ia Fast and accurate nonadiabatic molecular dynamics enabled through variational interpolation of correlated electron wavefunctions By pubs.rsc.org Published On :: Faraday Discuss., 2024, 254,542-569DOI: 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. BoothEfficient 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 Full Article
ia Striking the right balance of encoding electron correlation in the Hamiltonian and the wavefunction ansatz By pubs.rsc.org Published On :: Faraday Discuss., 2024, 254,359-381DOI: 10.1039/D4FD00060A, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Kalman Szenes, Maximilian Mörchen, Paul Fischill, Markus ReiherWe 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.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
ia Spiers Memorial Lecture: Quantum chemistry, classical heuristics, and quantum advantage By pubs.rsc.org Published On :: Faraday Discuss., 2024, 254,11-52DOI: 10.1039/D4FD00141A, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Garnet Kin-Lic ChanWe 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.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
ia Tiled unitary product states for strongly correlated Hamiltonians By pubs.rsc.org Published On :: Faraday Discuss., 2024, 254,157-169DOI: 10.1039/D4FD00064A, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Hugh G. A. BurtonNumerical 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 Full Article
ia Multi-reference coupled cluster theory using the normal ordered exponential ansatz By pubs.rsc.org Published On :: Faraday Discuss., 2024, 254,170-190DOI: 10.1039/D4FD00044G, PaperAlexander D. Gunasekera, Nicholas Lee, David P. TewWe 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.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
ia Novel perturbative and variational methods for stronger correlations: general discussion By pubs.rsc.org Published On :: Faraday Discuss., 2024, 254,191-215DOI: 10.1039/D4FD90041C, DiscussionVibin 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 ZgidThe content of this RSS Feed (c) The Royal Society of Chemistry Full Article
ia The Big Guide to Organic Social Media Marketing By www.toprankmarketing.com Published On :: Wed, 14 Aug 2024 13:22:35 +0000 Do you want to be the Dollar Shave Club of B2B marketing on social media? In a market filled with... The post The Big Guide to Organic Social Media Marketing appeared first on TopRank® Marketing. Full Article Social Media Marketing
ia BRICS Summit Prelude: India and China move to defuse border tensions By www.dnaindia.com Published On :: Tue, 22 Oct 2024 05:46:00 GMT 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. Full Article Analysis
ia DNA TV Show: Baba Bageshwar calls for Hindu unity on Social Media By www.dnaindia.com Published On :: Sat, 26 Oct 2024 17:31:00 GMT Baba Bageshwar's message asks for a similar expression in the digital world by adding "Hindu" to social media names. Full Article Analysis
ia DNA TV Show: How US Presidential election results may impact the world By www.dnaindia.com Published On :: Tue, 05 Nov 2024 18:24:00 GMT The campaigns of both Harris and former President Donald Trump are fighting for every vote. Full Article Analysis
ia IND vs AUS: Gautam Gambhir confirms Jasprit Bumrah as India captain if Rohit Sharma misses Perth Test By www.dnaindia.com Published On :: Mon, 11 Nov 2024 10:03:00 GMT The opening match is scheduled to begin on November 22 in Perth. Full Article Sports Cricket
ia Champions Trophy: PCB to seek clarity from ICC after BCCI refuses to send Indian team to Pakistan By www.dnaindia.com Published On :: Mon, 11 Nov 2024 15:15:00 GMT 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. Full Article Sports Cricket
ia Justice Sanjiv Khanna takes oath as 51st Chief Justice of India By www.dnaindia.com Published On :: Mon, 11 Nov 2024 04:46:00 GMT 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. Full Article India
ia Vistara to make last flight today before Air India merger, all you need to know By www.dnaindia.com Published On :: Mon, 11 Nov 2024 07:22:00 GMT Vistara, a joint venture between Tata Group and Singapore Airlines, will fully merge with Air India, also owned by Tata Group. Full Article India
ia Delhi reports record high chikungunya, malaria cases in 5 years By www.dnaindia.com Published On :: Tue, 12 Nov 2024 04:33:00 GMT 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. Full Article India
ia India's retail inflation rises to 6.21% in October amid higher food prices, breaches RBI's upper tolerance level By www.dnaindia.com Published On :: Tue, 12 Nov 2024 11:54:30 GMT The consumer price index-based inflation was 4.87 per cent in October 2023. Full Article India
ia How Trump's 'America First' policy opens doors for India's regional power By www.dnaindia.com Published On :: Fri, 08 Nov 2024 11:25:00 GMT Trump's focus on 'America First' and domestic issues could make the US more isolated from other countries. Full Article World
ia 'Our relationship with India is much...': US Defense Secretary Lloyd Austin reflects on his 4-year tenure By www.dnaindia.com Published On :: Sat, 09 Nov 2024 05:43:00 GMT 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. Full Article World
ia Canada ends fast-track visas for foreign students, know how will it affect Indians By www.dnaindia.com Published On :: Sat, 09 Nov 2024 11:56:00 GMT The scheme was introduced to simplify the visa application process for students from 14 countries, which included India. Full Article World
