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Machine learning methods to predict the crystallization propensity of small organic molecules

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CrystEngComm, 2020, 22,2817-2826
DOI: 10.1039/D0CE00070A, Paper
Florbela Pereira
Machine learning algorithms were explored for the prediction of the crystallization propensity based on molecular descriptors and fingerprints generated from 2D chemical structures and 3D chemical structures optimized with empirical methods.
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Melting point–solubility–structure correlations in chiral and racemic model cocrystals

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CrystEngComm, 2020, 22,2766-2771
DOI: 10.1039/D0CE00014K, Paper
Ornella E. Y. Kilinkissa, Krishna K. Govender, Nikoletta B. Báthori
Comparison of chiral and racemic binary cocrystals showed that the chiral building block limits the formation of certain intermolecular interactions, decreases the packing efficiency, lowers the melting point and increases aqueous solubility.
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Supramolecular association of M2+⋯π induced by different electrostatic properties using naphthyl substituted β-diketonate complexes (metal = Cu, Pd, Pt)

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CrystEngComm, 2020, Advance Article
DOI: 10.1039/D0CE00416B, Communication
Takumi Kusakawa, Takayuki Goto, Akiko Hori
Expanded π-conjugated coordination complexes, [M(L2)2] (M = Cu2+, Pd2+, Pt2+; L2 = dinaphthoylmethanido−), were prepared and their unique electron contributions and electrophile/nucleophile characteristics were found due to the supramolecular associations.
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Mesoporogen-free synthesis of hierarchical HZSM-5 for LDPE catalytic cracking

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CrystEngComm, 2020, Accepted Manuscript
DOI: 10.1039/D0CE00255K, Paper
Yunhao Zang, Jinying Wang, Jianfeng Gu, Jiangying Qu, Feng Gao
Herein, a mesoporogen-free, and steam-assisted route is proposed to synthesize highly crystalline hierarchical HZSM-5 using Stöber silica spheres as the precursor. The effect of crystallization time on the morphology and...
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One-dimensional chains based on linear tetranuclear copper(I) units: reversible structural transformation and luminescence change

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CrystEngComm, 2020, Advance Article
DOI: 10.1039/D0CE00294A, Paper
Chih-Tung Yang, Xiang-Kai Yang, Ji-Hong Hu, Wei-Te Lee, Tsun-Ren Chen, Chih-Chieh Wang, Jhy-Der Chen
Two extended metal chains based on linear tetracopper units are reported, in which the bromide complex undergoes reversible structural transformation and luminescence change.
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Synthesis of the finger-like MoS2@VS2 micro-nano composite with enhanced field emission performance

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CrystEngComm, 2020, Accepted Manuscript
DOI: 10.1039/D0CE00347F, Paper
Yu Feng, Erwei Du, Shijing Gong, Ke Yu, Xiaofan Chen, Ziqiang Zhu
The MoS2@VS2 micro-nano composite was synthesized via a two-step hydrothermal method. The field emission properties of MoS2@VS2 micro-nano composite were investigated for the first time. The finger-like VS2 has a...
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Freezing-induced silk I crystallization of silk fibroin

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CrystEngComm, 2020, Accepted Manuscript
DOI: 10.1039/D0CE00360C, Paper
Xiufang Li, Qunmei Fan, Qiang Zhang, Shuqin Yan, Renchuan You
Thermal annealing strongly impacts the crystallization of proteins. Despite the fundamental importance for the crystallization of silk fibroin, the underlying crystallization kinetics of silk fibroin in freezing state has not...
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A digital workflow from crystallographic structure to single crystal particle attributes for predicting the formulation properties of terbutaline sulfate

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CrystEngComm, 2020, Advance Article
DOI: 10.1039/D0CE00026D, Paper
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Thai T. H. Nguyen, Robert B. Hammond, Ioanna D. Styliari, Darragh Murnane, Kevin J. Roberts
A detailed inter-molecular (synthonic) analysis of terbutaline sulfate, an ionic addition salt for inhalation drug formulation, is related to its crystal morphology, the surface chemistry of the habit faces and hence to its crystal surface energy.
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Outstanding Reviewers for CrystEngComm in 2019

