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A combination of experimental and theoretical methods in evaluating triazole derivatives' mild steel corrosion inhibition ability in an acidic solution

Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP03537B, Paper
Ngo Hong Cat Van, Nguyen Quang Trung, Pham Dinh Tu Tai, Pham Cam Nam, Dinh Quy Huong
The introduction of many nitrogen heteroatoms into inhibitor molecules improves corrosion inhibition efficiency.
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Insight into physico-chemical properties of oxalatoborate-based ionic liquids through combined experimental-theoretical characterization

Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP02296C, Paper
Open Access
Matteo Palluzzi, Giorgia Mannucci, Akiko Tsurumaki, Matteo Busato, Maria Assunta Navarra, Paola D’Angelo
An anion–anion attraction was inferred from the thermal behavior of oxalate-borate ionic liquids and confirmed through computational methods.
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A hydrogen passivation strategy for the electrocatalytic chlorine evolution reaction on metal–organic frameworks: a theoretical insight

Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP03153A, Paper
Jiake Fan, Lei Yang, Hui Li, Zijian Sun, Mengyun Mei, Weihua Zhu
The chlorine evolution reaction (CER) is a crucial solution for treating chlorine-containing wastewater, a type of wastewater generated during the chemical production process.
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Theoretical Insights into the Vibrational Spectra and Chemical Bonding of Ln(III) Complexes with a Tripodal N4O3 Ligand Along the Lanthanide Series

Phys. Chem. Chem. Phys., 2024, Accepted Manuscript
DOI: 10.1039/D4CP03677H, Paper
Francielle C Machado, Mateus M Quintano, Carlos Vital dos Santos Junior, Albano Carneiro Neto, Elfi Kraka, Ricardo Luiz Longo, Renaldo Tenorio Moura Jr.
{This study provides new theoretical insights into the vibrational spectra of Ln(III) complexes, along the lanthanide series by utilizing the LModeAGen protocol and integrating cutting-edge topological ideas. It provides a...
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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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Annealing approach to form a nanotube from graphdiyne ribbon: A theoretical prediction

Phys. Chem. Chem. Phys., 2024, Accepted Manuscript
DOI: 10.1039/D4CP03573A, Paper
Bo Song, Kun Cai, Jiao Shi, Qinghua Qin
A precisely controllable heat treatment process is critical for nanofabrication. We developed a two-step method to fabricate a graphdiyne nanotube (GNT) through heat treatment in an argon environment. Initially, we...
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Theoretical and computational methods for tip- and surface-enhanced Raman scattering

Chem. Soc. Rev., 2024, Advance Article
DOI: 10.1039/D3CS01070H, Review Article
Sai Duan, Guangjun Tian, Yi Luo
The effective field Hamiltonian can rigorously treat the quantum interactions between all components of localized optical fields and molecules, which predicts the breakdown of diverse selection rules and extends the application of optical techniques.
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A rapid and selective “on-off” fluorescence detection of lethal pulmonary agent phosgene with theoretical approach: a cost-effective sensing tool for household bleach and soil analysis

New J. Chem., 2024, Accepted Manuscript
DOI: 10.1039/D4NJ00774C, Paper
Malavika S. Kumar, Malay Dolai, Avijit Kumar Das
A fluorescent probe, 4-(di-phenylamino)-benzaldehyde oxime (DPBO), has been developed comprising of 4-(diphenylamino) benzaldehyde as the fluorophore and hydroxyl amine, where the resutant oxime group leads to the formation of a...
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Theoretical Prediction of Negative Thermal Expansion in Cubic VF3

New J. Chem., 2024, Accepted Manuscript
DOI: 10.1039/D4NJ00577E, Paper
Dingfeng Yang, Dingfeng Yang, Yurou Tang, Junzhu Yang, Hongzheng Pu, Mingyu Pi, Yuanyuan Li
Designing and discovering negative thermal expansion materials is import in precisely controlled thermal expansion devices. In this work, the NTE of cubic metal fluoride VF3 with ReO3-Type was predicted by...
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Synthesis of copper(II) complex-functionalized Fe3O4@ISNA (ISNA = isonicotinic acid) as a magnetically recoverable nanomaterial: catalytic studies in alcohol oxidation and nitrophenol reduction, and TD-DFT studies

