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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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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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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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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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Novel perturbative and variational methods for stronger correlations: general discussion

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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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: Baba Bageshwar calls for Hindu unity on Social Media

Baba Bageshwar's message asks for a similar expression in the digital world by adding "Hindu" to social media names.




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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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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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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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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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Vistara to make last flight today before Air India merger, all you need to know

Vistara, a joint venture between Tata Group and Singapore Airlines, will fully merge with Air India, also owned by Tata Group.




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Delhi reports record high chikungunya, malaria cases in 5 years

The number of chikungunya cases in 2020 stood at 111, in 2021, there were 89 cases, in 2022, 48 cases, and in 2023, 65 cases.




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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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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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'Our relationship with India is much...': US Defense Secretary Lloyd Austin reflects on his 4-year tenure

Responding to a question, US Defense Secretary Lloyd Austin said the most important thing on voter's minds was the economy, and that's what people voted on.




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Canada ends fast-track visas for foreign students, know how will it affect Indians

The scheme was introduced to simplify the visa application process for students from 14 countries, which included India.




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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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Mike Waltz, India caucus head, named Donald Trump's National Security Advisor

He has been a sharp critic of the chaotic US withdrawal from Afghanistan and has called on the US to hold accountable those who bear responsibility for the deaths of the 13 US service members at Abbey Gate and for "thousands of Americans and allies behind enemy lines."




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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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As Vistara bids goodbye, Air India-Vistara's first flight takes off from Mumbai to...

Air India-Vistara's first flight departed from Mumbai's Chhatrapati Shivaji Maharaj International Airport at 1:15 IST and landed at Delhi's Indira Gandhi International Airport at 3:27 IST.




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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...

This initiative is part of Reliance's clean energy programme, which is led by Mukesh Ambani's son Anant Ambani.




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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 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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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.




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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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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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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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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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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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Exploring the variability of PFAS in urban sewage: a comparison of emissions in commercial versus municipal urban areas

Environ. Sci.: Processes Impacts, 2024, 26,1868-1878
DOI: 10.1039/D4EM00415A, Paper
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Krlovic N., Saracevic E., Derx J., Gundacker C., Krampe J., Kreuzinger N., Zessner M., Zoboli O.
PFAS in an urban environment can come from various sources. The main activity in the area, i.e. commercial versus municipal, can influence the overall loads and speciation of PFAS in the examined wastewater.
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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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Organic aerosol formation from 222 nm germicidal light: ozone-initiated vs. non-ozone pathways

Environ. Sci.: Processes Impacts, 2024, Advance Article
DOI: 10.1039/D4EM00384E, Paper
Open Access
Matthew B. Goss, Jesse H. Kroll
Ozone production can explain most indoor air quality impacts of 222 nm germicidal ultraviolet light (GUV222). However, GUV222 causes more new particle formation than is explained by ozone chemistry.
To cite this article before page numbers are assigned, use the DOI form of citation above.
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Experimental and theoretical investigation of benzothiazole oxidation by OH in air and the role of O2

Environ. Sci.: Processes Impacts, 2024, Advance Article
DOI: 10.1039/D4EM00461B, Paper
Natalia V. Karimova, Weihong Wang, R. Benny Gerber, Barbara J. Finlayson-Pitts
Products of the oxidation of BTH by OH in air.
To cite this article before page numbers are assigned, use the DOI form of citation above.
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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.
To cite this article before page numbers are assigned, use the DOI form of citation above.
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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.
To cite this article before page numbers are assigned, use the DOI form of citation above.
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Emerging investigator series: open dumping and burning: an overlooked source of terrestrial microplastics in underserved communities

Environ. Sci.: Processes Impacts, 2024, Advance Article
DOI: 10.1039/D4EM00439F, Paper
Open Access
Kendra Z. Hess, Kyle R. Forsythe, Xuewen Wang, Andrea Arredondo-Navarro, Gwen Tipling, Jesse Jones, Melissa Mata, Victoria Hughes, Christine Martin, John Doyle, Justin Scott, Matteo Minghetti, Andrea Jilling, José M. Cerrato, Eliane El Hayek, Jorge Gonzalez-Estrella
Open dumping and burning of solid waste are widely practiced in underserved communities lacking access to solid waste management facilities. The generation of microplastics from these sites has been overlooked.
To cite this article before page numbers are assigned, use the DOI form of citation above.
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Systematic characterization of selenium speciation in coal fly ash

Environ. Sci.: Processes Impacts, 2024, Advance Article
DOI: 10.1039/D4EM00398E, Paper
Open Access
Estefania Garcia, Pan Liu, Sharon E. Bone, Yinghao Wen, Yuanzhi Tang
A survey study of Se speciation in coal fly ash samples representative of coal source and combustion conditions.
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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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Mobility of biochar-derived dissolved organic matter and its effects on sulfamerazine transport through saturated soil porous media

Environ. Sci.: Processes Impacts, 2024, Advance Article
DOI: 10.1039/D4EM00143E, Paper
Mengya Liu, Xiaochen Liu, Yalu Hu, Qiang Zhang, Usman Farooq, Zhichong Qi, Laotao Lu
Dissolved organic matter (DOM) released from biochar may impact antibiotic mobility and environmental fate in subsurface environments.
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Combining sequential extractions with bulk and micro X-ray spectroscopy to elucidate iron and phosphorus speciation in sediments of an iron-treated peat lake

Environ. Sci.: Processes Impacts, 2024, Accepted Manuscript
DOI: 10.1039/D4EM00402G, Paper
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Melanie Münch, Andreas Voegelin, Luis Carlos Colocho Hurtarte, Jörg Goettlicher, T. Behrends
In shallow lakes, mobilization of legacy phosphorus (P) from the sediments can be the main cause for persisting eutrophication after reduction of external P input. In-lake remediation measures can be...
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Your sons are at your service : Tunisia's missionaries of jihad [Electronic book] / Aaron Y. Zelin.

New York : Columbia University Press, [2020]




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Writings on media : history of the present [Electronic book] / Stuart Hall ; edited by Charlotte Brunsdon.

Durham : Duke University Press, 2021.