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CrystEngComm, 2020, Advance Article
DOI: 10.1039/D0CE90053B, Editorial

We would like to take this opportunity to highlight the Outstanding Reviewers for CrystEngComm in 2019, as selected by the editorial team for their significant contribution to the journal.
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Design, screening, and properties of novel solvates of azoxystrobin based on isomorphism

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CrystEngComm, 2020, Accepted Manuscript
DOI: 10.1039/D0CE00204F, Paper
Zhi-Ping Shi, Guo-Bin Ren, Ming-Hui Qi, Zhong Li, Xiaoyong Xu
Based on reported isomorphism of Azoxystrobin (AZO) solvates, five novel AZO solvates, including dimethyl succinate solvate (AZO-DMS), ethyl butyrate solvate (AZO-EB), thiophene solvate (AZO-TP), furan solvate (AZO-FN), and 1,2-diethoxyethane solvate...
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The effect of deuteration-levels in solution and temperature on the segregation coefficient of deuterium content in rapid-grown K(DxH1-x)2PO4 crystals using Raman spectroscopy

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CrystEngComm, 2020, Accepted Manuscript
DOI: 10.1039/D0CE00386G, Paper
Jinxin Huang, Zongqi Wang, Bing Teng, Hong Liu, Xixi Zheng, Shaohua Ji
A series of K(DxH1-x)2PO4 (DKDP) crystals with different saturating temperature and deuteration levels were grown by point-seed rapid growth method. The correlation between deuterium segregation coefficient and temperature and deuterium...
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First Preparation of Microporous AFY-type MeAPO by Topotactic Pillaring of Lamellar Aluminophosphate Precursor

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CrystEngComm, 2020, Accepted Manuscript
DOI: 10.1039/D0CE00644K, Communication
Kazuyuki Maeda, Kentaro Wakui, Kyosuke Arakawa, Atsushi Kondo
Topotactic pillaring of lamellar aluminophosphate (ALPO) layers with zinc cations is used to prepare microporous zincoaluminophosphate (ZnAPO) with AFY-type framework for the first time. This approach should be promising for...
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Diminishing accessibility of electrophilic nickel(II) centres due to incorporation of a methylene spacer in the pendant side arm of a series of heterotrinuclear nickel(II)/sodium complexes: a DFT study using a homodesmotic equation

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CrystEngComm, 2020, 22,2970-2977
DOI: 10.1039/D0CE00251H, Paper
Prasanata Kumar Bhaumik, Abhisek Banerjee, Tamal Dutta, Sudipta Chatterjee, Antonio Frontera, Shouvik Chattopadhyay
The ethoxy groups have a dual effect in hindering the attack of the pseudo-halides on the nickel(II) centre and also in stabilizing the complex by intra-molecular interactions.
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Effect of dilution in a hydrothermal process and post-synthetic annealing on the tailoring of hierarchical ZnO nanostructures

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CrystEngComm, 2020, 22,3059-3069
DOI: 10.1039/D0CE00310G, Paper
Smriti Thakur, Sanjay K. Mandal
Morphology transformation and dimensionality change as a result of dilution and post-synthetic annealing are reported.
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Cocrystals/salt of 1-naphthaleneacetic acid and utilizing Hirshfeld surface calculations for acid–aminopyrimidine synthons

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CrystEngComm, 2020, 22,2978-2989
DOI: 10.1039/D0CE00106F, Paper
Utsav Garg, Yasser Azim, Aranya Kar, Chullikkattil P. Pradeep
Revisit of acid–aminopyrimidine synthons to explore the robustness in presence of linear hetrotetramer and heterotrimer synthon.
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Flange union at nanoscale: fabrication and formation mechanism

