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Gaussian processes for finite size extrapolation of many-body simulations

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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Rapidly convergent quantum Monte Carlo using a Chebyshev projector

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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Tiled unitary product states for strongly correlated Hamiltonians

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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Preface

Faraday Discuss., 2024, 254,9-10
DOI: 10.1039/D4FD90033B, Editorial
George H. Booth, Ali Alavi
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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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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: Lok Sabha MP Pappu Yadav claims threat by Lawrence Bishnoi, seeks protection from MHA

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 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: How US Presidential election results may impact the world

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




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

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

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




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IND vs AUS: Gautam Gambhir confirms Jasprit Bumrah as India captain if Rohit Sharma misses Perth Test

The opening match is scheduled to begin on November 22 in Perth.




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

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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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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Big blow to former JD(S) MP Prajwal Revanna as SC denies bail in rape case

On May 31, he was arrested from Bengaluru airport by CID's SIT on his return from Germany where he remained for 35 days after hundreds of explicit videos surfaced allegedly featuring him with multiple women. He lost the Lok Sabha election by over 40,000 votes.




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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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Vadodara IOCL refinery fire: Death toll rises to 2; probe underway

Two persons -- Dhimant Makwana and Shailesh Makwana -- died in the fire. An IOCL official received injuries and was undergoing treatment at a private hospital, Jawahar Nagar police station inspector AB Mori said.




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

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




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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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Won't have sex: US women vow to say no to sex and marriage as part of 4B protest, know what it is and why

American women are joining the 4B movement to protest rejecting sex, relationships, and childbirth as a form of resistance against...




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Amid threats of violent protests, Brampton Triveni temple cancels event

The authorities appologised to the community members, stating, "We apologize to all community members who were depending on the event. We are deeply saddened that Canadians now feel unsafe coming to Hindu Temples in Canada."




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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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Mumbai: Rs 58000 crore plan approved to cut travel time across city; check details

The MMRDA has unveiled a Rs 58,000 crore plan to create a network of ring roads around Mumbai, aiming to reduce congestion and improve travel efficiency over the next five years.




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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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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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India's highest paid actor charges Rs 300 crore for a film; more than Vijay, Shah Rukh, Prabhas, Rajini, Ranbir, Salman

Allu Arjun has become India's highest paid actor with the whopping fees of Rs 300 crore for Pushpa 2: The Rule.




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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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Meet Dr Priti Challa, Kangana Ranaut film director Krish Jagarlamudi's second wife, she leads...

The 47-year-old is one of the most renowned gynaecologists and obstetricians in Hyderabad.




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Yash's Toxic in trouble? FIR filed against producers of KGF star's upcoming actioner for illegal...

Yash's upcoming film Toxic has landed in trouble over the alleged axing of trees on forest land in Bengaluru. Read on to know more details about the same.




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Bigg Boss 18: Karan Veer Mehra gets jealous, proposes to Chum Darang indirectly, actress says 'yeh sunke hum...'

Did Karan Veer Mehra confess his feelings to Chum Darang? Here's how the actress reacted.




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Delhi-NCR weather update: IMD predicts light rain for next four days, minimum temperature to be...

Following intermittent rains, Delhi-NCR has been witnessing heat and humidity for the past few days.




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AAP Supremo Arvind Kejriwal to relocate to party's RS MP Ashok Mittal's residence in Delhi

Aam Aadmi Party (AAP) Supremo Arvind Kejriwal will relocate to a bungalow at 5, Ferozshah Road, Delhi, which is currently allotted to the party's Rajya Sabha MP Ashok Mittal, the party has conformed.




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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 school blast: NIA, NSG join probe; CM Atishi lashes out at centre, says 'situation like Mumbai's underworld era..'

A team of National Investigation Agency (NIA), as well as personnel from the National Disaster Relief Force on Sunday arrived at the site of explosion outside the CRPF school in Prashant Vihar, in Rohini area of national capital, which was rocked by a loud explosion early this morning.




