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A time-independent, variational method for studying the photodissociation of triatomic molecules

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Phys. Chem. Chem. Phys., 2024, 26,27519-27529
DOI: 10.1039/D4CP02771J, Paper
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  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Marco Pezzella, Georgi Mitev, Sergei N. Yurchenko, Jonathan Tennyson, Alexander O. Mitrushchenkov
The photodissociation of molecules is becoming an increasingly important factor to consider in the evolution of exoplanets' atmospheres orbiting around UV-rich stars, as it leads to the enrichment of atmospheric complexity.
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Experimental and theoretical study of the Sn–O bond formation between atomic tin and molecular oxygen

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Phys. Chem. Chem. Phys., 2024, 26,27763-27771
DOI: 10.1039/D4CP03687E, Paper
Iakov A. Medvedkov, Anatoliy A. Nikolayev, Shane J. Goettl, Zhenghai Yang, Alexander M. Mebel, Ralf I. Kaiser
In this article, we combine state-of-art electronic structure calculations and crossed beam experiments to expose the reaction dynamics of 120Sn(3Pj) + 16O2(X3Σ−g) → 120Sn16O(X1Σ+) + 16O(3P) reaction that involve extensive ISC.
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First-principles study on the lithiation process of amorphous SiO anode for Li-ion batteries with Bayesian optimization

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Phys. Chem. Chem. Phys., 2024, 26,27561-27566
DOI: 10.1039/D4CP02533D, Paper
Ryoya Shintaku, Tomoyuki Tamura, Shogo Nogami, Masayuki Karasuyama, Takakazu Hirose
Bayesian optimization allows theoretical investigation of the lithiation process of amorphous SiO anode materials for lithium (Li) ion batteries (LIBs).
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Experimental and simulation study of reverse micelles formed by aerosol-OT and water in non-polar solvents

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Phys. Chem. Chem. Phys., 2024, 26,27772-27782
DOI: 10.1039/D4CP03389B, Paper
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Angie Mat'usová, Georgina Moody, Peter J. Dowding, Julian Eastoe, Philip J. Camp
Small-angle neutron scattering and molecular dynamics simulations are used to characterise aerosol-OT reverse micelles. Simulations capture spontaneous self-assembly, compare favourably with experiments, and give microscopic information.
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Optimization of preparation conditions and design of device configurations for Cu3AsS4 solar cells: a combined study of first-principles calculations and SCAPS-1D device simulations

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Phys. Chem. Chem. Phys., 2024, Accepted Manuscript
DOI: 10.1039/D4CP03392B, Paper
Yi Huang, Changqing Lin, Yang Xue, Bingyuan Huang, Dan Huang
Former studies have investigated the band structure and optoelectronic properties of Cu3AsS4 and suggested that it is a promising photovoltaic (PV) absorber. However, its power conversion efficiency (PCE) from experiments...
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Exploring the electrochemical properties and lithium insertion mechanisms in akaganeite (β-FeOOH) – a combined DFT/experimental study

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Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP02947J, Paper
Paulo Roberto Garcês Gonçalves, Heitor Avelino De Abreu, Luciano Andrey Montoro, Gabriela Cordeiro Silva, Angela de Mello Ferreira, Hélio Anderson Duarte
Unveiling the unique charge/discharge characteristics of akaganeite offers valuable insights into electron transfer mechanisms through experimental and DFT calculations.
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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

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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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The decisive role of Au in CO diffusion on Pt surfaces: a DFT study.

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Phys. Chem. Chem. Phys., 2024, Accepted Manuscript
DOI: 10.1039/D4CP03618B, Paper
Ana Lucia Reviglio, Paula Sofia Cappellari, German Jose Soldano, Marcelo Mario Mariscal, Gabriel Angel Planes
The modification of metallic surfaces with adsorbed atoms of a second metal is presented as an ideal method for producing electrocatalysts. In this work, we examined the role of Au...
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First-principles study on stability, electronic and optical properties of 2D SbXY (X=Se/Te, Y=I/Br)Janus layers

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Phys. Chem. Chem. Phys., 2024, Accepted Manuscript
DOI: 10.1039/D4CP04077E, Paper
Anjana E Sudheer , Amrendra Kumar, Tejaswini G, Muthu Vallinayagam, Matthias Posselt, Matthias Zschornak, Chinnathambi Kamal, D. Murali
Motivated by the exceptional optoelectronic properties of 2D Janus layers (JLs), we explore the properties of group Va antimony-based JLs SbXY (X=Se/Te, Y=I/Br). From the Bader charges, the elec-tric dipole...
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Intermolecular Hydrogen Bonding Delineates Stability of Non-canonical Adenine Base Pairs: A First-Principles Study