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CrystEngComm, 2020, 22,2914-2918
DOI: 10.1039/D0CE00244E, Paper
Shengliang Zhong, Honghong Zou, Yanhua Ji, Chenghui Zeng, Lei Wang, Yanhong Chen, Hualan Xu
Coordination polymer superstructures connected by a flange union with a good geometry were fabricated. Assembly, disassembly and reassembly process happened during the formation.
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Step-by-step: uncommon SCSC transformation accompanied by stepwise change in the binding of a particular ligand within a mononuclear complex upon stepwise desolvation

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CrystEngComm, 2020, 22,2895-2899
DOI: 10.1039/D0CE00379D, Communication
Andrey V. Gavrikov, Andrey B. Ilyukhin, Pavel S. Koroteev
Uncommon SCSC transformation when desolvation induces subtle changes within a mononuclear complex, namely a stepwise change in the binding of a particular ligand.
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Intrinsically porous molecular building blocks for metal organic frameworks tailored by the bridging effect of counter cations

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CrystEngComm, 2020, 22,2889-2894
DOI: 10.1039/D0CE00397B, Communication
Open Access
Peng Yang, Buthainah Alshankiti, Niveen M. Khashab
Intrinsically porous molecular building blocks are used for the rational design and construction of molecular-level controlled porous materials.
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A theoretical insight on the rigid hydrogen-bonded network in the solid state structure of two zinc(II) complexes and their strong fluorescence behaviors

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CrystEngComm, 2020, 22,3005-3019
DOI: 10.1039/D0CE00125B, Paper
Ipsita Mondal, Tanmoy Basak, Snehasis Banerjee, Shouvik Chattopadhyay
A reduced Schiff base used as a fluorescence chemo-sensor for selective detection of zinc(II). Strong fluorescence behaviors of two zinc(II) complexes are correlated with the presence of a rigid hydrogen-bonded network in their solid state structure.
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Lanthanide doped bismuth-based fluoride nanoparticles: controlled synthesis and ratiometric temperature sensing

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CrystEngComm, 2020, Accepted Manuscript
DOI: 10.1039/D0CE00435A, Paper
Pengpeng Lei, Ran An, Chengyu Li, Jing Feng, Hongjie Zhang
Bismuth-based nanoparticles, especially NaBiF4, have attracted extensive attention as hosts of lanthanides (Ln3+) ions and other luminescent ions in recent years. However, controllable synthesis of NaBiF4 nanoparticles remains a challenge....
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Modified Floating-Zone Crystal Growth of Mg4Ta2O9 and Its Scintillation Performance

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CrystEngComm, 2020, Accepted Manuscript
DOI: 10.1039/D0CE00388C, Paper
Dongsheng Yuan, Federico Moretti, Didier Perrodin, Gregory Bizarri, Tetiana Shalapska, Christophe Dujardin, Edith Bourret
Aiming to explore scintillator candidates for high-energy radiography, the environmentally friendly compound Mg4Ta2O9 was selected. Bulk crystals of good optical quality are needed to evaluate its scintillation performance against other...
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Mining the Cambridge Database for theoretical chemistry. Mi-LJC: a new set of Lennard-Jones–Coulomb atom–atom potentials for the computer simulation of organic condensed matter

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CrystEngComm, 2020, Advance Article
DOI: 10.1039/D0CE00334D, Paper
Angelo Gavezzotti, Leonardo Lo Presti, Silvia Rizzato
A novel, universal Lennard-Jones–Coulomb (LJC) atom–atom force field parametrization reproduces the experimental sublimation enthalpies of 377 molecular crystals drawn from the CSD.
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Biological activity tuning of antibacterial urotropine via co-crystallization: synthesis, biological activity evaluation and computational insight

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CrystEngComm, 2020, Advance Article
DOI: 10.1039/D0CE00226G, Paper
Nida Tabassum, Panayiotis C. Varras, Fiza Arshad, Muhammad I. Choudhary, Sammer Yousuf
Urotropine (1) is a synthetic heterocyclic antibacterial agent.
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Peculiarities of Br⋯Br bonding in crystal structures of polybromides and bromine solvates