ia 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 By www.dnaindia.com Published On :: Sat, 09 Nov 2024 13:01:22 GMT American women are joining the 4B movement to protest rejecting sex, relationships, and childbirth as a form of resistance against... Full Article World
ia Mike Waltz, India caucus head, named Donald Trump's National Security Advisor By www.dnaindia.com Published On :: Tue, 12 Nov 2024 01:40:00 GMT 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." Full Article World
ia Maruti Suzuki launches new Dzire: Check price, features of Tata Tiago, Honda Amaze rival By www.dnaindia.com Published On :: Mon, 11 Nov 2024 10:20:00 GMT 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. Full Article Business Automobile
ia Meet woman, who left Ratan Tata's company, cracked ISRO, BARC, MPPSC and UPSC exams, now an IAS officer, she is... By www.dnaindia.com Published On :: Mon, 11 Nov 2024 13:27:00 GMT 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. Full Article Business
ia As Vistara bids goodbye, Air India-Vistara's first flight takes off from Mumbai to... By www.dnaindia.com Published On :: Tue, 12 Nov 2024 07:43:46 GMT 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. Full Article Business
ia What Elon Musk-owned Starlink requires to get licence for services in India? Union Minister Jyotiraditya Scindia says.. By www.dnaindia.com Published On :: Tue, 12 Nov 2024 09:08:00 GMT 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. Full Article Business
ia Mukesh Ambani set to invest Rs 65000 crore in THIS Indian state, it will be Reliance's biggest... By www.dnaindia.com Published On :: Tue, 12 Nov 2024 10:23:00 GMT This initiative is part of Reliance's clean energy programme, which is led by Mukesh Ambani's son Anant Ambani. Full Article Business
ia Key Differences Between the Indian Stock Market and Global Indices By www.dnaindia.com Published On :: Tue, 12 Nov 2024 10:42:13 GMT The world of stock markets has different characteristics in each country, shaped by the underlying economy, regulations, and also investor behaviour. Full Article Business
ia Meet woman who left corporate world to start her company, daughter-in-law of Indian billioniare, runs... By www.dnaindia.com Published On :: Tue, 12 Nov 2024 11:41:36 GMT She pursued an MBA at The Wharton School of the University of Pennsylvania, US. Her initial career began in pharmaceuticals at Pfizer. Full Article Business
ia Meet richest Indian in Canada who has Rs 17430 crore net worth, no match for Mukesh Ambani, Gautam Adani, he owns... By www.dnaindia.com Published On :: Tue, 12 Nov 2024 12:20:00 GMT Meet the wealthiest Indian in Canada amassing a USD 2.1 billion net worth through his business and investment expertise. Full Article Business
ia India's highest paid actor charges Rs 300 crore for a film; more than Vijay, Shah Rukh, Prabhas, Rajini, Ranbir, Salman By www.dnaindia.com Published On :: Tue, 12 Nov 2024 11:59:36 GMT Allu Arjun has become India's highest paid actor with the whopping fees of Rs 300 crore for Pushpa 2: The Rule. Full Article Entertainment Bollywood
ia India's biggest hit film released in 1988, made heroine a superstar after 10 flop films, is related to SRK, earned Rs.. By www.dnaindia.com Published On :: Tue, 12 Nov 2024 12:25:14 GMT 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. Full Article Entertainment Bollywood
ia Delhi school blast: NIA, NSG join probe; CM Atishi lashes out at centre, says 'situation like Mumbai's underworld era..' By www.dnaindia.com Published On :: Sun, 20 Oct 2024 08:50:00 GMT 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. Full Article India Delhi
ia Vehicular pollution as the primary source of oxidative potential of PM2.5 in Bhubaneswar, a non-attainment city in eastern India By pubs.rsc.org Published On :: Environ. Sci.: Processes Impacts, 2024, 26,1716-1735DOI: 10.1039/D4EM00150H, PaperSubhasmita Panda, Chinmay Mallik, S. Suresh Babu, Sudhir Kumar Sharma, Tuhin Kumar Mandal, Trupti Das, R. BoopathyOverview of major PM2.5 sources responsible for catalytic ROS production.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
ia Emerging investigator series: in-depth chemical profiling of tire and artificial turf crumb rubber: aging, transformation products, and transport pathways By pubs.rsc.org Published On :: Environ. Sci.: Processes Impacts, 2024, 26,1703-1715DOI: 10.1039/D4EM00326H, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Madison H. McMinn, Ximin Hu, Katherine Poisson, Phillip Berger, Paola Pimentel, Xinwen Zhang, Pranali Ashara, Ella L. Greenfield, Jessica Eig, Zhenyu TianChemical profiling of artificial turf crumb rubber reveals time-based trends in transformation products and transport pathways.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
ia Fungal diversity and key functional gene abundance in Iowa bioretention cells: implications for stormwater remediation potential By pubs.rsc.org Published On :: Environ. Sci.: Processes Impacts, 2024, 26,1796-1810DOI: 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. LeFevreFungal 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.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
ia Experimental assessment of low temperature plasma devices for bacterial aerosol inactivation in the air duct of HVAC systems By pubs.rsc.org Published On :: Environ. Sci.: Processes Impacts, 2024, 26,1836-1846DOI: 10.1039/D4EM00158C, PaperYang Lv, Xiaodong Wang, Beibei Wang, Wenjie YuanThis 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.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