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Phys. Chem. Chem. Phys., 2024, Accepted Manuscript
DOI: 10.1039/D4CP02875A, Paper
Nicholas Adu-Effah, Nabanita Saikia
Non-canonical nucleobase pairs differ from canonical Watson-Crick (WC) pairs in their hydrogen bonding patterns. This study uses density functional theory with empirical dispersion correction to examine the stability and electronic...
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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

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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

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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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Rationalizing polymorphism with local correlation-based methods: a case study of pnictogen molecular crystals

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Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP03697B, Paper
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Ahmet Altun, Eduardo Schiavo, Michael Mehring, Stephan Schulz, Giovanni Bistoni, Alexander A. Auer
Combined Hartree–Fock plus London Dispersion (HFLD) and fragment-pairwise Local Energy Decomposition (fp-LED) enables computation of lattice energies, their breakdown into pairwise terms, and assessment of relative stability sources in polymorphs.
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Simulation study of the conformation and dynamics of substrate-supported ring and linear polymer films

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Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP02794A, Paper
Jianhua Huang, Hongzhu Ji, Jin Zhang, Zhunpeng Wang
Ring polymers in substrate-supported films exhibit stronger adsorbability, less deformation, and similar dynamics suppression compared to linear polymers.
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Structure and dynamics of aqueous VOSO4 solutions in conventional flow through cell design: a molecular dynamics simulation study

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Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP02934H, Paper
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Anwesa Karmakar
A theoretical model has been proposed to study the structure and dynamics of aqueous vanadyl sulfate (VOSO4) solution used in the conventional flow (CF) through cell design operating under varying thermodynamic conditions.
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Scientists study our world / by Harold Morris

By darius.uleth.ca
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Morris, Harold, author


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Unveiling the influence of oxidation state and heavy atom effects in chalcogen group on boron centered D(X)BNA core: a computational study on RTP versus TADF

By pubs.rsc.org
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Mol. Syst. Des. Eng., 2024, Advance Article
DOI: 10.1039/D4ME00131A, Paper
Ramalingam Mahaan, Murugesan Panneerselvam, Luciano T. Costa, Aruljothy John Bosco
The effects of heavy atoms and oxidation states in chalcogen groups on D(X)BNA cores, combined with substitutions of weak and strong donors, led to the identification of potential TADF and RTP molecules among the 14 molecules.
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Depolymerization mechanism of MgO on a silicate microstructure under different CaO contents: a theoretical and experimental study

By pubs.rsc.org
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New J. Chem., 2024, 48,7480-7488
DOI: 10.1039/D4NJ00454J, Paper
Maierhaba Abudoureheman, Lanzhen He, Fangru Ma, Bo Wei, Jianjiang Wang, Quan Zhu, Hong Yao
The mechanism of the effect of MgO on the microstructure depolymerization of Zhundong coal ash under the condition of different CaO contents was studied using molecular dynamics simulation and experimental methods.
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Ultrasound-assisted ionic liquid-mediated green method for synthesis of 1,3-diphenylpyrazole-based spirooxindolopyrrolizidines, their anti-tubercular activity, molecular docking study and ADME predictions

By pubs.rsc.org
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New J. Chem., 2024, Accepted Manuscript
DOI: 10.1039/D4NJ00563E, Paper
Sravanthi Baddepuri, G. Rama Krishna, Jyothi Kumari, Sriram Dharmarajan, Srinivas Basavoju
The aim of the study is to develop the synthesis of a novel series of potent anti-tubercular (anti-TB) activity of 1,3-diphenylpyrazole-based spirooxindolopyrrolizidine derivatives via an efficient green approach achieved by...
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Mg–Al LDH nanosheets as a nanotechnological tool in agriculture: an exploratory toxicity evaluation study

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Environ. Sci.: Nano, 2024, Advance Article
DOI: 10.1039/D3EN00733B, Paper
Rafael Salinas-Jiménez, Gloria Vera, Mariola Tobar, Jeimy Moscote, Giovana Acha, Ariel Herrera-Vásquez, Diego Rojas-Rivera, Elena A. Vidal, Andrea Miyasaka Almeida, Manuel Ahumada
The possible toxicity effect of Mg–Al LDH nanosheets was evaluated on some agricultural target organisms. Overall, nanoparticle innocuity was observed at the tested concentrations, showing a low risk of toxicity for its agricultural implementation.
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Study on growth technology and optical properties of large size and high quality methylamine lead bromide single crystals