New J. Chem., 2024, 48,7308-7322
DOI: 10.1039/D3NJ05440C, Paper
Rimpa Mondal, Aratrika Chakraborty, Ennio Zangrando, Madhulata Shukla, Tanmay Chattopadhyay
The synthesis of a magnetically separable nanocatalyst Fe3O4@ISNA@CuL1 used as a catalyst for oxidation of alcohols and reduction of nitrophenols.
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Depolymerization mechanism of MgO on a silicate microstructure under different CaO contents: a theoretical and experimental study

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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Theoretical investigation of the effect of radical substituents on the open-shell character of polycyclic aromatic hydrocarbons

New J. Chem., 2024, Advance Article
DOI: 10.1039/D4NJ00555D, Paper
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Tomohito Shinozuka, Daiki Shimizu, Kenji Matsuda
Radical substituents was found to significantly alter the open-shell character y of PAHs compared to non-radical substituents.
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Magnetically recyclable nanophotocatalysts in photocatalysis-involving processes for organic pollutant removal from wastewater: current status and perspectives

Environ. Sci.: Nano, 2024, Advance Article
DOI: 10.1039/D3EN00906H, Critical Review
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Zexiao Zheng, Juhua He, Zuyao Zhang, Ashutosh Kumar, Musharib Khan, Cheuk Wai Lung, Irene M. C. Lo
The critical review covers the applications, associated mechanisms, challenges, and prospects of magnetically recyclable nanophotocatalysts in photocatalysis-related processes.
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Theoretical Physicist Breaks Down the Marvel Multiverse

In the Disney+ series, 'Loki,' the god of mischief is arrested for time crimes. This confirms there's a multiverse in the Marvel Cinematic Universe. Are there real scientific theories behind this fictional multiverse? Professor Michio Kaku, a professor of theoretical physics, helps break down the MCU multiverse.




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The Science Behind Genetically Modified Mosquitoes

The Florida Keys Mosquito Control District is turning towards a novel tool to combat harmful insecticide-resistant mosquitoes like the Aedes aegypti. What are they doing exactly? They're releasing millions of genetically modified male mosquitoes engineered to reduce the population of Aedes aegypti. How exactly does this work? We'll break it down.




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Theoretical Physicist Explains Time in 5 Levels of Difficulty

Time: the most familiar, and most mysterious quality of the physical universe. Theoretical physicist Brian Greene, PhD, has been challenged to explain the nature of time to 5 different people; a child, a teen, a college student, a grad student, and an expert. Director: Maya Dangerfield Producer: Wendi Jonassen Field Producer: Katherine Wzorek Director of Photography: Charlie Jordan Editor: Shandor Garrison Host: Brian Greene Level 1: Kayla Martini Level 2: Maria Guseva Level 3: Zain Kamal Level 4: Alexander Novara Level 5: Massimo Porrati Line Producer: Joseph Buscemi Associate Producer: Paul Gulyas Production Manager: Eric Martinez Production Coordinator: Fernando Davila Casting Producer: Nick Sawyer Camera Operator: Britney Berger Gaffer: Gautam Kadian Audio: Brett Van Deusen Production Assistant: Nicole Gaitan Hair/Makeup Artist: Yev Write-Mason Post Production Supervisor: Alexa Deutsch Post Production Coordinator: Ian Bryant Supervising Editor: Doug Larsen Assistant Editor: Andy Morell




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Theoretical Insights and Design of MXene for Aqueous Batteries and Supercapacitors: Status, Challenges, and Perspectives

Nanoscale Horiz., 2024, Accepted Manuscript
DOI: 10.1039/D4NH00305E, Review Article
Jun Zhao, Ninggui Ma, Tairan Wang, Yuhang Wang, Bochun Liang, Yaqin Zhang, Shuang Luo, Yu Xiong, Qianqian Wang, Jun Fan
Aqueous batteries and supercapacitors are promising electrochemical energy storage systems (EESS) due to their low cost, environmental friendliness, and high safety. However, aqueous EESS development faces challenges like narrow electrochemical...
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Three-Step Change in Uniaxial Negative Thermal Expansion by Switching Supramolecular Motion Modes in Ferromagnetically-Coupled Nickel Dithiolate Lattice

