mo

[ASAP] Reduced-Order Modeling Approach for Electron Transport in Molecular Junctions

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.9b01090




mo

[ASAP] Efficient Analytic Second Derivative of Electrostatic Embedding QM/MM Energy: Normal Mode Analysis of Plant Cryptochrome

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.9b01145




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[ASAP] Markov State Model Analysis of Haloperidol Binding to the D<sub>3</sub> Dopamine Receptor

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.0c00013




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[ASAP] Predicting Reactive Cysteines with Implicit-Solvent-Based Continuous Constant pH Molecular Dynamics in Amber

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.0c00258




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[ASAP] Generalized Moment Correction for Long-Ranged Electrostatics

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.9b01003




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[ASAP] Electronic Structure of Multicomponent Organic Molecular Materials: Evaluation of Range-Separated Hybrid Functionals

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.0c00138




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[ASAP] Charge Interactions Modulate the Encounter Complex Ensemble of Two Differently Charged Disordered Protein Partners of KIX

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.9b01264




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[ASAP] Artificial Neural Networks Applied as Molecular Wave Function Solvers

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.9b01132




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[ASAP] Generalized Form for Finite-Size Corrections in Mutual Diffusion Coefficients of Multicomponent Mixtures Obtained from Equilibrium Molecular Dynamics Simulation

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.0c00268




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TN moves SC against HC order on liquor shops

The Tamil Nadu government on Saturday moved the Supreme Court challenging an interim judgment of the Madras HC to close liquor outlets run by state-run Tasmac. Following the violations of conditions imposed by the court, the high court said no liquor shops shall be kept open till the lockdown imposed by the Centre and the state government is lifted or modified.




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China conducts Covid vaccine test on monkeys

Chinese scientists have claimed that they have successfully tested the country's first vaccine against Covid-19 on monkeys, which is a significant development in the race to find a cure for the virus. According to the reports, PiCoVacc, an inactivated Covid-19 vaccine candidate made by Beijing-based Sinovac Biotech, has shown promising results.




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Ultra-sensitive determination of antimony valence by solution cathode glow discharge optical emission spectrometry coupled with hydride generation

J. Anal. At. Spectrom., 2020, Advance Article
DOI: 10.1039/D0JA00009D, Paper
Mingyue Zhao, Xiaoxu Peng, Bingcheng Yang, Zheng Wang
An ultra-sensitive solution cathode glow discharge-optical emission spectrometry (SCGD-OES) method coupled with hydride generation (HG) for the determination of antimony valence is described.
To cite this article before page numbers are assigned, use the DOI form of citation above.
The content of this RSS Feed (c) The Royal Society of Chemistry




mo

8 Business Titans Reveal the Best Social Media Tactics to Promote Your Company

If you are not promoting your business on social media, you are asleep at the wheel. Here is what eight social media masters and Advisors in The Oracles told us about the channels and tactics that impact their businesses most.

complete article




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How to Add More Context to Your Social Media Content

With social media engagement hovering below 0.1%, networks showing more ads than ever, and organic social visibility in a continuous decline, social media does not seem like the lucrative marketing channel it once was.

However, user bases are growing, customers are using social to interact with brands, and most importantly, social is having an impact on purchasing decisions.

complete article




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The Most Captivating Brand Campaigns We Saw on Social Media in 2019

For the past decade, brands have been capitalizing on the pervasiveness of social media in consumers’ daily lives and shopping habits. And this past year was no different.

Social media analytics company Unmetric found that brands that promoted messaging with edge, savvy, conviction—and occasionally dogs—won the marketing game.

Of that messaging, video—particularly those with memorable storylines, guest appearances or creative approaches to addressing social issues—reined as the overall best-performing format for branded and original content, a consistent trend in their numbers since at least 2015.

The Most Captivating Brand Campaigns We Saw on Social Media in 2019




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The Most Popular Social Media Influencers

With influencer marketing becoming more... um, influential, it is worth noting which online identities are generating the most attention, and considering what that means for your outreach strategies.

And while you might not necessarily be able to get PewDiePie to endorse your products, it is interesting to consider how these popular identities are building their platforms, which could provide some guidance as to where people are looking, or even just give you an indicator of which creators to look to for inspiration with your own content.