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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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Emerging investigator series: in-depth chemical profiling of tire and artificial turf crumb rubber: aging, transformation products, and transport pathways

Environ. Sci.: Processes Impacts, 2024, 26,1703-1715
DOI: 10.1039/D4EM00326H, Paper
Open Access
Madison H. McMinn, Ximin Hu, Katherine Poisson, Phillip Berger, Paola Pimentel, Xinwen Zhang, Pranali Ashara, Ella L. Greenfield, Jessica Eig, Zhenyu Tian
Chemical profiling of artificial turf crumb rubber reveals time-based trends in transformation products and transport pathways.
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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.
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Assessment of occurrence, source appointment, and ecological risks of pharmaceuticals and personal care products in the water–sediment interface of Qiantang River in the Hangzhou region

Environ. Sci.: Processes Impacts, 2024, 26,1887-1897
DOI: 10.1039/D4EM00355A, Paper
Yang Wan, Ziming Wang, Kaiping Xu, Wei Wang, Pengcheng Yao, Aiju You
TCS exhibited the highest concentration across different phases and seasons in QTR, and TCS posed high risks in surface water and low risks in sediment across all sampling sites.
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Pollution characteristics and risk assessment of endocrine-disrupting chemicals in surface water of national (freshwater) aquatic germplasm resource reserves in Guangdong Province

Environ. Sci.: Processes Impacts, 2024, 26,1898-1911
DOI: 10.1039/D4EM00425F, Paper
Tao Zhou, Jie Li, Weizhen Zhang, Yanyi Zeng, Yuan Gao, Haiyan Li, Wanling Yang, Yongzhan Mai, Qianfu Liu, Caiqin Hu, Chao Wang
EE2, E1, BPA, NP, and E2 were identified as high-risk substances based on comprehensive ecological risk evaluation and fish are the most sensitive organisms.
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Critical insights into data curation and label noise for accurate prediction of aerobic biodegradability of organic chemicals

Environ. Sci.: Processes Impacts, 2024, 26,1780-1795
DOI: 10.1039/D4EM00431K, Paper
Open Access
Paulina Körner, Juliane Glüge, Stefan Glüge, Martin Scheringer
The newly developed classifier has a balanced accuracy of 94.2%, better than any other classification model for aerobic biodegradability so far. During the model development, some data points needed to be excluded due to a very high variance.
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Assessment of extracellular polymeric substances production and antioxidant defences in periphytic communities exposed to effluent contaminants

Environ. Sci.: Processes Impacts, 2024, Advance Article
DOI: 10.1039/D4EM00446A, Paper
Carlos Silva, Etelvina Figueira, Diana Matos, Carina Sá, Tânia Vidal, Fernando José Mendes Gonçalves, Nelson Abrantes, Joana Luísa Pereira
Periphyton is frequently used in the evaluation of the ecological status of aquatic ecosystems using diatoms as a proxy.
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Assessment of the cytotoxicity micro- and nano-plastic on human intestinal Caco-2 cells and the protective effects of catechin

Environ. Sci.: Processes Impacts, 2024, Advance Article
DOI: 10.1039/D4EM00408F, Paper
Xiaoxia Wang, Zhongneng Yang, Xiao-Min Ren, Zhenghuan Zhang, Huan He, Xuejun Pan
This study found that PS-M/NPs have a size-dependent cytotoxic effect on the human intestinal epithelial cell line Caco-2, mediated by the production of reactive oxygen species. Additionally, catechins were shown to mitigate these adverse effects.
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The gas phase ozonolysis and secondary OH production of cashmeran, a musk compound from fragrant volatile chemical products

Environ. Sci.: Processes Impacts, 2024, Advance Article
DOI: 10.1039/D4EM00452C, Paper
Ayomide A. Akande, Nadine Borduas-Dedekind
We quantified the lifetime of cashmeran, a musk compound, against 20 ppbv of O3 to be 85 days. In the presence of O2, cashmeran may influence the oxidative capacity indoors via production of secondary OH radicals (up to 5.1 × 105 molec cm−3).
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Commercial kitchen operations produce a diverse range of gas-phase reactive nitrogen species

Environ. Sci.: Processes Impacts, 2024, Advance Article
DOI: 10.1039/D4EM00491D, Paper
Leigh R. Crilley, Jenna C. Ditto, Melodie Lao, Zilin Zhou, Jonathan P. D. Abbatt, Arthur W. H. Chan, Trevor C. VandenBoer
Gas phase reactive nitrogen (Nr) species in a commercial kitchen are mainly composed of expected species with many additional species completing the budget.
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Quantitative read-across structure–property relationship (q-RASPR): a novel approach to estimate the bioaccumulative potential for diverse classes of industrial chemicals in aquatic organisms

Environ. Sci.: Processes Impacts, 2024, Advance Article
DOI: 10.1039/D4EM00374H, Paper
Prodipta Bhattacharyya, Pabitra Samanta, Ankur Kumar, Shubha Das, Probir Kumar Ojha
The Bioconcentration Factor (BCF) is used to evaluate the bioaccumulation potential of chemical substances in reference organisms, and it directly correlates with ecotoxicity.
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