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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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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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Striking the right balance of encoding electron correlation in the Hamiltonian and the wavefunction ansatz

Faraday Discuss., 2024, 254,359-381
DOI: 10.1039/D4FD00060A, Paper
Open Access
Kalman Szenes, Maximilian Mörchen, Paul Fischill, Markus Reiher
We present a discussion of explicit correlation approaches which address the nagging problem of dealing with static and dynamic electron correlation in multi-configurational active-space approaches.
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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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Concluding remarks

Faraday Discuss., 2024, 254,708-717
DOI: 10.1039/D4FD00152D, Paper
Open Access
Francesco A. Evangelista
A summary of the research themes covered during the 2024 Faraday Discussion on Correlated electronic structure and the author’s perspective on the challenges and open frontiers of the field.
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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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DNA TV Show: Congress not to contest UP by-polls, lends 'unconditionally' support to SP

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




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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: Lawrence Bishnoi, big revelation behind the code name `Guruji'

By portraying himself as a religious person, is he attempting to distract attention from his criminal background?




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

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




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

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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Delhi air pollution: No relief for Delhi-NCR as air quality remains in 'very poor' category; AQI breaches 400-mark in...

Some of the areas worst affected by air pollution included Wazirpur (AQI at 421), Jahangirpuri (419) and Anand Vihar (403), where the air quality dropped to 'severe' levels.




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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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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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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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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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Mukesh Ambani set to invest Rs 65000 crore in THIS Indian state, it will be Reliance's biggest...

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Key Differences Between the Indian Stock Market and Global Indices

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

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Delhi CM Atishi announces hiked minimum wage for unorganised sector workers

Delhi Chief Minister Atishi on Wednesday announced Rs 18,066 in minimum wage for unskilled, Rs 19,929 for semi-skilled, and Rs 21,917 for skilled workers in the unorganised sector.




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Delhi-NCR weather report: National capital to witness clear skies on first day of Navratri, know IMD updates for next...

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

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Weather update: Delhi-NCR wakes up to rainy morning, IMD warns of extremely heavy rains in...

The national capital and the adjoining NCR woke up to a rainy morning today. This comes after the city has been witnessing hot and humid weather for the past few days.




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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's air quality turns 'very poor', situation likely to worsen till...

The Air Quality Index (AQI) in Delhi's Anand Vihar has been recorded at 334, which is classified as 'very poor'.




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

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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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Delhi-NCR update: No relief from pollution as AQI continues to remain 'very poor'

The residents of Delhi and the adjoining NCR region are seeing no relief from pollution as the Air Quality Index (AQI) continued to remain under the 'very poor' category.




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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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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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Impact of particle size separation on the stabilisation efficiency of heavy-metal-contaminated soil: a meta-analysis

Environ. Sci.: Processes Impacts, 2024, 26,1821-1835
DOI: 10.1039/D4EM00308J, Paper
Lixia Sun, Yunlong Zhang, Bo Wu, Enzhu Hu, Linlin Li, Longlong Qu, Shuqi Li
The meta-method was used to analyze the impact of soil sieving particle size on the unit stabilisation efficiency of heavy metals.
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Combining a tunable pinhole with synchronous fluorescence spectrometry for visualization and quantification of benzo[a]pyrene at the root epidermis microstructure of Kandelia obovata

Environ. Sci.: Processes Impacts, 2024, 26,1879-1886
DOI: 10.1039/D4EM00443D, Paper
Bingman Lei, Yaxian Zhu, Yong Zhang
Establishing a method to reveal the distribution and retention of benzo[a]pyrene at the root epidermis microstructure of Kandelia obovata.
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Influence of tritium exposure route on vegetation types at the Savannah River Site

