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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

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

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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Targeted crystal growth of uranium gallophosphates via the systematic exploration of the UF4–GaPO4–ACl (A = Cs, Rb) phase space

CrystEngComm, 2020, 22,3020-3032
DOI: 10.1039/D0CE00343C, Paper
Christian A. Juillerat, Vladislav V. Klepov, Mark D. Smith, Hans-Conrad zur Loye
The flux synthesis of a uranium gallophosphate and a uranium gallate, Cs4[UO2Ga2(PO4)4] and Cs2UO2Ga2O5, and 4 uranium phosphates, [Rb2Rb3.93Cl0.93][(UO2)5(PO4)5], Rb11[(UO2)8(PO4)9], Rb7.6[(UO2)8O8.6F0.4(PO4)2], and Rb6[(UO2)5O2(PO4)4], is reported.
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Enhanced near-infrared luminescence in Ln2Cd2 (Ln = Nd, Yb) heterotetranuclear complexes

CrystEngComm, 2020, Advance Article
DOI: 10.1039/D0CE00341G, Paper
Yue Qi, Ou Sun, Yanyan Zhou, Yuan Yao, Zhenyu Cheng, Ting Gao, Hongfeng Li
Due to the effect of the combination of the rigid structure and synergistic interactions of two ligands on energy transfer, the Cd–Ln complexes show excellent NIR luminescence properties with the QYs reaching 0.34% for Nd3+ and 2.13% for Yb3+.
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Hydrothermal synthesis and tunable up-conversion white luminescence properties of KSc(MoO4)2:Ln3+ (Ln = Yb, Er, Tm and Ho) crystals

CrystEngComm, 2020, Advance Article
DOI: 10.1039/D0CE00253D, Paper
Yini Mao, Li Jiang, Pengfei Xian, Qiongfen Fu, Shanshan Hu, Jun Yang
Pure hexagonal phase KSc(MoO4)2 crystals with a hexagonal block shape were successfully synthesized via a one-step hydrothermal method.
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Co-Inclusion of cyclic ethers and chloroform by a macrocycle with benzophenone-3,3',4,4'-tetracarboxylic diimide units

CrystEngComm, 2020, 22,2964-2969
DOI: 10.1039/D0CE00221F, Paper
Masahide Tominaga, Kosuke Mizuno, Haruka Yamamoto, Tadashi Hyodo, Kentaro Yamaguchi
Crystallization of a diimide-based macrocycle having adamantane parts and several cyclic ethers in chloroform provided inclusion crystals, where both guests were cooperatively accommodated within inner spaces between the macrocycles.
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An X-shaped cyano–carbonyl interaction on the polar surface of (cyanoacetyl)hydrazones

CrystEngComm, 2020, Advance Article
DOI: 10.1039/D0CE00359J, Communication
Zhenfeng Zhang
An X-shaped CN⋯CO interaction, which plays a critical role in dictating the molecule conformation and crystal packing patterns, has been found to occur on the polar surface of (cyanoacetyl)hydrazones, and is rationalized by density functional theory calculations.
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The different magnetic relaxation behaviors in [Fe(CN)6]3− or [Co(CN)6]3− bridged 3d–4f heterometallic compounds

CrystEngComm, 2020, 22,2998-3004
DOI: 10.1039/D0CE00039F, Paper
Ruirui Wang, Haili Wang, Juan Wang, Feifei Bai, Yue Ma, Licun Li, Qinglun Wang, Bin Zhao, Peng Cheng
For the isomorphic tetranuclear 3d–4f compounds constructed by [M(CN)6]3− linking LnIII-Schiff-base units, the diamagnetic CoIII ions in the system could suppress QTM effectively and obtain a field-induced SMMs behavior.
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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

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

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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Solution and calorimetric thermodynamic study of a new 1:1 sulfamethazine – 3- methylsalicylic acid co-crystal

