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




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Collaborative global response a must to combat climate change effectively: Dr Sanju Purohit

Till a few years ago, people did not pay much heed to the issue of Climate Change, but some recent occurrences like the Polar Bear shooting in Iceland and flooding in Sahara Desert have raised an urgent alarm. To gather more information about the same, we spoke with Dr Sanju Purohit, a scholar and expert in Geology, Natural Resources and Climate Change. She spoke in detail about the recent incidences as well as issues such as the impact of migration & urbanization in the Indian context. Here are the excerpts from the interview:




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Pakistan: 20 killed, 46 injured in explosion at Quetta railway station in Balochistan

At least 20 people were killed, and 46 others were injured after an explosion occurred at the Quetta Railway Station in Pakistan's Balochistan on Saturday, i.e., November 9.




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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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Scientific Babel : how science was done before and after global English [Electronic book] / Michael D. Gordin.

Chicago, [Illinois] ; London, [England] : The University of Chicago Press, 2015.




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Rural economy and tribal society in islamic Egypt : a study of Al-Nābulusī's villages of the Fayyum [Electronic book] / by Yossef Rapoport.

Turnhout, Belgium : Brepols Publishers, [2018]




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Rethinking Global Health : Frameworks of Power [Electronic book] / Rochelle A. Burgess.

[s.l.] : Routledge, 2023.




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Recognition and Global Politics : Critical encounters between state and world [Electronic book] / ed. by Patrick Hayden, Kate Schick.

Manchester : Manchester University Press, [2016]




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The politics of vaccination : A global history [Electronic book] / ed. by Christine Holmberg, Paul Greenough, Stuart Blume.

Manchester : Manchester University Press, [2017]




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Policy and Practice in Rural Tanzania : Grazing, Fishing and Farming at the Local-Global Interface [Electronic book] / Antonio Allegretti.

Winwick, Cambs. : The White Horse Press, 2022.




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Mooring the global archive : a Japanese ship and its migrant histories [Electronic book] / Martin Dusinberre.

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




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Localizing global sport for development [Electronic book] / Iain Lindsey, Tess Kay, Ruth Jeanes, Davies Banda.

Manchester : Manchester University Press, [2017]




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Knowledge, democracy and action : Community-university research partnerships in global perspectives [Electronic book] / ed. by Budd L. Hall, Edward T. Jackson, Rajesh Tandon, Jean-Marc Fontan, Nirmala Lall.

Manchester : Manchester University Press, [2019]




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John Dewey : The global public and its problems [Electronic book] / John Narayan.

Manchester : Manchester University Press, [2016]




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Globalisation contested : An international political economy of work [Electronic book] / Louise Amoore.

Manchester : Manchester University Press, [2018]




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Global Perspectives on Anti-Feminism : Far-Right and Religious Attacks on Equality and Diversity [Electronic book] / ed. by Judith Goetz, Stefanie Mayer.

Edinburgh : Edinburgh University Press, [2023]




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Global humanitarianism and media culture [Electronic book] / ed. by Michael Lawrence, Rachel Tavernor.

Manchester : Manchester University Press, [2019]




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A global history of early modern violence [Electronic book] / ed. by Erica Charters, Peter H. Wilson, Marie Houllemare.

Manchester : Manchester University Press, [2021]




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Global economic history [Electronic book] / edited by Tirthankar Roy and Giorgio Riello.

London : Bloomsbury Academic, 2019.




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A global clan : Scottish migrant networks and identities since the eighteenth century [Electronic book] / edited by Angela McCarthy.

London ; New York : Tauris Academic Studies, 2006.




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Glitterball [Electronic book] / Yasmin Wilde.

London : Methuen Drama, 2022.




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Feminism seduced : how global elites use women's labor and ideas to exploit the world [Electronic book] / Hester Eisenstein.

London : Routledge, 2016.




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Environmental NGOs in world politics : linking the local and the global [Electronic book] / Thomas Princen and Matthias Finger ; with contributions by Jack P. Manno and Margaret L. Clark.

London ; New York : Routledge, 1994.




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EIB Global Report 2022/2023 - The story [Electronic book] / EUROPEAN INVESTMENT BANK.

