs...

She pursued an MBA at The Wharton School of the University of Pennsylvania, US. Her initial career began in pharmaceuticals at Pfizer.




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Man claims he received 0.5 gm gold coin instead of 1 gm from Blinkit on Dhanteras, know what happened next

Delhi man allegedly 'got scammed' on Blinkit, claiming that he received 0.5gm gold coin on Dhanteras instead of 1gm gold coin that he ordered.




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India's biggest hit film released in 1988, made heroine a superstar after 10 flop films, is related to SRK, earned Rs..

Tezaab, released in November 1988, was a major commercial success at the box office, becoming the highest-grossing Indian film of the year. Running in theatres for over 50 weeks, it achieved Golden Jubilee status.




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Malayalam actor Siddique gets relief in rape case, Supreme Court extends interim protection from arrest

The Supreme Court bench passed the order after senior advocate Mukul Rohatgi, appearing for Siddique, said he had a bad throat and sought some time to argue the matter.




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Yaariyan actor Himansh Kohli ties the knot with mystery girl in Delhi temple, first wedding pics out

Himansh Kohli was previously in a relationship with singer Neha Kakkar, but they parted ways in December 2018 after dating for a year.




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Arjun Kapoor has 'a long way to go' to form deep-rooted bond with step sisters Janhvi, Khushi Kapoor: 'We are still...'

Talking about his bond with Janhvi Kapoor and Khushi Kapoor, Arjun Kapoor said, "You can't build relationships on just praise. You have to be able to call each other out when needed."




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Good news for Noida, Greater Noida residents as new metro line to Jewar Airport gets...

The metro line project to Jewar Airport has been a long pending demand of the residents of Greater Noida and Noida.




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Manu Bhaker attends her alma mater's award ceremony in Delhi University, says 'people think girls from LSR are...'

Olympians Manu Bhaker, Maheshwari Chauhan, and Rhythm Sangwan, all former students of the prestigious Lady Shri Ram College, Delhi University were recently honoured by the college.




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Delhi to launch 'E-Detection' system: Here's how it will prevent polluting vehicles from entering

India to launch an e-detection system to identify old and polluting vehicles in Delhi before Diwali.




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Delhi-NCR update: Jewar Airport to run 25 domestic, three international flights on first day of operations

Noida International Airport, named Jewar Airport, is set to start commercial flight operations on April 17, 2025.




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Delhi to face water shortage amid Diwali festivities till...; check list of affected areas

Several parts of east, northeast and south Delhi and areas under the New Delhi Municipal Council will be affected, it said.




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Delhi's air quality deteriorates to 'very poor' category, likely to worsen after festival

Delhi's air quality continued to deteriorate, remaining in the "very poor" category on Diwali, with levels expected to worsen to the "severe" category due to bursting of firecrackers at night.




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Swati Maliwal pours bottle of polluted water outside Delhi CM Atishi's residence; WATCH

She also placed the bottle of polluted water just outside the gate of Chief Minister Atishi's residence.




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Critical review of fluorescence and absorbance measurements as surrogates for the molecular weight and aromaticity of dissolved organic matter

Environ. Sci.: Processes Impacts, 2024, 26,1663-1702
DOI: 10.1039/D4EM00183D, Critical Review
Open Access
Julie A. Korak, Garrett McKay
Optical surrogates are used to characterize dissolved organic matter composition like aromaticity and molecular weight. We both review the genesis of surrogate-composition relationships and critically evaluate additional supporting evidence.
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Vehicular pollution as the primary source of oxidative potential of PM2.5 in Bhubaneswar, a non-attainment city in eastern India

Environ. Sci.: Processes Impacts, 2024, 26,1716-1735
DOI: 10.1039/D4EM00150H, Paper
Subhasmita Panda, Chinmay Mallik, S. Suresh Babu, Sudhir Kumar Sharma, Tuhin Kumar Mandal, Trupti Das, R. Boopathy
Overview of major PM2.5 sources responsible for catalytic ROS production.
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Erosion of rigid plastics in turbid (sandy) water: quantitative assessment for marine environments and formation of microplastics

Environ. Sci.: Processes Impacts, 2024, 26,1847-1858
DOI: 10.1039/D4EM00122B, Paper
Ali Al-Darraji, Ibukun Oluwoye, Christopher Lagat, Shuhei Tanaka, Ahmed Barifcani
Mechanical degradation (erosion) of plastics in the marine environment has been reported in many literature studies but without quantitative information. Therefore, this study quantified the erosion of some plastics in the marine environment.
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Fungal diversity and key functional gene abundance in Iowa bioretention cells: implications for stormwater remediation potential

Environ. Sci.: Processes Impacts, 2024, 26,1796-1810
DOI: 10.1039/D4EM00275J, Paper
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Erica A. Wiener, Jessica M. Ewald, Gregory H. LeFevre
Fungal communities within bioretention cells were diverse, including taxa capable of biodegrading recalcitrant contaminants, and influenced by plant type. Fungal functional genes demonstrate bioremediation potential in stormwater infrastructure.
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Experimental assessment of low temperature plasma devices for bacterial aerosol inactivation in the air duct of HVAC systems

Environ. Sci.: Processes Impacts, 2024, 26,1836-1846
DOI: 10.1039/D4EM00158C, Paper
Yang Lv, Xiaodong Wang, Beibei Wang, Wenjie Yuan
This study evaluates the effectiveness of low temperature plasma (LTP) devices in the air duct of HVAC systems, achieving 82% bacterial aerosol inactivation under optimal conditions, advocating their use in public buildings to improve air quality.
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Microplastics are effective carriers of bisphenol A and facilitate its escape from wastewater treatment systems

Environ. Sci.: Processes Impacts, 2024, 26,1811-1820
DOI: 10.1039/D4EM00297K, Paper
Wang Li, Bo zu, Lei Li, Jian Li, Jiawen Li, Qiujie Xiang
Microplastics (MPs) pollution is a major issue in aquatic environments.
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Depletion rates of O2-naphthenic acids from oil sands process-affected water in wetland microcosms

Environ. Sci.: Processes Impacts, 2024, 26,1859-1867
DOI: 10.1039/D4EM00227J, Paper
Alexander M. Cancelli, Frank A. P. C. Gobas
Depuration in OSPW occurs by mechanisms of natural attenuation, sorption and microbial degradation, and plant-mediated uptake and biotransformation.
The content of this RSS Feed (c) The Royal Society of Chemistry




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Storms mobilize organophosphate esters, bisphenols, PFASs, and vehicle-derived contaminants to San Francisco Bay watersheds

Environ. Sci.: Processes Impacts, 2024, 26,1760-1779
DOI: 10.1039/D4EM00117F, Paper
Open Access
Katherine T. Peter, Alicia Gilbreath, Melissa Gonzalez, Zhenyu Tian, Adam Wong, Don Yee, Ezra L. Miller, Pedro M. Avellaneda, Da Chen, Andrew Patterson, Nicole Fitzgerald, Christopher P. Higgins, Edward P. Kolodziej, Rebecca Sutton
We evaluated the occurrence of 154 organic contaminants from multiple chemical/use classes in San Francisco Bay watersheds during storm events, revealing complex mixtures and high concentrations transported to receiving waters.
The content of this RSS Feed (c) The Royal Society of Chemistry