The Most Popular Social Media Influencers




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Social Networking Is Nearly Ubiquitous Among Internet Users in China

The total number of social network users in China will grow 4.8% to 859.1 million in 2020, and by 2023, nearly all internet users (96.8%) will be social network users, according to our forecast. Though the growth rate of social network users in China is slowing, there will be at least 30 million more social network users added annually between 2020 and 2023.

complete article




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Stop Travel Memories From Appearing in Your Social Media Feeds

Our stress levels are at an all-time high right now, which means our attentiveness to our own self-care should be, too—especially those of us with wanderlust. Traveling from the living room to the kitchen and back is no one’s ideal of a vacation, yet here we are. On top of that, our social media platforms seem determined to remind us of better days: Hey, look where you were a year ago today! blares Facebook, serving up a photo of a gorgeous beach or other getaway spot much more alluring than the permanent butt-groove you have formed in your couch.

For many of us, looking back on our travels past is not doing us much good at the moment. Luckily, there are a few methods to keep them from showing up in your social media feeds.




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Why LinkedIn May be the Most Effective Social Media Platform of Our Time

When most people talk about social media, they are usually referring to platforms like Facebook or Instagram, but rarely think of LinkedIn as part of the vast array of social media platforms available.

We tend to assume that LinkedIn is not such a valuable place to be and often, even businesses make this mistake, assuming that it would be far more beneficial to focus on their presence on Twitter, for example. There is a logic behind this – LinkedIn is a place for businesses, but I’m looking to advertise to real people, and they are going to be on other, more laid-back platforms, so I might as well go there, too.

This logic is flawed. Why? We are just about to show you.

On LinkedIn, you can build your brand.
This is true both for individuals looking to expand their job potential, and for businesses wanting to grow their brand. As an individual, where can a possible employer find you? On Facebook or Instagram. But do you really want them to see that snapshot of you in your undies at the beach, or the dirty joke you posted last night?

Probably not. These are personal details about you that chip away at your professional brand.




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Private mobile phones restored in Kashmir; situation remains calm




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PM Modi extends greetings to Putin on Victory Day




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Sharad Pawar requests PM Modi for smooth repatriation of migrants

NCP chief Sharad Pawar has requested Prime Minister Narendra Modi to talk to chief ministers of those states who are not allowing migrant workers to come back home.




mo

2020 NFL Schedule: Everything to know about the Baltimore Ravens schedule

The NFL schedule just dropped which means we're one step closer to football. Here's what we know about the Ravens upcoming season.




mo

Bears could make a move for recently-released Saints guard Larry Warford

One of the best guards of 2019 is all of a sudden on the market.




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Fred Smoot thinks Arizona's Isaiah Simmons reminds him of Sean Taylor

Fred Smoot compared the Cardinals' defender to his former teammate Sean Taylor.




mo

Betty Wold Johnson, mom of New York Jets owners, dies at 99

Betty Wold Johnson earned the title of “First Lady of the Jets” throughout her time around the team.




mo

2020 NFL Schedule: The full Monday Night Football matchups

The 2020 Monday Night Football slate looks terrific, including a number of marquee matchups and plenty of intriguing storylines




mo

Two-step sequential blade-coating of high quality perovskite layers for efficient solar cells and modules

J. Mater. Chem. A, 2020, 8,8447-8454
DOI: 10.1039/D0TA02043E, Paper
Junwen Zhang, Tongle Bu, Jing Li, Hengyi Li, Yanping Mo, Zhengli Wu, Yifan Liu, Xiao-Li Zhang, Yi-Bing Cheng, Fuzhi Huang
A two-step sequential blade-coating process in air to fabricate high-efficiency perovskite solar cells and modules.
The content of this RSS Feed (c) The Royal Society of Chemistry




mo

Engineering yolk–shell P-doped NiS2/C spheres via a MOF-template for high-performance sodium-ion batteries

J. Mater. Chem. A, 2020, 8,8612-8619
DOI: 10.1039/D0TA02568B, Paper
Liqin Wang, Zhanli Han, Quanqing Zhao, Xiuyun Yao, Youqi Zhu, Xilan Ma, Shide Wu, Chuanbao Cao
The stable yolk–shell P-doped NiS2/C spheres were successfully fabricated via MOFs template, and first adopted phytic acid as P source. Due to the unique framework and synergistic effect, P-doped NiS2/C sample displayed high sodium storage capacity.
The content of this RSS Feed (c) The Royal Society of Chemistry




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Phosphate ion and oxygen defect-modulated nickel cobaltite nanowires: a bifunctional cathode for flexible hybrid supercapacitors and microbial fuel cells

J. Mater. Chem. A, 2020, 8,8722-8730
DOI: 10.1039/D0TA01423K, Paper
Wenda Qiu, Quanhua Zhou, Hongbing Xiao, Chun Zhou, Wenting He, Yu Li, Xihong Lu
The exploration of efficient and cost-effective cathodes for flexible hybrid supercapacitors (HSCs) and microbial fuel cells (MFCs) is highly desirable but challenging.
The content of this RSS Feed (c) The Royal Society of Chemistry




mo

Enhancing the average thermoelectric figure of merit of elemental Te by suppressing grain boundary scattering

