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Mixed quantum/classical theory for rotationally inelastic scattering of identical collision partners revised

Phys. Chem. Chem. Phys., 2024, 26,27567-27582
DOI: 10.1039/D4CP02806F, Paper
D. Bostan, B. Mandal, D. Babikov
When the tested system is artificially forced to follow the same collision path in indistinguishable and distinguishable treatments, all the differences between the results of the two treatments disappear.
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DFT rationalization of the mechanism and selectivity in a gold-catalyzed oxidative cyclization of diynones with alcohols

Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP01700E, Paper
Guowei Yan, Ji Ma, Simeng Qi, Alexander M. Kirillov, Lizi Yang, Ran Fang
The mechanism, regioselectivity, and chemoselectivity in a gold-catalyzed oxidative cyclization of diynones with alcohols to give furan-3-carboxylate derivatives were explored by density functional theory (DFT).
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Effects of surface oxygen vacancy on CO2 adsorption and its activation towards C2H4 using metal (Cu, Pd, CuPd) cluster-loaded TiO2 catalysts: A first principles study

Phys. Chem. Chem. Phys., 2024, Accepted Manuscript
DOI: 10.1039/D4CP03507K, Paper
Sajjad Hussain, Lina Zhang, Zhengzheng Xie, Jianjun Yang, Qiuye Li
The conversion of the highly selective CO2 reduction reaction (CO2RR) into desired value-added multicarbon compounds, like C2H4, is crucial, but it is mainly constrained by high energy barrier for C-C...
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A Comprehensive Guide for Accurate Conformational Energies of Microsolvated Li+ Clusters with Organic Carbonates

Phys. Chem. Chem. Phys., 2024, Accepted Manuscript
DOI: 10.1039/D4CP03487B, Paper
Arseniy A. Otlyotov, Andrey Moshchenkov, Timofey P. Rozov, Anna A. Tuma, Alexander S. Ryzhako, Yury Minenkov
Organic carbonates and their mixtures are frequently used in electrolyte solutions in lithium-ion batteries. Rationalization and tuning of the related Li+ solvation processes are rooted in the proper identification of...
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Multi-scale study on the electrochemical behavior and corrosion mechanism of 5083 aluminum alloy with different microstructures in a NaCl environment

Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP03380A, Paper
Zhijie Dai, Zhengbing Xiao, Dahong Zhao, Sunhang Xiao, Yuanchun Huang, Qingsong Dai
Multi-scale study on the electrochemical behavior and corrosion mechanism of 5083 aluminum alloy with different microstructures in a NaCl environment.
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Investigating Ni nanoparticles on CeO2 for methane dissociation: a comparative study of theoretical calculations and experimental insights

Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP01324G, Paper
Takaya Fujisaki, Yuta Tsuji, Phuc Hoan Tu, Tin Chanh Duc Doan, David S. Rivera Rocabado, Aleksandar Tsekov Staykov, Keiji Yashiro, Yusuke Shiratori
CeO2 supported with Ni nanoparticles has emerged as a promising catalyst for enhancing the efficiency of dry reforming of methane (DRM) reaction.
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Radiolytic degradation of selective actinide extractants from the bis-1,2,4-triazine family in cyclohexanone solutions

Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP02623C, Paper
Adrian Sulich, Jan Grodkowski, Krzysztof Bobrowski
Absorption spectra of transients derived from bis-1,2,4-triazine ligands in cyclohexanone solutions mimicking the extraction system studied by pulse radiolysis. The addition of benzophenone and saturation by O2 protect ligands from radiation damage.
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How climate change has helped vineyards in Britain thrive

Discover the rise of English wines, from picturesque vineyards to award-winning bottles, amidst a changing climate and growing acclaim



  • Life & Style

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For a clean and clear agreement of sale

Whether you are purchasing a site for construction of a house or an apartment from a builder, the sale agreement is a document that you will need to scrutinise minutely before signing, says Preenand P.



  • Q & A

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A clear picture on bridge loans



  • Q & A

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Climbing up the wall

Vertical gardens can breathe life into smaller urban spaces. Teja Lele Desai finds out how




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How to Survive a Client Meeting When They Say ‘Make It Pop’!!!!