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CrystEngComm, 2024, 26,2003-2008
DOI: 10.1039/D4CE00028E, Paper
Yuanlong Sun, Yundong Ma, Xiangting Li, Ziyu Hu, Guozong Zheng
As a new generation of photoelectric materials, organic–inorganic halide perovskites have been widely used in photodetectors, solar cells and other fields, but most of the current mainstream applications are thin film materials.
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Study on Raman scattering spectroscopy of Mn-doped GaN grown by the ammonothermal method

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CrystEngComm, 2024, 26,2166-2171
DOI: 10.1039/D4CE00093E, Paper
Wenhao Lu, Tengkun Li, Guoqiang Ren, Zhenghui Xia, Kaihe Xie, Shaozhe Li, Liangkun Shen, Ke Xu
Mn-doped GaN crystals of a-plane and (11−22) plane were grown by the ammonothermal method.
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Serious criminal cases take over two years to conclude: study

By www.thehindu.com
Published On :: Tue, 15 Nov 2016 00:00:00 +0530


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Researchers discover alternate method to study changes during DNA replication process

By www.newkerala.com
Published On :: Thu, 17 Oct 2024 17:58:01 +0530


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IIT Madras, ISRO to study spacecraft & launch vehicle-related thermal management

By www.newkerala.com
Published On :: Mon, 11 Nov 2024 18:08:02 +0530


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AI agents more effective than GenAI for enterprise productivity: Deloitte study

By www.thehindubusinessline.com
Published On :: Sun, 10 Nov 2024 10:27:39 +0530

The study says that GenAI use cases have mostly been limited to standalone applications


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Selective synthesis of an elusive C-functional bis-cyclam and study of its inhibition of the CXCR4 chemokine receptor

By pubs.rsc.org
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Org. Biomol. Chem., 2024, 22,3059-3067
DOI: 10.1039/D3OB02050A, Paper
Marie M. Le Roy, Sandra Claes, Nathalie Saffon-Merceron, Dominique Schols, Thibault Troadec, Raphaël Tripier
A rare example of C,C'-linked bis-cyclam has been synthesized with controlled manner in mild conditions thanks to the “bis-aminal” tool, and its good CXCR4-recognition properties could be demonstated in vitro.
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Indian aviation: A study in paradox

By www.thehindubusinessline.com
Published On :: Sun, 05 Sep 2021 17:15:12 +0530

Accurate reading of the market is critical


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Dietary restriction or good genes: new study tries to unpack which has greater impact on lifespan

By www.thehindu.com
Published On :: Mon, 21 Oct 2024 16:50:20 +0530

If we know that genetics and lifestyle affect how long you live, which one is more important? And how do they interact?


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Over 77 per cent of India’s children lack WHO-suggested diversity in diet, study finds

By www.thehindu.com
Published On :: Wed, 23 Oct 2024 16:38:03 +0530

The states of Uttar Pradesh, Rajasthan, Gujarat, Maharashtra and Madhya Pradesh reported the highest levels of inadequate diversity in children's diets -- all above 80 per cent -- while Sikkim and Meghalaya were the only two to report an under-50 per cent prevalence


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World Stroke Day: NIMHANS study finds that part of sleep apnoea burden is a consequence of stroke

By www.thehindu.com
Published On :: Wed, 30 Oct 2024 07:00:00 +0530

Most patients with stroke are not evaluated for sleep apnea; this is an issue that needs to be addressed by the scientific community, doctors at NIMHANS, Bengaluru said


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Following WHO guidelines for sodium content in packaged food could prevent 3 lakh deaths in India in 10 years: study

By www.thehindu.com
Published On :: Fri, 01 Nov 2024 16:35:02 +0530

Additionally, about 1.7 million new cardiovascular disease cases and 7,00,000 new chronic kidney disease cases could be prevented compared to current practices, the study said


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Pien Chih-lin : a study in modern Chinese poetry / Lloyd Haft.

By encore.st-andrews.ac.uk
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Dordrecht, Holland ; Cinnaminson, N.J. : Foris Publications, 1983.


