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




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




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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 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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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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Manipur: 11 suspected militants killed in gunfight with security forces in Jiribam

This incident followed an earlier attack, where armed militants set multiple shops ablaze in the Borobekra subdivision of Jiribam district earlier in the day.




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Maharashtra Assembly Elections 2024: Nitin Gadkari makes big statement, says 'Congress distorted Constitution but...'

Union Minister Nitin Gadkari slammed the Congress for claiming the BJP will change the country's Constitution. The Maharashtra assembly polls will be held on November 20 and votes will be counted on November 23.




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Calculated Risk: Exploring Iran's motives behind alleged Donald Trump assassination plot

FBI Director Christopher Wray stated on Friday that the charges revealed Iran's ongoing bold attempts to go after US citizens.




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Meet woman, who rejected Rs 3.6 lakh offer from Mukesh Ambani, didn't attend Anant Ambani, Radhika wedding due to...

Kavya's journey as an influencer began in January 2023 after she left her job to pursue content creation full-time. Originating from Nainital and having lived in both Delhi and Mumbai, her varied experiences have shaped her content.




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Vikrant Massey admits he was 'DISAPPOINTED' with Mirzapur for this reason: 'I don't think I was given...'

Vikrant Massey admitted that he was disappointed with the death of his character Bablu Pandit in Mirzapur. He also recalled saying yes to the show due to a miscommunication.




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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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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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'If you don't fight...': When Salman Khan admitted he created ruckus outside Aishwarya Rai's home, cops told him to..

One of the darkest chapters in Aishwarya Rai and Salman Khan's relationship came in November 2001 when Salman Khan reached Aishwarya's apartment in a fit of fury. Many eyewitnesses claimed that he kept banging on her apartment door for hours.




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What is Green War Room, created to curb Delhi air pollution?

The Delhi government has launched a 24x7 'Green War Room' and a 21-point Winter Action Plan to combat air pollution incorporating technology and public participation.




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




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




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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.
To cite this article before page numbers are assigned, use the DOI form of citation above.
The content of this RSS Feed (c) The Royal Society of Chemistry




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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.
To cite this article before page numbers are assigned, use the DOI form of citation above.
The content of this RSS Feed (c) The Royal Society of Chemistry




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




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

Durham : Duke University Press, 2021.




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The world of consumption : the material and cultural revisited [Electronic book] / Ben Fine.

London ; New York : Routledge, 2002.




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Women and the abuse of power : interdisciplinary perspectives [Electronic book] / edited by Helen Gavin.

Bingley, UK : Emerald Publishing Limited, 2022.




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White torture [Electronic book] : interviews with Iranian women prisoners / Narges Mohammadi ; translated by Amir Rezanezhad ; [foreword by Shirin Ebadi].

New York : Oneworld Publications, 2022.




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What's in a name? : talking about urban peripheries [Electronic book] / edited by Richard Harris and Charlotte Vorms.

Toronto ; Buffalo ; London : University of Toronto Press, [2017]




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Wannsee : the road to the final solution [Electronic book] / Peter Longerich ; translated by Lesley Sharpe and Jeremy Noakes.

Oxford : Oxford University Press, [2021]




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Van Gogh on art and artists : letters to Emile Bernard [Electronic book] / Vincent van Gogh ; edited and translated by Douglas Lord.

Mineola, New York : Dover Publications, [2013]




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The United States in the Indo-Pacific : Obama's legacy and the Trump transition [Electronic book] / ed. by Oliver Turner, Inderjeet Parmar.

Manchester : Manchester University Press, [2020]




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The United States Congress [Electronic book] / Ross English.

Manchester : Manchester University Press, [2010]




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The United Nations, intra-state peacekeeping and normative change [Electronic book] / Esref Aksu.

Manchester : Manchester University Press, [2018]




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Unions and divisions : new forms of rule in Medieval and Renaissance Europe [Electronic book] / edited by Paul Srodecki, Norbert Kersken and Rimvydas Petrauskas.

Abingdon, Oxon ; New York, NY : Routledge, 2023.




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Understanding medical education evidence, theory, and practice [Electronic book]/ edited by Tim Swanwick, Kirsty Forrest, Bridget C. O'Brien.

Hoboken, NJ : Wiley Blackwell, 2019.




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Uncovering Anna Perenna : a focused study of Roman myth and culture [Electronic book]/ edited by Gwynaeth McIntyre and Sarah McCallum.

London, England : Bloomsbury Publishing, 2019.




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Ukraine's Patronal Democracy and the Russian Invasion : The Russia-Ukraine War, Volume One / volume one / edited by Bálint Madlovics and Bálint Magyar. volume one

New York : Central European University Press, 2023.




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Tuesday (Welsh language) [Electronic book] / Alison Carr, translated by Daf James.

London : Nick Hern Books, 2021.




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The treatise on the divine nature [Electronic book] : Summa theologiae I, 1-13 / Thomas Aquinas ; translated, with commentary, by Brian Shanley ; introduction by Robert Pasnau.

Indianapolis : Hackett Publishing Company, Inc., [2006]




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Transnational Fiduciary Law [Electronic book] / edited by Seth Davis, Thilo Kuntz, Gregory Shaffer.

Cambridge : Cambridge University Press, 2023.




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Trade policy and gender equality [Electronic book] / edited by Amrita Bahri, Dorotea López, Jan Yves Remy.

Cambridge, United Kingdom ; New York, NY : Cambridge University Press, 2023.




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Time, space, matter in translation / edited by Pamela Beattie, Simona Bertacco and Tarjana Soldat-Jaffe.

Abingdon, Oxon ; New York, NY : Routledge, 2023.




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The third sector in Europe [Electronic book] / edited by Adalbert Evers and Jean-Louis Laville.

Cheltenham ; Northampton, Mass. : Edward Elgar, [2004]




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The Cambridge history of nationhood and nationalism. Volume I, Patterns and trajectories over the longue durée [Electronic book] / edited by Cathie Carmichael, Matthew D'Auria, and Aviel Roshwald.

Cambridge, United Kingdom ; New York : Cambridge University Press, 2023.




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Strategy [Electronic book] / Aleksandr A. Svechin ; edited by Kent D. Lee ; introductory essays by Andrei A. Kokoshin [and others].

Minneapolis, Minn. : East View Information Services, 2004.




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State Capture and Rent-Seeking in Benin : The Institutional Diagnostic Project [Electronic book] / edited by François Bourguignon, Romain Houssa, Jean-Philippe Platteau, Paul Reding.

Cambridge : Cambridge University Press, 2023.




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State and Business in Tanzania's Development : The Institutional Diagnostic Project [Electronic book] / edited by François Bourguignon, Samuel Mwita Wangwe.

Cambridge : Cambridge University Press, 2023.




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Stakeholder theory [Electronic book] : impact and prospects / edited by Robert A. Phillips.

Cheltenham, UK ; Northampton, MA : Edward Elgar, [2011]




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Spiritual friendship [Electronic book] / Aelred of Rievaulx ; translated by Lawrence C. Braceland, SJ ; edited and introduction Marsha L. Dutton.

Collegeville, Minnesota : Liturgical Press, [2010]




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Southeast Asia in political science : theory,region, and qualitative analysis [Electronic book] / edited by Erik Martinez Kuhonta, Dan Slater, Tuong Vu.

Stanford, California : Stanford University Press, 2008.




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Social networks in language learning and language teaching [Electronic book] / edited by Avary Carhill-Poza, Naomi Kurata.

New York, NY : Bloomsbury Academic, 2020.