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Tailored carbon dioxide capacity in carboxylate-based ionic liquids

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.
The content of this RSS Feed (c) The Royal Society of Chemistry




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Ion transport in polymerized ionic liquids: a comparison of polycation and polyanion systems

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.
The content of this RSS Feed (c) The Royal Society of Chemistry




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Chemical models for dense solutions

Faraday Discuss., 2024, 253,79-99
DOI: 10.1039/D4FD00084F, Paper
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
J.-F. Dufrêche, B. Siboulet, M. Duvail
Here we examine the question of the chemical models widely used to describe dense solutions, particularly ionic solutions.
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Exploring the structure of type V deep eutectic solvents by xenon NMR spectroscopy

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

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

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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Concluding remarks: Dense ionic fluids: because sometimes, more is more

Faraday Discuss., 2024, 253,510-523
DOI: 10.1039/D4FD00150H, Paper
Rob Atkin
A DIF is a electrolyte where the ion–ion distance is smaller than the Bjerrum length, causing strong electrostatic coupling in correlated domains. Ionic domains may be interspersed with non-polar or immiscible regions.
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Ionic fluids at equilibrium: thermodynamics, nanostructure, phase behaviour, activity: general discussion

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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Ionic fluids out of equilibrium: electrodeposition, dissolution, electron transfer, driving forces: general discussion

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

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
The content of this RSS Feed (c) The Royal Society of Chemistry




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Nafion coated nanopore electrode for improving electrochemical aptamer-based biosensing

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.
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

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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Challenges with relativistic GW calculations in solids and molecules

Faraday Discuss., 2024, 254,216-238
DOI: 10.1039/D4FD00043A, Paper
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Gaurav Harsha, Vibin Abraham, Dominika Zgid
Accurate electronic-structure calculations for molecules and solids with heavy elements require an interplay of electronic correlations and relativistic effects. However, this tedious task poses problems for the existing quantum chemistry machinery.
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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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Spiers Memorial Lecture: Quantum chemistry, classical heuristics, and quantum advantage

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

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

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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Stochastic and low-scaling techniques/extended systems: general discussion

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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Stochastic and low-scaling techniques: general discussion

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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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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BRICS Summit Prelude: India and China move to defuse border tensions

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?

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




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Need for a nuanced approach and realistic expectations from BRICS+

PM Modi met with Chinese President Xi Jinping on the sidelines of the BRICS+ Summit. This was the first meeting between Modi and Xi after the military standoff between both countries in Galwan in 2020 (the previous one being in Mahabalipuram in 2019).




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

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

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

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

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...

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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Justice Sanjiv Khanna takes oath as 51st Chief Justice of India

The outgoing CJI, Dhananjay Yashwant Chandrachud, retired on Sunday, making way for Justice Khanna, who will serve a six-month tenure as the Chief Justice.




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Chennai Rains: IMD issues yellow alert, predicts showers in Tamil Nadu, Puducherry and Andhra Pradesh

A low-pressure area is anticipated to form over the southwest Bay of Bengal within the next 24 hours, potentially leading to isolated heavy rainfall in Tamil Nadu from November 11 to 17




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India's retail inflation rises to 6.21% in October amid higher food prices, breaches RBI's upper tolerance level

The consumer price index-based inflation was 4.87 per cent in October 2023.




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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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How Trump's 'America First' policy opens doors for India's regional power

Trump's focus on 'America First' and domestic issues could make the US more isolated from other countries.




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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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Donald Trump plans to pick Marco Rubio as US Secretary of State: Report

Following his win over Democratic candidate and US Vice President Kamala Harris, Trump is moving to fill out his foreign policy and national security team ahead of his formal inauguration in January 2025.




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Maruti Suzuki launches new Dzire: Check price, features of Tata Tiago, Honda Amaze rival

The new Dzire will be available in three new colour options - Alluring Blue, Gallant Red, Nutmeg Brown, in addition to Arctic White, Splendid Silver, Bluish Black and Magma Grey colour options that are on offer.




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Meet woman, who left Ratan Tata's company, cracked ISRO, BARC, MPPSC and UPSC exams, now an IAS officer, she is...

Surabhi Gautam's success story is a testament to her relentless pursuit of excellence and the power of self-belief, showing that even the biggest obstacles can be overcome with perseverance and dedication.




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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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Stock prices vs company valuation: Is your stock worth it?

The stock market plays an important role in the financial system. Millions of Indians invest in the stock market every year, hoping to earn good returns on their investments. However, investing in stocks can be tricky, as stock prices do not always reflect the true value or worth of a company.




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Key Differences Between the Indian Stock Market and Global Indices

The world of stock markets has different characteristics in each country, shaped by the underlying economy, regulations, and also investor behaviour.




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Meet richest Indian in Canada who has Rs 17430 crore net worth, no match for Mukesh Ambani, Gautam Adani, he owns...

Meet the wealthiest Indian in Canada amassing a USD 2.1 billion net worth through his business and investment expertise.