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CrystEngComm, 2020, Advance Article
DOI: 10.1039/D0CE00288G, Paper
Anna V. Vologzhanina, Petr A. Buikin, Alexander A. Korlyukov
Analysis of supramolecular associates formed by Br⋯Br interactions in crystals of 204 polybromide and bromine-containing compounds has been carried out.
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Solvatomorphism and phase transformation of CL-20: probing properties and investigating mechanisms

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CrystEngComm, 2020, Advance Article
DOI: 10.1039/D0CE00059K, Paper
Bochen Pan, Zhanzhong Wang, Yichun Shen, Liangxiao Wei, Hongyuan Wei, Leping Dang
Five novel CL-20 solvates were prepared and fully characterized, and the solvate formation and phase transformation processes were systematically investigated.
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N-H···O Hydrogen Bonding to the Alkoxy Oxygen of a Carboxylic Ester Group: Crystal Structures of Methyl 2,6-Diaminobenzoate and Its Derivatives.

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Published On ::

CrystEngComm, 2020, Accepted Manuscript
DOI: 10.1039/D0CE00495B, Paper
John D. Wallis, Alun Christopher Garner, Songjie Yang
Methyl 2,6-diaminobenzoate and its bis-triphenylboron complex show hydrogen bonding from NH2 groups to both oxygen atoms of the carboxylic ester, and there is little difference in the lengths of these...
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Repurposing of the anti-HIV drug Emtricitabine as a hydrogen-bonded cleft for bipyridines via cocrystallization

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CrystEngComm, 2020, Accepted Manuscript
DOI: 10.1039/D0CE00474J, Communication
Gonzalo Campillo-Alvarado, Elizabeth Keene, Dale C. Swenson, Len R MacGillivray
We report supramolecular repurposing of Emtricitabine (FTC, trade name: Emtriva®), a blockbuster FDA-approved anti-HIV agent. FTC is revealed to act as a hydrogen-bonded cleft for bipyridine recognition. The supramolecular repurposing...
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Investigating the Melting Behaviour of Polymorphic Zeolitic Imidazolate Frameworks

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CrystEngComm, 2020, Accepted Manuscript
DOI: 10.1039/D0CE00408A, Paper
Open Access
Alice M Bumstead, María Laura Ríos Gómez, Michael Francis Thorne, Adam F. Sapnik, Louis Longley, Joshua Mark Tuffnell, Dean S Keeble, David A. Keen, Thomas Douglas Bennett
Recently, there has been growing interest in the amorphous states of metal–organic frameworks (MOFs). Particular focus has been given to melt-quenched MOF glasses. In this work, to improve our understanding...
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A crystalline solid adduct of sulfathiazole-amantadine: The first dual-drug molecular salt containing both antiviral and antibacterial ingredients

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CrystEngComm, 2020, Accepted Manuscript
DOI: 10.1039/D0CE00368A, Paper
Ling-Yang Wang, Yueming Yu, Ming-Chao Yu, Yan-Tuan Li, Zhi-Yong Wu, Cui-Wei Yan
The first molecular salt concurrently combining antibacterial drug sulfathiazole (SFZ) and antiviral constituent amantadine (ATD) is designed and successfully synthesized via salification strategy. The precise structure of the newly obtained...
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Strong stacking interactions at large horizontal displacements of tropylium and cyclooctatetraenide ligands of transition metal complexes: crystallographic and DFT study

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Published On ::

CrystEngComm, 2020, Accepted Manuscript
DOI: 10.1039/D0CE00501K, Paper
Dusan P Malenov, Snezana D Zaric
Cambrigde Structural Database search was performed in order to study stacking interactions of 7-membered tropylium ring and 8-membered cyclooctatetraenide (COT) ring, coordinated to transition metals via their π-electrons. The search...
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Unraveling atomic-scale crystallization and microstructural evolution of selective laser melted FeCrNi medium-entropy alloy