J. Mater. Chem. C, 2024, Accepted Manuscript
DOI: 10.1039/D4TC03992K, Paper
Masato Haneda, Kiyonori Takahashi, Naohiro Hasuo, Rui-Kang Huang, Xue Chen, Jia-bing Wu, Shin-ichiro Noro, Takayoshi Nakamura
The wheel-axle-type supramolecule, ((+H3N-C2H4)2O)([18]crown-6)2, was introduced into the crystal as a counter cation of [Ni(dmit)2]. Within the crystal, [Ni(dmit)2] was arranged in a honeycomb-like structure and one-dimensional chains formed by...
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Magnetically driven Janus conical vertical array for all-weather freshwater collection

Mater. Horiz., 2024, 11,1779-1786
DOI: 10.1039/D3MH02083E, Communication
Xiangyi Zhang, Mengyao Zhu, Junhao Chen, Zongwei Wang, Sanchuan Li, Huiyu Yang, Hongman Xu, Guang He, Ziwei Deng, Shaojin Gu, Xin Liu, Bin Shang
The strategy for fabricating a Janus conical vertical array is novel in the integration of solar vapor generation and fog collection, which has great significance for all-weather freshwater production.
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Valuing Product Innovation: Genetically Engineered Varieties in U.S. Corn and Soybeans [electronic journal].




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Universal Basic Income: Some Theoretical Aspects [electronic journal].




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Global Comparatives Statics in General Equilibrium: Model Building from Theoretical Foundations [electronic journal].

National Bureau of Economic Research




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A Game-Theoretical Model of the Landscape Theory [electronic journal].




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Theoretical insights into Pd-catalyzed dual γ-1,1-C(sp3)–H activation of aliphatic carboxylic acids: mechanistic pathways, substituent influence on product selectivity, diastereoselectivity, and additive effects

Org. Chem. Front., 2024, 11,6393-6410
DOI: 10.1039/D4QO01451K, Research Article
Jiaoyang Liu, Li-juan Huang, Zeang Sun, Juan Li
DFT calculations were employed to explore the detailed reaction mechanism and the origins of the experimentally observed product, regio-, and diastereoselectivities in the Pd-catalyzed dual-γ-1,1-C(sp3)–H activation of aliphatic carboxylic acids.
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Design and theoretical analysis of a tunable bifunctional metasurface absorber based on vanadium dioxide and photoconductive silicon

Dalton Trans., 2024, Advance Article
DOI: 10.1039/D4DT02563F, Paper
Changfeng Fu, Xinke Wang, Yicheng Zhang, Jiaxin Ju, Wei Fan, Xiaobo Yan, Lianfu Han
A bifunctional metasurface absorber based on vanadium dioxide (VO2) and photoconductive silicon (PSi) is proposed, which can be switched from dual- to single-broadband absorption by VO2, and the absorptivity is tunable by varying σPSi.
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Theoretical study on the concerted catalysis of Ir/Ni for amino radical transfer for C(sp2)–C(sp3) bond formation

Dalton Trans., 2024, 53,18047-18053
DOI: 10.1039/D4DT02567A, Paper
Hui Li, He Zheng
Insights from DFT calculations into the synergistic Ir/Ni catalysis method for the synthesis of C(sp2)–C(sp3) bonds through an amino radical transfer (ART) strategy to generate alkyl radicals.
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Theoretical calculations-driven rational screening of d-block single-atom electrocatalysts based on d-p orbital hybridization for durable aqueous zinc-iodine batteries

Energy Environ. Sci., 2024, Accepted Manuscript
DOI: 10.1039/D4EE04119D, Paper
Jin Yang, Yuanhong Kang, Fanxiang Meng, weiwei meng, guanhong Chen, Minghao Zhang, Zeheng Lv, Zhipeng Wen, Chengchao Li, Jinbao Zhao, Yang Yang
Aqueous Zn−iodine (Zn-I2) batteries, featuring intrinsically high-safety aqueous electrolytes and eco-friendly cathode/anode materials, however are restricted by the shuttling of polyiodide and sluggish redox kinetics of iodine redox. Although various...
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Pave it aesthetically

Concrete, stone, burnt brick, clay… you have multiple options when designing pathways in a garden.