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Teaching study skills and supporting learning / Stella Cottrell.

By encore.st-andrews.ac.uk
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Basingstoke : Palgrave, 2001.


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Belize : country environmental profile : a field study / by Gary Hartshorn [and others].

By encore.st-andrews.ac.uk
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Belize City, Belize : Robert Nicolait & Associates Ltd., 1984.


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Malta, a case study in international cross-currents : proceedings of the First International Colloquium on the history of the Central Mediterranean, held at the University of Malta, 13-17 December, 1989 / edited by Stanley Fiorini, Victor Mallia-Milanes.

By encore.st-andrews.ac.uk
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[Msida] : Malta Historical Society, Foundation for International Studies, University of Malta, 1991.


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A comprehensive study on the halogenation effect of non-fullerene acceptors for photovoltaic application

By pubs.rsc.org
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Mater. Chem. Front., 2024, 8,3643-3652
DOI: 10.1039/D4QM00648H, Research Article
Jing Peng, Lijiao Ma, Huixue Li, Guanlin Wang, Zhihao Chen, Feiwu Chen, Jianhui Hou, Shaoqing Zhang
Four small-molecule acceptors with the same conjugated backbone but different terminal halogen substituents (F, Cl, Br, I) were developed, the effects of these halogens on film morphology and optoelectronic performance were systematically studied.
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Isomer effect study of pyridinium-type cationic fluorophores: multiple functions and internal optical mechanisms

By pubs.rsc.org
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Mater. Chem. Front., 2024, 8,3790-3798
DOI: 10.1039/D4QM00578C, Research Article
Yasong Cao, Caili Zhang, Zhonghua Zhao, Haowen Huang, Jiatong Xu, Richao Shen, Cheng Zeng, Jiawei Lv, Ziqiang Lei, Hengchang Ma
Reliable, reasonable isomer effect study based on pyridinium-type cationic fluorophores of o-, m-, and p-TPA-Pyr-BP.
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Study shows how human memory works, gets stored

By www.newkerala.com
Published On :: Sat, 09 Nov 2024 14:20:01 +0530


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Limit high-fat dairy foods in the diet to ward off fatty liver disease risk: Study

By www.newkerala.com
Published On :: Sun, 10 Nov 2024 09:16:05 +0530


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Want to age well? A good night's sleep may be the key: Study

By www.newkerala.com
Published On :: Mon, 11 Nov 2024 16:54:02 +0530


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This common heart drug may be unnecessary, lead to depression in some patients: Study

By www.newkerala.com
Published On :: Mon, 11 Nov 2024 20:06:01 +0530


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New antibody could be promising cancer treatment: Study

By www.newkerala.com
Published On :: Tue, 12 Nov 2024 17:24:02 +0530


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Almonds could reduce belly fat: study

By www.thehindu.com
Published On :: Sat, 10 Jan 2015 13:31:41 +0530


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Gorilla origins of two AIDS virus lineages confirmed: Study

By www.thehindu.com
Published On :: Tue, 03 Mar 2015 12:48:43 +0530

Previous research found that groups M and N of the HIV-1 virus originated in geographically distinct chimpanzee communities in southern Cameroon, but origins of groups O and P remained uncertain till now.


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Blueberries may help beat Alzheimer’s: study

By www.thehindu.com
Published On :: Mon, 14 Mar 2016 13:19:45 +0530

Researcher says the 'super fruit ' can have a real benefit in improving memory and cognitive function in some older adults


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Diabetes drug may raise bladder cancer risk: study

By www.thehindu.com
Published On :: Thu, 31 Mar 2016 14:31:16 +0530

Compared with no thiazolidinedione use, pioglitazone associated with an overall 63 p.c. increased risk


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Fathers can help prevent obesity in children: study

By www.thehindu.com
Published On :: Mon, 04 Jul 2016 18:10:11 +0530

Young adults, who grew up in stable families with quality parental relationships, more likely to have healthy diet, activity and sleep behaviours, and less likely to be obese.


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Compound in turmeric may treat colon cancer: study

By www.thehindu.com
Published On :: Sat, 23 Jul 2016 14:51:23 +0530

Researchers from Saint Louis University in the United States have said that curcumin, an active ingredient in the spice, holds promise in treating such cancers.


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Novel drug compound inhibits skin cancer in mice, finds study

By www.thehindu.com
Published On :: Fri, 12 Aug 2016 03:50:52 +0530


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