ia Combining a tunable pinhole with synchronous fluorescence spectrometry for visualization and quantification of benzo[a]pyrene at the root epidermis microstructure of Kandelia obovata By pubs.rsc.org Published On :: Environ. Sci.: Processes Impacts, 2024, 26,1879-1886DOI: 10.1039/D4EM00443D, PaperBingman Lei, Yaxian Zhu, Yong ZhangEstablishing a method to reveal the distribution and retention of benzo[a]pyrene at the root epidermis microstructure of Kandelia obovata.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
ia Exploring the variability of PFAS in urban sewage: a comparison of emissions in commercial versus municipal urban areas By pubs.rsc.org Published On :: Environ. Sci.: Processes Impacts, 2024, 26,1868-1878DOI: 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.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
ia 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 By pubs.rsc.org Published On :: Environ. Sci.: Processes Impacts, 2024, 26,1887-1897DOI: 10.1039/D4EM00355A, PaperYang Wan, Ziming Wang, Kaiping Xu, Wei Wang, Pengcheng Yao, Aiju YouTCS 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.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
ia Organic aerosol formation from 222 nm germicidal light: ozone-initiated vs. non-ozone pathways By pubs.rsc.org Published On :: Environ. Sci.: Processes Impacts, 2024, Advance ArticleDOI: 10.1039/D4EM00384E, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Matthew B. Goss, Jesse H. KrollOzone 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 Full Article
ia Experimental and theoretical investigation of benzothiazole oxidation by OH in air and the role of O2 By pubs.rsc.org Published On :: Environ. Sci.: Processes Impacts, 2024, Advance ArticleDOI: 10.1039/D4EM00461B, PaperNatalia V. Karimova, Weihong Wang, R. Benny Gerber, Barbara J. Finlayson-PittsProducts 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.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
ia Commercial kitchen operations produce a diverse range of gas-phase reactive nitrogen species By pubs.rsc.org Published On :: Environ. Sci.: Processes Impacts, 2024, Advance ArticleDOI: 10.1039/D4EM00491D, PaperLeigh R. Crilley, Jenna C. Ditto, Melodie Lao, Zilin Zhou, Jonathan P. D. Abbatt, Arthur W. H. Chan, Trevor C. VandenBoerGas 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.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
ia 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 By pubs.rsc.org Published On :: Environ. Sci.: Processes Impacts, 2024, Advance ArticleDOI: 10.1039/D4EM00374H, PaperProdipta Bhattacharyya, Pabitra Samanta, Ankur Kumar, Shubha Das, Probir Kumar OjhaThe 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.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
ia Emerging investigator series: open dumping and burning: an overlooked source of terrestrial microplastics in underserved communities By pubs.rsc.org Published On :: Environ. Sci.: Processes Impacts, 2024, Advance ArticleDOI: 10.1039/D4EM00439F, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.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-EstrellaOpen 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.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
ia Systematic characterization of selenium speciation in coal fly ash By pubs.rsc.org Published On :: Environ. Sci.: Processes Impacts, 2024, Advance ArticleDOI: 10.1039/D4EM00398E, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Estefania Garcia, Pan Liu, Sharon E. Bone, Yinghao Wen, Yuanzhi TangA survey study of Se speciation in coal fly ash samples representative of coal source and combustion conditions.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 Full Article
ia Domestic groundwater wells in Appalachia show evidence of low-dose, complex mixtures of legacy pollutants By pubs.rsc.org Published On :: Environ. Sci.: Processes Impacts, 2024, Advance ArticleDOI: 10.1039/D4EM00364K, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.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. PlataPrivate groundwater wells in communities co-located with historically contaminated sites and ongoing industrial activity contain complex mixtures of low-dose organic chemicals.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 Full Article
ia Mobility of biochar-derived dissolved organic matter and its effects on sulfamerazine transport through saturated soil porous media By pubs.rsc.org Published On :: Environ. Sci.: Processes Impacts, 2024, Advance ArticleDOI: 10.1039/D4EM00143E, PaperMengya Liu, Xiaochen Liu, Yalu Hu, Qiang Zhang, Usman Farooq, Zhichong Qi, Laotao LuDissolved 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 Full Article
ia Combining sequential extractions with bulk and micro X-ray spectroscopy to elucidate iron and phosphorus speciation in sediments of an iron-treated peat lake By pubs.rsc.org Published On :: Environ. Sci.: Processes Impacts, 2024, Accepted ManuscriptDOI: 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. BehrendsIn 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 Full Article
ia Your sons are at your service : Tunisia's missionaries of jihad [Electronic book] / Aaron Y. Zelin. By encore.st-andrews.ac.uk Published On :: New York : Columbia University Press, [2020] Full Article
ia Writings on media : history of the present [Electronic book] / Stuart Hall ; edited by Charlotte Brunsdon. By encore.st-andrews.ac.uk Published On :: Durham : Duke University Press, 2021. Full Article