[s.l.] : European Investment Bank, 2023.




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EIB Global Report 2022/2023 - The impact [Electronic book] / EUROPEAN INVESTMENT BANK.

[s.l.] : European Investment Bank, 2023.




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Degrees of Dignity : Arab Higher Education in the Global Era [Electronic book] / Elizabeth Buckner.

London : University of Toronto Press, [2022]




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Debating civilisations : Interrogating civilisational analysis in a global age [Electronic book] / Jeremy C. A. Smith.

Manchester : Manchester University Press, [2018]




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Conservation refugees : the hundred-year conflict between global conservation and native peoples [Electronic book] / Mark Dowie.

Cambridge, Mass. ; London : MIT Press, [2009]




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Comparative and Global Framing of Enslavement [Electronic book] / ed. by Stephan Conermann, Youval Rotman, Ehud R. Toledano, Rachel Zelnick-Abramovitz.

Berlin ; Boston : De Gruyter, [2023]




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Circulations in the global history of art [Electronic book] / edited by Thomas DaCosta Kaufmann, Catherine Dossin, and Béatrice Joyeux-Prunel.

Abingdon, Oxon ; New York, NY : Routledge, 2016.




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The behavioral economics and politics of global warming : unsettling behaviors [Electronic book] / Hersh Shefrin.

Cambridge : Cambridge University Press, 2023.




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Becoming Global Asia : Contemporary Genres of Postcolonial Capitalism in Singapore [Electronic book] / Cheryl Narumi Naruse.

Berkeley, CA : University of California Press, [2023]




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Beckett and media [Electronic book] / ed. by Mark Nixon, Philipp Schweighauser, Balazs Rapcsak.

Manchester : Manchester University Press, [2022]




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Balkan holocausts? [Electronic book] / David Bruce MacDonald.

Manchester : Manchester University Press, [2018]




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Balancing the self : Medicine, politics and the regulation of health in the twentieth century [Electronic book] / ed. by Mark Jackson, Martin D. Moore.

Manchester : Manchester University Press, [2020]




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A solvent-free neutral cobalt complex exhibiting macroscopic polarization switching induced by directional charge transfer

Inorg. Chem. Front., 2024, Advance Article
DOI: 10.1039/D4QI01389A, Research Article
Zi-Qi Zhou, Shu-Qi Wu, Qi-Rui Shui, Wen-Wei Zheng, Akari Maeda, Xiao-Peng Zhang, Jing Chu, Shinji Kanegawa, Sheng-Qun Su, Osamu Sato
A solvent-free neutral cobalt complex featuring a non-centrosymmetric polar structure exhibits macroscopic polarization switching induced by charge transfer.
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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Shooting short-wavelength nonlinear optical materials with targeted balance performances in hydroxyborates through first-principles high-throughput screening

Inorg. Chem. Front., 2024, 11,7843-7852
DOI: 10.1039/D4QI02234C, Research Article
Chenxu Li, Abudukadi Tudi, Huanhuan Cheng, Qingyu Liu, Zhihua Yang, Shilie Pan
High-throughput screening of 222 hydroxyborates identified three as promising short-wavelength ultraviolet nonlinear optical. with phase-matching second harmonic generation capacity extending to the solar blind region (200–280 nm).
The content of this RSS Feed (c) The Royal Society of Chemistry




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Unraveling the Correlation between Biological Effects and Halogen Substituents in Cobalt bis(dicarbollide)

Inorg. Chem. Front., 2024, Accepted Manuscript
DOI: 10.1039/D4QI02296C, Research Article
Katarzyna Zakret-Drozdowska, Bożena Szermer-Olearnik, Waldemar Goldeman, Michalina Gos, Dawid Drozdowski, Anna Gągor, Tomasz M. Goszczyński
Over the past decade, considerable scientific attention has been given to adapting cobalt bis(dicarbollides) as innovative agents with various biomedical applications. Although the studied compounds show great potential in this...
The content of this RSS Feed (c) The Royal Society of Chemistry




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Nickel-catalyzed γ-alkylation of cyclopropyl ketones with unactivated primary alkyl chlorides: balancing reactivity and selectivity via halide exchange