CrystEngComm, 2020, Accepted Manuscript
DOI: 10.1039/D0CE00498G, Paper
Dipali Ahuja, Michael Svärd, Matteo Lusi, Ake Rasmuson
A new 1:1 co-crystal of sulfamethazine (API, SMT) and 3-methylsalicylic acid (coformer, 3mSA) has been synthesized and its crystal structure solved by single crystal X-ray diffraction (XRD). The co-crystal has...
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3C–, 4H–, and 6H–SiC crystal habitus and interfacial behaviours in high temperature Si-based solvents

CrystEngComm, 2020, Accepted Manuscript
DOI: 10.1039/D0CE00521E, Paper
Taka Narumi, Didier Chaussende, Takashi Yoshikawa
Solution growth of SiC is a promising process for producing high-quality SiC crystals; however, control over the morphology of the growth interface under rapid growth conditions is a critical issue....
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Modified Floating-Zone Crystal Growth of Mg4Ta2O9 and Its Scintillation Performance

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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The impact of positional isomerism on electronic and photochromic properties of 1D zinc-based naphthalene diimide coordination polymers

CrystEngComm, 2020, Advance Article
DOI: 10.1039/D0CE00025F, Paper
Pengfei Hao, Huihui Zhu, Yue Pang, Junju Shen, Yunlong Fu
The positional isomeric DPNDI ligands can effectively modulate the interfacial contacts of electron donors/acceptors and the efficiency of electronic/photochromic properties.
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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

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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Phase transformations in a double complex salt of ruthenium nitrosyl anion with tetraamine-palladium cation

CrystEngComm, 2020, Accepted Manuscript
DOI: 10.1039/D0CE00441C, Paper
Gennadiy Kostin, Evgeny Filatov, Denis P Pishchur, Natalia Kuratieva, Sergey Korenev
Second-order phase transformation in double complex salt (DCS) [Pd(NH3)4][RuNO(NO2)4OH] was examined by DSC, single-crystal diffraction and powder diffraction. All data confirms the reversible “order-disorder” phase transition without sharp volume changes...
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Conductive zigzag Pd(III)–Br chain complex realized by multiple-hydrogen-bond approach

CrystEngComm, 2020, Accepted Manuscript
DOI: 10.1039/D0CE00332H, Paper
Mohammad Rasel Mian, Unjila Afrin, Hiroaki Iguchi, Shinya Takaishi, Takefumi Yoshida, Tatsuya Miyamoto, Hiroshi Okamoto, Hisaaki Tanaka, Shin-ichi Kuroda, Masahiro Yamashita
Coexistence of zigzag structure and uncommon Pd(III) oxidation state in quasi-1D halogen-bridged metal complexes was realized in a conductive Br-bridged Pd chain complex, [Pd(dabdOH)2Br]SO4·3H2O (2), for the first time. Intra-...
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Ligand modulated the variable binuclear Cd2-SBU and structures of four layered coordination frameworks

CrystEngComm, 2020, Accepted Manuscript
DOI: 10.1039/D0CE00513D, Paper
Mengdie Wang, Jian Zhang, Yun-Kai Sun, Jing Wei, Chunhong Tan, Xiao-Feng Wang
Four layered coordination polymers, namely, [Cd2(fuma)2(phen)2] (1), [Cd2(BDC)2(phen)2]·2DMF (2), [Cd2(NDC)2(phen)2]·0.5H2O (3), [Cd2(NDC)2(bipy)2]·2DMF (4) have been synthesized under solvo-thermal conditions (fuma = fumaric acid, H2BDC = 1,4-benzenedicarboxylic acid, H2NDC =1,4-naphthalenedicarboxylic acid,...
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Microstructure characteristics of non-monodisperse quantum dots: On the potential of transmission electron microscopy combined with X-ray diffraction