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Theoretical insights into Pt–Rh alloy nanoparticles: stability, elemental distribution, and catalytic mechanisms for NO + CO reactions

Catal. Sci. Technol., 2024, 14,6286-6297
DOI: 10.1039/D4CY00755G, Paper
Yuzheng Li, Xianbao Duan, Zhang Liu, Caoran Li, Fangwen Ye, Zhihong Zhang, Liuqing Chen, Chun Du, Qingbo Wang, Bin Shan
Pt–Rh alloy nanoparticles featuring surfaces with both Pt and Rh atoms are poised to demonstrate bifunctional catalytic prowess in the NO + CO reaction.
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BP/GaN and BP/GaP core/shell nanowires: theoretical insights into photovoltaic and gas-sensing abilities

Nanoscale, 2024, 16,20235-20251
DOI: 10.1039/D4NR02602K, Paper
Rishit S. Shukla, Vidit B. Zala, Sanjeev K. Gupta, P. N. Gajjar
BP/GaN and BP/GaP core/shell nanowires (CSNWs) show good sensitivity for some small oxide gases. Also, BP/GaP CSNWs show >33% photovoltaic conversion efficiency.
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Impact of catalyst support on water-assisted CO oxidation over PdO/MO2 (M = Sn, Ti, and Si) catalysts: experimental and theoretical investigation

Nanoscale, 2024, Advance Article
DOI: 10.1039/D4NR03963G, Paper
Kun Liu, Luliang Liao, Guangfu Liao
This study investigates the influence of different supports on PdO-based catalysts during CO oxidation, particularly under humid conditions.
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Electrical transport phenomena in two-dimensional metallic 2H-NbSe2: an experimental and theoretical study

Nanoscale, 2024, Advance Article
DOI: 10.1039/D4NR03369H, Paper
Jeongmin Kim, Seonhye Youn, Damin Lee, Chan Woong Kim, Hongjae Moon, Seok-Hwan Chung, Hoyoung Kim, Dong Hwan Kim, Sumin Kim, Jong Wook Roh, Joonho Bang, Wooyoung Lee
Two-dimensional (2D) metallic transition metal dichalcogenides (TMDCs) have attracted extensive interest in various fields owing to their unique electronic properties.
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Theoretical Understanding of the In-plane Tensile Strain Effects on Enhancing the Ferroelectric Performance of Hf0.5Zr0.5O2 and ZrO2 Thin Films

Nanoscale, 2024, Accepted Manuscript
DOI: 10.1039/D4NR03333G, Paper
Kun Hee Ye, Taeyoung Jeong, Seungjae Yoon, Dohyun Kim, Cheol Seong Hwang, Jung-Hae Choi
The in-plane tensile strain was reported to enhance the ferroelectricity of Hf1-xZrxO2 thin films by promoting the formation of the polar orthorhombic (PO-) phase. However, its origin remains yet to...
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Hydrodynamic Slip in Nanoconfined Flows: A Review of Experimental, Computational, and Theoretical Progress

Nanoscale, 2024, Accepted Manuscript
DOI: 10.1039/D4NR03697B, Review Article
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Abdul Aziz Shuvo, Luis E. Paniagua-Guerra, Juseok Choi, Seong H. Kim, Bladimir Ramos Alvarado
Nanofluidics has made significant impacts and advancements in various fields, including ultrafiltration, water desalination, biomedical applications, and energy conversion. These advancements are driven by the distinct behavior of fluids at...
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Topological materials move from the world of theoretical physics to experimental chemistry

These exotic materials could find applications in electronics, catalysis, and quantum computing




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Not in favour of genetically modified tea, says Asia Tea Alliance

With saturation of European and American markets, Asian tea producers are eyeing untapped African market for exports




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Topological and non-topological solitons in scalar field theories / Yakov M. Shnir (Bogoliubov Laboratory of Theoretical Physics, Moscow)

Barker Library - QC174.26.W28 S46 2018




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Genetically engineered 'Magneto' protein remotely controls brain and behaviour

“Badass” new method uses a magnetised protein to activate brain cells rapidly, reversibly, and non-invasively

Researchers in the United States have developed a new method for controlling the brain circuits associated with complex animal behaviours, using genetic engineering to create a magnetised protein that activates specific groups of nerve cells from a distance.

Understanding how the brain generates behaviour is one of the ultimate goals of neuroscience – and one of its most difficult questions. In recent years, researchers have developed a number of methods that enable them to remotely control specified groups of neurons and to probe the workings of neuronal circuits.