J. Mater. Chem. A, 2020, 8,8455-8461
DOI: 10.1039/D0TA02660C, Paper
Yehao Wu, Feng Liu, Qi Zhang, Tiejun Zhu, Kaiyang Xia, Xinbing Zhao
Suppressed grain boundary scattering contributes to enhanced electrical conductivity and device zT in elemental Te based thermoelectric materials.
The content of this RSS Feed (c) The Royal Society of Chemistry




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Screening metal-free photocatalysts from isomorphic covalent organic frameworks for the C-3 functionalization of indoles

J. Mater. Chem. A, 2020, 8,8706-8715
DOI: 10.1039/D0TA02164D, Paper
Ziping Li, Songjie Han, Chunzhi Li, Pengpeng Shao, Hong Xia, He Li, Xiong Chen, Xiao Feng, Xiaoming Liu
An excellent framework photocatalyst was screened from a series of isomorphic COFs. The photocatalytic properties of C-3 functionalization of indoles by COF-based photocatalysts were first reported.
The content of this RSS Feed (c) The Royal Society of Chemistry




mo

The favourable thermodynamic properties of Fe-doped CaMnO3 for thermochemical heat storage

J. Mater. Chem. A, 2020, 8,8503-8517
DOI: 10.1039/D0TA02031A, Paper
Open Access
Emanuela Mastronardo, Xin Qian, Juan M. Coronado, Sossina M. Haile
The CaFe0.1Mn0.9O3−δ0 oxide can reversibly release oxygen over a relatively wide range of temperatures and oxygen partial pressures and its favourable thermodynamic properties make it a promising candidate for thermochemical heat storage.
The content of this RSS Feed (c) The Royal Society of Chemistry




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Large energy-storage density in transition-metal oxide modified NaNbO3–Bi(Mg0.5Ti0.5)O3 lead-free ceramics through regulating the antiferroelectric phase structure

J. Mater. Chem. A, 2020, 8,8352-8359
DOI: 10.1039/D0TA02285C, Paper
Ao Tian, Ruzhong Zuo, He Qi, Min Shi
The combination of AFE phase structural regulation and breakdown strength optimization through chemical modification leads to a large energy-storage density of Wrec ∼ 5.57 J cm−3 in NN–BMT lead-free bulk ceramics.
The content of this RSS Feed (c) The Royal Society of Chemistry




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Thermodynamic stability, phase separation and Ag grading in (Ag,Cu)(In,Ga)Se2 solar absorbers

J. Mater. Chem. A, 2020, 8,8740-8751
DOI: 10.1039/D0TA00363H, Paper
Open Access
Kostiantyn V. Sopiha, Jes K. Larsen, Olivier Donzel-Gargand, Faraz Khavari, Jan Keller, Marika Edoff, Charlotte Platzer-Björkman, Clas Persson, Jonathan J. S. Scragg
Herein, we prove that (Ag,Cu)(In,Ga)Se2 alloy system has a wide miscibility gap, which can induce compositional grading and cause phase separation in thin-film solar absorbers.
The content of this RSS Feed (c) The Royal Society of Chemistry




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Identifying Raman modes of Sb2Se3 and their symmetries using angle-resolved polarised Raman spectra

J. Mater. Chem. A, 2020, 8,8337-8344
DOI: 10.1039/D0TA01783C, Paper
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Nicole Fleck, Theodore D. C. Hobson, Christopher N. Savory, John Buckeridge, Tim D. Veal, Maria R. Correia, David O. Scanlon, Ken Durose, Frank Jäckel
Vibrational symmetry assignments using Raman spectroscopy and density functional theory on oriented crystals also enabling orientation optimisation of thin films.
The content of this RSS Feed (c) The Royal Society of Chemistry




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A one-step rapid synthesis of TS-1 zeolites with highly catalytically active mononuclear TiO6 species

J. Mater. Chem. A, 2020, Advance Article
DOI: 10.1039/C9TA13851J, Paper
Wenjing Xu, Tianjun Zhang, Risheng Bai, Peng Zhang, Jihong Yu
The modulation and determination of the coordination environments of Ti active sites in titanosilicate zeolites are key challenges in the rational design of high-performance heterogeneous catalysts.
To cite this article before page numbers are assigned, use the DOI form of citation above.
The content of this RSS Feed (c) The Royal Society of Chemistry