CrystEngComm, 2020, Accepted Manuscript
DOI: 10.1039/D0CE00312C, Paper
Stefan Neumann, Cristina Menter, Ahmed Salaheldin Mahmoud, Doris Segets, David Rafaja
Although the concept of quantum confinement was introduced more than thirty years ago, a wide application of the quantum dots is still limited by the fact that monodisperse quantum dots...
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Biological activity tuning of antibacterial urotropine via co-crystallization: synthesis, biological activity evaluation and computational insight

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

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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New pronounced progress in the synthesis of group 5 polyoxometalates

CrystEngComm, 2020, Advance Article
DOI: 10.1039/D0CE00315H, Highlight
Joanna Dopta, Lisa K. Mahnke, Wolfgang Bensch
This highlight summarizes new developments made in group 5 polyoxometalate science of high nuclearity clusters with focus on synthetic approaches.
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Solvatomorphism and phase transformation of CL-20: probing properties and investigating mechanisms

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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Open metal site (OMS) and Lewis basic site (LBS)-functionalized copper–organic framework with high CO2 uptake performance and highly selective CO2/N2 and CO2/CH4 separation

CrystEngComm, 2020, Advance Article
DOI: 10.1039/C9CE02005E, Paper
Cheng He, Chao Hou, Yu Min Wang, Xue Yong Gong, Hong Li Jiang, Yong Bin Sun, Kun Liu, Xiao Qun Cao
A robust porous metal–organic framework with dual functionalities of open metal sites (OMSs) and O-rich Lewis basic sites (LBSs) has been designed and synthesized, and shows high CO2 uptake and excellent selectivity for CO2 over N2 and CH4.
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Co3O4/MnCO3 heterojunction on three-dimensional nickel foam for enhanced oxygen evolution reaction

CrystEngComm, 2020, Accepted Manuscript
DOI: 10.1039/D0CE00325E, Paper
Guijin Yang, Botao Zhu, Daqiang Gao, Yujun Fu, Jing Zhao, Jinyun Li
For water electrolysis and metal-air batteries, rational design and preparation of highly efficient and environmentally friendly catalysts for oxygen evolution reactions (OER) is urgently required. Here, abundant Co3O4/MnCO3 heterointerfaces supported...
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Chirality and Stereoisomerism of Organic Multicomponent Crystals in the CSD

CrystEngComm, 2020, Accepted Manuscript
DOI: 10.1039/D0CE00403K, Paper
Open Access
Eline Grothe, hugo meekes, Rene de Gelder
With the current interest in multicomponent crystals containing chiral residues, a wide variety of studies could benefit from a comprehensive inventory of chirality in multicomponent crystals. We combined computational approaches...
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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.

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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Synthesis, Structural Characterization, Physicochemical Properties and Transformations of Dehydroevodiamine and Its Hydrochloride Salts

CrystEngComm, 2020, Accepted Manuscript
DOI: 10.1039/D0CE00136H, Paper
Guoshun Zhang, xiaoqing shang, wei han, lifeng zhang, guolian ren, Shuqiu Zhang
As a quinazolinocarboline alkaloid, dehydroevodiamine (DHED) derived from Evodia rutaecarpa has recently gained attention because it improves memory failure in Alzheimer's mice. However, its solid forms, which have not yet...
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Repurposing of the anti-HIV drug Emtricitabine as a hydrogen-bonded cleft for bipyridines via cocrystallization

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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Halogen bonded metal bis(dithiolene) 2D frameworks

CrystEngComm, 2020, Accepted Manuscript
DOI: 10.1039/D0CE00512F, Paper
Hadi Hachem, olivier Jeannin, Marc Fourmigue, Frederic Barriere, Dominique Lorcy
Halogenated metal dithiolene complexes have been designed together with halogen bond acceptor sites in order to favor halogen bonding interactions between these electroactive architectures. For the synthesis, we explored the...
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Pseudosymmetric layers in high-Z' and P1 structures of organic molecules