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CrystEngComm, 2020, Accepted Manuscript
DOI: 10.1039/D0CE00358A, Paper
Haotian Chen, Qihong Fang, Kun Zhou, Y. Liu, Jia Li
Selective laser melting (SLM) provides a flexibility to manufacture the components with complex structures. However, the unexpected crystallization and the dynamical microstructural evolution at atomic scale still remains unknown during...
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A Malayalam song from Italy to beat the pandemic

By www.thehindu.com
Published On :: Sat, 09 May 2020 14:56:28 +0530

As Italians sing on their balconies to keep their morale high, this priest renders 'Aayiram Kannumayi' from the 1984 film 'Nokketha Doorathu Kannum Nattu'


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More quarantine facilities to be arranged in Kasaragod

By www.thehindu.com
Published On :: Fri, 08 May 2020 19:29:45 +0530

1,851 rooms ready for expatriates: Minister


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Mahe MLA calls for stopping rail project

By www.thehindu.com
Published On :: Fri, 08 May 2020 22:28:08 +0530

V. Ramachandran, Mahe MLA, has urged the Puducherry Chief Minister to stop the semi high speed rail project from passing through Mahe. The MLA pointed


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State brings down infant mortality rate

By www.thehindu.com
Published On :: Fri, 08 May 2020 22:28:24 +0530

Figure falls to 7, as against the UN-set target of 8 for 2020


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KHS online challenges for teenagers

By www.thehindu.com
Published On :: Fri, 08 May 2020 22:43:25 +0530

To engage them in productive, safe activities


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5,000 acres of fallow land in capital to be used for farming

By www.thehindu.com
Published On :: Fri, 08 May 2020 22:49:34 +0530

Part of Subhiksha Keralam project launched by govt.


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State employs two teams to care for those coming in

By www.thehindu.com
Published On :: Fri, 08 May 2020 23:26:55 +0530

This is to tackle the challenges in the wake of an influx of people from abroad and other States


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Special flight brings 152 people from Riyadh to Karipur

By www.thehindu.com
Published On :: Fri, 08 May 2020 23:43:53 +0530

Eight from Karnataka, two from Tamil Nadu, rest from Kerala; 84 pregnant women among passengers


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Flight from Bahrain to bring home 177

By www.thehindu.com
Published On :: Fri, 08 May 2020 23:28:07 +0530

They will be cleared in batches of 30


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Stringent steps to curb rush at Muthanga check-post

By www.thehindu.com
Published On :: Fri, 08 May 2020 23:34:42 +0530

Several returnees found reaching facility without completing registration process


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India vs England, 3rd ODI

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Published On ::

Images from the second One-Day International between India and England in Rajkot.


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Hot lingerie on the hottest bods in the world!

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Published On ::

Lingerie giant Victoria's Secret hosted its annual showing on November 15 in Miani Beach, Florida. Take a look at the latest, hottest collection!


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India vs England, 3rd ODI

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Published On ::

Images from the second One-Day International between India and England in Rajkot.


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Study Abroad: File a winning application

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Published On ::

The GMAT is not the 'be all, end all' of an application.


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Current and forthcoming cricket schedule | rediff.com

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Current and forthcoming cricket schedule | rediff.com


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Boost your arousal during sex!

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Exercising pelvic floor muscles (PFMs) can enhance arousal and sensation during sex, according to an expert.


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Medicaid physician fees and access to care among children with special health care needs [electronic resource] / Pinka Chatterji, Sandra Decker, Jason U. Huh

By darius.uleth.ca
Published On ::

Cambridge, Mass. : National Bureau of Economic Research, 2020


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A method to construct geographical crosswalks with an application to US counties since 1790 [electronic resource] / Fabian Eckert, Andrés Gvirtz, Jack Liang, Michael Peters

By darius.uleth.ca
Published On ::

Cambridge, Mass. : National Bureau of Economic Research, 2020


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Confirmatory bias in health decisions [electronic resource] : evidence from the MMR-Autism controversy / Mengcen Qian, Shin-Yi Chou, Ernest K. Lai

By darius.uleth.ca
Published On ::

Cambridge, Mass. : National Bureau of Economic Research, 2020


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