RSC Adv., 2024, 14,12883-12887
DOI: 10.1039/D4RA02616K, Paper
Open Access
Zheng-Ying Wang, Shi-Zheng Liu, Cong Guo, Yi-Zheng Cheng, Qiang Li, Jianmin Dou, Dacheng Li
Nickel-catalyzed cross-electrophile coupling of cyclopropyl ketones and alkyl chlorides. High reactivity and selectivity can be achieved with sodium iodide as a cocatalyst that generates a low concentration of alkyl iodide via halide exchange.
The content of this RSS Feed (c) The Royal Society of Chemistry




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High performance electrochemical CO2 reduction over Pd decorated cobalt containing nitrogen doped carbon

RSC Adv., 2024, 14,13017-13026
DOI: 10.1039/D4RA01641F, Paper
Open Access
Shayan Gul, Fatima Nasim, Waheed Iqbal, Amir Waseem, Muhammad Arif Nadeem
Efficient electrocatalytic CO2 reduction reaction (eCO2RR) to various products, such as carbon monoxide (CO), is crucial for mitigating greenhouse gas emissions and enabling renewable energy storage.
The content of this RSS Feed (c) The Royal Society of Chemistry




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Formation of H-bonding networks in the solid state structure of a trinuclear cobalt(III/II/III) complex with N2O2 donor Schiff base ligand and glutaric acid as bridging co-ligand: synthesis, structure and DFT study

RSC Adv., 2024, 14,13200-13208
DOI: 10.1039/D3RA07697K, Paper
Open Access
Sovana Maity, Sudip Bhunia, Michael G. B. Drew, Rosa M. Gomila, Antonio Frontera, Shouvik Chattopadhyay
Formation of hydrogen bonding network in a trinuclear linear mixed-valence centrosymmetric cobalt(III)–cobalt(II)–cobalt(III) complex has been analyzed using DFT calculations.
The content of this RSS Feed (c) The Royal Society of Chemistry




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Manipur shows the herbal way to health

Manipur’s rich plant wealth is a gift to mankind that needs to be nurtured with care, says biotech entrepreneur Rajkumar Kishor




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The ‘golden fleece’ of Kutch lends sheen to the lives of tribal women

Dheberia embroidery with sheep wool empowers the Rabari pastoral community




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Lactobionic acid modified cobalt coordination polymer-coated peroxymonosulfate nanoparticles generate sulfate/hydroxy dual-radicals for targeted cancer therapy

J. Mater. Chem. B, 2024, Advance Article
DOI: 10.1039/D4TB01777C, Paper
Jiahui Li, Jiaxuan Li, Zelong Chen, Yichen Wan, Yi Wang, Zhichao Pei, Yuxin Pei
LCP NPs were prepared by forming a coordination polymer on peroxymonosulfate through the coordination between imidazole-2-carboxaldehyde and Co2+, then modified with lactobionic acid to improve the efficacy of sulfate/hydroxy dual-radical therapy.
To cite this article before page numbers are assigned, use the DOI form of citation above.
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An ultra-sensitive ammonia sensor based on a quartz crystal microbalance using nanofibers overlaid with carboxylic group-functionalized MWCNTs

Analyst, 2024, 149,5191-5205
DOI: 10.1039/D4AN01061B, Paper
Ahmad Hasan As'ari, Rizky Aflaha, Laila Katriani, Ahmad Kusumaatmaja, Iman Santoso, Rike Yudianti, Kuwat Triyana
Utilizing the specific interaction between carboxylic groups and ammonia gas has led to the development of an ultra-sensitive ammonia sensor based on a quartz crystal microbalance using nanofibers overlaid with carboxylic group-functionalized MWCNTs.
The content of this RSS Feed (c) The Royal Society of Chemistry




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Ballistic transport in sub-10 nm monolayer InAs transistors for high-performance applications

Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP03789H, Paper
Tianruo Xie, Yuliang Mao
The modelling of double gate MOSFETs of monolayer InAsH2 is shown in (a). The corresponding transfer characteristics are shown for (b) n-type and (c) p-type, in which various doping concentrations are chosen.
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