As a graphic designer, you've probably heard the three little words that can strike terror into the hearts of even the most seasoned creatives: “Make it pop.” These words are so vague, so void of meaning, yet so charged with expectation that they deserve their own horror film.




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Organohypervalent heterocycles

Chem. Soc. Rev., 2024, Advance Article
DOI: 10.1039/D2CS01055K, Review Article
Ravi Kumar, Toshifumi Dohi, Viktor V. Zhdankin
This review summarizes structural and synthetic aspects of heterocyclic molecules incorporating an atom of a hypervalent main-group element. The higher thermal stability of hypervalent heterocycles, as compared to their acyclic analogs, adds special feature to their chemistry.
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Protein misfolding and amyloid nucleation through liquid–liquid phase separation

Chem. Soc. Rev., 2024, Advance Article
DOI: 10.1039/D3CS01065A, Review Article
Semanti Mukherjee, Manisha Poudyal, Kritika Dave, Pradeep Kadu, Samir K. Maji
Protein misfolding and amyloid aggregation, linked to neurodegenerative diseases, can result from liquid–liquid phase separation (LLPS) and a subsequent liquid-to-solid transition. This represents LLPS as a generic mechanism in amyloid nucleation.
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Selective C(aryl)–O bond cleavage in biorenewable phenolics

Chem. Soc. Rev., 2024, Advance Article
DOI: 10.1039/D3CS00570D, Review Article
Gilles De Smet, Xingfeng Bai, Bert U. W. Maes
Selective removal of the hydroxy, methoxy or both groups in biorenewable oxygenated arenes (derived from lignin depolymerization) provides, respectively, anisoles, phenols and benzenes.
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Recycling of spent lithium-ion batteries for a sustainable future: recent advancements

Chem. Soc. Rev., 2024, Advance Article
DOI: 10.1039/D3CS00898C, Review Article
Open Access
Basanta Kumar Biswal, Bei Zhang, Phuong Thi Minh Tran, Jingjing Zhang, Rajasekhar Balasubramanian
A critical review of the recent developments in the recycling of spent Li-ion batteries using five major technologies (direct recycling, pyrometallurgy, hydrometallurgy, bioleaching and electrometallurgy) and evaluation of their sustainability.
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Red Bull F1 boss Christian Horner cleared following probe

“The independent investigation into the allegations made against Mr. Horner is complete, and Red Bull can confirm that the grievance has been dismissed,” said Red Bull GmbH




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McLaren’s quest to reclaim its glory days is well on track

After a dismal decade of underperformance, Formula One’s second-most-successful team has begun to turn things around. A runner-up finish this season, which is well within reach, will mark a definite inflection point in its protracted bid to rejoin the grid’s elite




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Unfazed by fire in McLaren’s facility, Norris edges Verstappen for pole at Spanish GP

Lando Norris has snatched pole position from Max Verstappen during qualifying for the Spanish Grand Prix




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Jagan declared the winner after dead-heat in Pro-Stock 165cc Open




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F1: Lando Norris takes Hungary pole in McLaren front row lockout

Lando Norris leads Oscar Piastri in McLaren qualifying one-two; Verstappen comes third




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Leclerc starts on pole for Belgian Grand Prix

"I definitely did not expect that this weekend but with the tricky conditions we could do something above our expectations," said Leclerc.




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Max Verstappen says he’s closer to the end of his F1 career than the start

Max Verstappen celebrates 200 F1 races and hints at retirement before No. 400, keeping future options open




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A humdinger looms in the three-day Indian National Motorcycle Racing Championship

The contenders across all categories are closely bunched as the fourth round of the INMRC gets under way on September 6




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Indian National Motorcycle Racing Championship | Chiranth Vishwanath secures two pole positions




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Leclerc qualifies on pole for the Azerbaijan GP while title challenger Norris 17th

Charles Leclerc has qualified on pole position for the Azerbaijan Grand Prix




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Oscar Piastri, McLaren big winners at Azerbaijan Grand Prix

Charles Leclerc (Ferrari) started from the pole position but Piastri made his move at the start of lap 20, after the drivers' lone pit stop, with a bold decision to pass Leclerc.