CrystEngComm, 2020, Advance Article
DOI: 10.1039/D0CE00302F, Paper
Carolyn Pratt Brock
Layers having obvious approximate symmetry higher than that of the overall 3-D crystal are present in 20–25% of the Z' > 4 and P1 organic structures archived in the Cambridge Structural Database. In some structures different types of layers alternate.
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Investigating the Melting Behaviour of Polymorphic Zeolitic Imidazolate Frameworks

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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Two Co-based MOFs assembled from an amine-functionalized pyridinecarboxylate ligand: inorganic acid-directed structural variety and gas adsorption properties

CrystEngComm, 2020, Advance Article
DOI: 10.1039/D0CE00475H, Paper
Zhenzhen Jiang, Ping Zhou, Tingting Xu, Lihui Fan, Simin Hu, Jingxian Chen, Yabing He
A pair of Co-based MOFs exhibited inorganic acid-driven structural diversities, and one of them displayed the C2H2 separation and purification potential.
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A crystalline solid adduct of sulfathiazole-amantadine: The first dual-drug molecular salt containing both antiviral and antibacterial ingredients

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

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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Dynamic Characterization of Crystalline Fluorophores with Conformationally Flexible Tetrahydrocarbazole Frameworks

CrystEngComm, 2020, Accepted Manuscript
DOI: 10.1039/D0CE00423E, Paper
Abraham Colin-Molina, Diego Velazquez-Chavez, Marcus Jellen, Lizbeth A. Rodríguez-Cortés, Miguel Eduardo Cifuentes Quintal, Gabriel Merino, Braulio Rodríguez-Molina
Two new compounds 2 and 3 and their deuterated analogues 2-d4 and 3-d4 have been prepared from Ullmann-type coupling reactions. Both showed good emissive properties in solution ΦF = 0.13...
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Facile One–pot Solvothermal Synthesis of CdTe Nanorods and Their Photoelectrical Properties

CrystEngComm, 2020, Accepted Manuscript
DOI: 10.1039/D0CE00459F, Communication
Binnian Zhong, Weifeng Kang, Zhiwei Zhang, Linhui Zhang, Bin Ma
Uniform CdTe NRs were synthesized by a one-pot PVP-assisted solvothermal process under mild conditions. By adjusting the amounts of the surfactant, reducing agent and the reaction temperature, CdTe NRs with...
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Unraveling atomic-scale crystallization and microstructural evolution of selective laser melted FeCrNi medium-entropy alloy

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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Uncertainty shocks and business cycle research [electronic resource] / Jesús Fernández-Villaverde, Pablo A. Guerrón-Quintana

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




academic and careers

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

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




academic and careers

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

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




academic and careers

Information acquisition, efficiency, and non-fundamental volatility [electronic resource] / Benjamin M. Hébert, Jennifer La'O

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




academic and careers

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

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




academic and careers

Beyond basis basics [electronic resource] : leverage demand and deviations from the law of one price / Todd M. Hazelkorn, Tobias J. Moskowitz, Kaushik Vasudevan

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




academic and careers

Does race matter for police use of force? [electronic resource] : Evidence from 911 calls / Mark Hoekstra, CarlyWill Sloan

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




academic and careers

Advance market commitments [electronic resource] : insights from theory and experience / Michael Kremer, Jonathan D. Levin, Christopher M. Snyder

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




academic and careers

Digitization and pre-purchase information : the causal and welfare impacts of reviews and crowd ratings / Imke C. Reimers, Joel Waldfogel

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




academic and careers

Forward guidance and household expectations [electronic resource] / Olivier Coibion, Dimitris Georgarakos, Yuriy Gorodnichenko, Michael Weber

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




academic and careers

Media competition and news diets [electronic resource] / Charles Angelucci, Julia Cagé, Michael Sinkinson

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




academic and careers

Austrian perspectives on entrepreneurship, strategy, and organization / Nicolai J. Foss, Peter G. Klein, Matthew McCaffrey.

Cambridge, United Kingdom ; New York, NY : Cambridge University Press, 2019.