Related: Remote control of brain activity with heated nanoparticles

Related: Researchers read and write brain activity with light

Continue reading...




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Scientific Consensus Shows Covid-19 'Not Genetically Engineered', India Funding Vaccine Development: DBT Secretary

Ministry of Science and Technology's Department of Biotechnology (DBT) Dr Renu Swarup says that based on the latest WHO consensus, Covid-19 as a 'lab release' theory is likely to be false.





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Scientific Consensus Shows Covid-19 'Not Genetically Engineered', India Funding Vaccine Development: DBT Secretary

Ministry of Science and Technology's Department of Biotechnology (DBT) Dr Renu Swarup says that based on the latest WHO consensus, Covid-19 as a 'lab release' theory is likely to be false.





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Scientific Consensus Shows Covid-19 'Not Genetically Engineered', India Funding Vaccine Development: DBT Secretary

Ministry of Science and Technology's Department of Biotechnology (DBT) Dr Renu Swarup says that based on the latest WHO consensus, Covid-19 as a 'lab release' theory is likely to be false.




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A manual of electricity: practical and theoretical / by F.C. Bakewell ; illustrated by numerous engravings

Archives, Room Use Only - QC521.B35 1857




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The new general and mining telegraph code ...: alphabetically arranged for the use of mining companies, mining engineers, stockbrokers, financial agents, and trust and finance companies / by C. Algernon Moreing and Thomas Neal

Archives, Room Use Only - HE7677.M6 M67 1907




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The competition between dehydrogenation and dehydration reactions for primary and secondary alcohols over gallia: unravelling the effects of molecular and electronic structure via a two-pronged theoretical/experimental approach

Catal. Sci. Technol., 2020, Advance Article
DOI: 10.1039/C9CY02603G, Paper
Lorella Izzo, Tommaso Tabanelli, Fabrizio Cavani, Paola Blair Vàsquez, Carlo Lucarelli, Massimo Mella
The relative dehydrogenation/dehydration reactivity imparted by nanostructured gallium(III) oxide on alcohols was investigated via electronic structure calculations, reactivity tests and DRIFT-IR spectroscopy.
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Recent developments in the Inorganic Crystal Structure Database: theoretical crystal structure data and related features

The Inorganic Crystal Structure Database (ICSD) is the world's largest database of fully evaluated and published crystal structure data, mostly obtained from experimental results. However, the purely experimental approach is no longer the only route to discover new compounds and structures. In the past few decades, numerous computational methods for simulating and predicting structures of inorganic solids have emerged, creating large numbers of theoretical crystal data. In order to take account of these new developments the scope of the ICSD was extended in 2017 to include theoretical structures which are published in peer-reviewed journals. Each theoretical structure has been carefully evaluated, and the resulting CIF has been extended and standardized. Furthermore, a first classification of theoretical data in the ICSD is presented, including additional categories used for comparison of experimental and theoretical information.




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Today’s domestic turkeys are genetically distinct from wild ancestors

What scientists found was that the domestic turkey that ends up on the dinner table exhibits less genetic variation than its ancestral wild counterparts, which were first domesticated in 800 B.C..

The post Today’s domestic turkeys are genetically distinct from wild ancestors appeared first on Smithsonian Insider.




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Theoretical study of the properties of X-ray diffraction moiré fringes. I. Corrigenda and addenda

Seven corrections are made and several supplementary equations are added to the article by Yoshimura [Acta Cryst. (2015), A71, 368–381].




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Genetically modified soybean pollen threatens Mexican honey sales

Mexico is the fourth largest honey producer and fifth largest honey exporter in the world. A Smithsonian researcher and colleagues helped rural farmers in Mexico […]

The post Genetically modified soybean pollen threatens Mexican honey sales appeared first on Smithsonian Insider.




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Animals, Insects, etc in alphabetical order (with an image if you wish)




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Genetically Engineered Crops Benefit Many Farmers, but the Technology Needs Proper Management to Remain Effective

Many U.S. farmers who grow genetically engineered (GE) crops are realizing substantial economic and environmental benefits -- such as lower production costs, fewer pest problems, reduced use of pesticides, and better yields -- compared with conventional crops, says a new report from the National Research Council.