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Singapore GP: Norris puts McLaren on top in, Russell crashes

Verstappen, 59 points ahead of closest rival Norris with seven rounds remaining, was 1.294 seconds off the pace with team mate Sergio Perez eighth at the winding Marina Bay street circuit




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National Motorcycle Racing Championship set for grand climax at MIC

Over 100 entrants, representing 19 teams, will vie for top honours across 19 races at MRF MMSC FMSCI Indian National Motorcycle Racing Championship in Chennai on October 4




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Sarthak Chavan clinches maiden National crown




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Mercedes Benz launches the new E-Class LWB business sedan

Mercedes-Benz India has launched the much-anticipated all-new E-Class Long Wheelbase Known for its impeccable blend of luxury, technology, and comfort, the E-Class remains the most successful luxury sedan in India, cementing its legacy as the longest-running production car in the Indian market since its introduction in 1995.




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McLaren warns of 'massive consequences' if Red Bull broke rules

Red Bull have confirmed the presence of a ride-height device in their cars but said it could not be accessed once the cars were fully assembled




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Everything you need to know about India’s first high-voltage e-motorcycle Raptee.HV T30

This Chennai-based startup has introduced the country’s first high-voltage electric two-wheeler, a machine that merges electric car technology with motorcycle performance




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Honda Motorcycle and Scooter India unveils India’s first 300cc flex-fuel bike 

Honda Motorcycle &and Scooter India has launched the new CB300F Flex-Fuel, marking a notable step towards environmentally friendly mobility solutions in India. The motorcycle is India’s first 300cc flex-fuel vehicle and aligns with the country’s broader goals of promoting greener technologies. 




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Verstappen's Brazil victory silences critics, impresses rivals as he closes in on 4th F1 title

Max Verstappen delivered one of the best performances of his career to move up from 17th at the start and clinch victory




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Paris Olympics 2024: I watch clips of my goals to boost confidence ahead of debut, says Sukhjeet Singh

Sukhjeet Singh is one of the five debutants — Sanjay, Abhishek, Rajkumar Pal, and Jarmanpreet Singh — who have joined the 11 members of Tokyo Olympic bronze medalist team for the Paris Games.




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‘We are for Hockey’ Club at the forefront of promoting women’s hockey in Tamil Nadu

The ‘We are for Hockey’ Trophy for schools, colleges and clubs has attracted 16 teams from different parts of the state




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Men’s hockey: Sreejesh’s saves were nothing short of miracle, we can win gold at Paris Olympics, says Dhanraj Pillay

As soon as Rajkumar Pal scored the winning goal in the shoot-off, an emotional Dhanraj, glued to the TV at home, jumped in joy.




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India defeats Spain 2-1 to clinch second consecutive bronze medal at Paris Olympics

The bronze medal was indeed a fitting farewell for the goalkeeper P.R. Sreejesh. India wins back-to-back medals in hockey after 52 years.




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Harmanpreet to lead as Indian hockey embarks on new Olympic cycle in post-Sreejesh era

HI names the squad for Asian Champions Trophy




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Asian Champions Trophy semifinal: In-form India clear favourites against Korea

It has been a commanding performance from the Indians as they excelled in every department — be it forwardline, midfield or defence.




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Asian Champions Trophy final: India edges past China 1-0; clinches record-extending fifth title

It was the record-extending fifth Asian Champions Trophy title for India.




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Maharashtra edges BPCL in a thriller

Playing in the tournament for the first time, Maharashtra came roaring back from being 0-2 and then 1-3 down




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Railways enters semifinals with a hard-fought win over BPCL




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HOCKEY | IOC weathers Army’s sustained challenge to make the title clash

MCC-MURUGAPPA GOLD CUP | Defending champion Railways blanks Odisha thanks to Joginder’s hat-trick




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CBSE introduces course in finance for classes 9, 10

Schools must have sufficient PCs with Net connection




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Classes have begun, but where are the teachers?

Schools reopened more than a month ago




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Students block road, demand classrooms in Dharmapuri




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Ban the use of cane in classroom




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School on Raj Bhavan premises faces closure, students worried

Governor’s office has sent a request to shift children to other schools.