Environ. Sci.: Processes Impacts, 2024, 26,1736-1747
DOI: 10.1039/D4EM00311J, Paper
Martine C. Duff, Elizabeth A. Pettitt, Holly VerMeulen
This study shows a relationship between total T content and the OBT:HTO in plants. These results give information on environmental management options if an aqueous or atmospheric T release event from a fusion reactor occurs and reaches a water body.
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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.
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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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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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Longevity of size-dependent particle removal performance of do-it-yourself box fan air filters

Environ. Sci.: Processes Impacts, 2024, Advance Article
DOI: 10.1039/D4EM00406J, Paper
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Theresa Pistochini, Graham Jaeger, Christopher D. Cappa, Richard L. Corsi
Filtration performance of do-it-yourself (DIY) box fan air filters deployed across a university campus was assessed over an academic year.
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Degradation of norfloxacin by the synergistic effect of micro–nano bubbles and sodium hypochlorite: kinetics, influencing factors and pathways

Environ. Sci.: Processes Impacts, 2024, Advance Article
DOI: 10.1039/D4EM00490F, Paper
Guijuan Li, Yan Cheng, Mengyao Jing, Dan Zhang, Yufei Ma, Shengke Yang
The degradation reaction process and influencing factors of norfloxacin in the sodium hypochlorite and micro–nano bubble composite system.
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How do ecosystem service functions affect ecological health? Evidence from the Yangtze River Economic Belt in China

Environ. Sci.: Processes Impacts, 2024, Advance Article
DOI: 10.1039/D4EM00296B, Paper
Wei Wang, Jun Yang, Guishan Yang, Chao Wu, Jie Yu
Ecosystem services serve as a bridge between social and economic impacts and ecological health.
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Leachability of per- and poly-fluoroalkyl substances from contaminated concrete

Environ. Sci.: Processes Impacts, 2024, Advance Article
DOI: 10.1039/D4EM00482E, Paper
Open Access
Prashant Srivastava, Grant Douglas, Greg B. Davis, Rai S. Kookana, Canh Tien Trinh Nguyen, Mike Williams, Karl Bowles, Jason K. Kirby
This study examines PFAS leaching behavior from concrete contaminated by the historical use of aqueous film-forming foams at an Australian Defence site, highlighting the long-term environmental implications of contaminated infrastructure.
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Domestic groundwater wells in Appalachia show evidence of low-dose, complex mixtures of legacy pollutants

Environ. Sci.: Processes Impacts, 2024, Advance Article
DOI: 10.1039/D4EM00364K, Paper
Open Access
Nicolette A. Bugher, Boya Xiong, Runako I. Gentles, Lukas D. Glist, Helen G. Siegel, Nicholaus P. Johnson, Cassandra J. Clark, Nicole C. Deziel, James E. Saiers, Desiree L. Plata
Private groundwater wells in communities co-located with historically contaminated sites and ongoing industrial activity contain complex mixtures of low-dose organic chemicals.
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Exposure to per- and polyfluoroalkyl substances (PFAS) in North Carolina homes: results from the indoor PFAS assessment (IPA) campaign

Environ. Sci.: Processes Impacts, 2024, Advance Article
DOI: 10.1039/D4EM00525B, Paper
Naomi Y. Chang, Clara M. A. Eichler, Elaine A. Cohen Hubal, Jason D. Surratt, Glenn C. Morrison, Barbara J. Turpin
Per and polyfluoroalkyl substances (PFAS) are ubiquitous in the indoor environment, resulting in indoor exposure. Inhalation and ingestion dominate.
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Mobile monitoring reveals the importance of non-vehicular particulate matter sources in London

Environ. Sci.: Processes Impacts, 2024, Advance Article
DOI: 10.1039/D4EM00552J, Paper
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Samuel Wilson, Naomi J. Farren, Shona E. Wilde, Rebecca L. Wagner, James D. Lee, Lauren E. Padilla, Greg Slater, Daniel Peters, David. C. Carslaw
A novel application of mobile monitoring to investigate the spatial distribution of vehicular and non-vehicular urban particulate matter sources in London, UK.
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