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Moisture-tolerant and high-quality α-CsPbI3 films for efficient and stable perovskite solar modules

J. Mater. Chem. A, 2020, Advance Article
DOI: 10.1039/D0TA01968B, Paper
Ruihao Chen, Yong Hui, Binghui Wu, Yongke Wang, Xiaofeng Huang, Zhongyuan Xu, Pengpeng Ruan, Wuyong Zhang, Fangwen Cheng, Weijie Zhang, Jun Yin, Jing Li, Nanfeng Zheng
Crown ether effectively stabilizes the cubic phase of CsPbI3 to inhibit the moisture invasion and phase transformation of CsPbI3 films, producing large-area devices and improving device performance.
To cite this article before page numbers are assigned, use the DOI form of citation above.
The content of this RSS Feed (c) The Royal Society of Chemistry




mo

Decoupled electrolytes towards enhanced energy and high temperature performance of thermally regenerative ammonia batteries

J. Mater. Chem. A, 2020, Advance Article
DOI: 10.1039/D0TA03236K, Paper
Weiguang Wang, Gequn Shu, Xiuping Zhu, Hua Tian
An electrolyte decoupling strategy is proposed for ammonia batteries to restrain the self-discharge and enhance energy density as well as power generation at high temperatures.
To cite this article before page numbers are assigned, use the DOI form of citation above.
The content of this RSS Feed (c) The Royal Society of Chemistry




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A highly efficient artificial light-harvesting system with two-step sequential energy transfer based on supramolecular self-assembly

J. Mater. Chem. A, 2020, Advance Article
DOI: 10.1039/D0TA03169K, Paper
Guangping Sun, Weirui Qian, Jianmin Jiao, Tingting Han, Yukun Shi, Xiao-Yu Hu, Leyong Wang
An efficient artificial light-harvesting system with two-step sequential energy transfer has been successfully constructed based on supramolecular self-assembly.
To cite this article before page numbers are assigned, use the DOI form of citation above.
The content of this RSS Feed (c) The Royal Society of Chemistry




mo

Inexpensive thermochemical energy storage utilising additive enhanced limestone

J. Mater. Chem. A, 2020, Advance Article
DOI: 10.1039/D0TA03080E, Paper
Kasper T. Møller, Ainee Ibrahim, Craig E. Buckley, Mark Paskevicius
A thermochemical energy storage capacity retention of up to 90% over 500 cycles is achieved in cheap and abundant limestone.
To cite this article before page numbers are assigned, use the DOI form of citation above.
The content of this RSS Feed (c) The Royal Society of Chemistry




mo

Optical in-situ monitoring during the synthesis of halide perovskite solar cells reveals formation kinetics and evolution of optoelectronic properties

J. Mater. Chem. A, 2020, Accepted Manuscript
DOI: 10.1039/D0TA01237H, Paper
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Klara Suchan, Justus Just, Pascal Becker, Eva Lisa Unger, Thomas Unold
The formation mechanism and the evolution of optoelectronic properties during annealing of chlorine-derived methylammonium lead iodide (MAPbI3-xClx) is investigated in detail combining in-situ und ex-situ optical and structural characterization. Using...
The content of this RSS Feed (c) The Royal Society of Chemistry




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The rational and effective design of nonfullerene acceptors guided by a semi-empirical model for an organic solar cell with an efficiency over 15%

J. Mater. Chem. A, 2020, Advance Article
DOI: 10.1039/D0TA03087B, Paper
Xin Ke, Lingxian Meng, Xiangjian Wan, Mingpeng Li, Yanna Sun, Ziqi Guo, Simin Wu, Hongtao Zhang, Chenxi Li, Yongsheng Chen
Guided by a semi-empirical model, two small-molecule acceptors were rationally designed and an impressive PCE of 15.05% was achieved.
To cite this article before page numbers are assigned, use the DOI form of citation above.
The content of this RSS Feed (c) The Royal Society of Chemistry




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Highly efficient and durable aqueous electrocatalytic reduction of CO2 to HCOOH with a novel bismuth–MOF: experimental and DFT studies

J. Mater. Chem. A, 2020, Advance Article
DOI: 10.1039/D0TA00384K, Paper
Xurui Zhang, Yanxing Zhang, Qingqing Li, Xiaodong Zhou, Qingyu Li, Jin Yi, Yuyu Liu, Jiujun Zhang
Electrochemical reduction of carbon dioxide (ERCO2) to low-carbon fuel and useful chemicals, which can simultaneously store renewable energy and recover CO2 in a green manner, has proven to be a viable energy storage and conversion strategy.
To cite this article before page numbers are assigned, use the DOI form of citation above.
The content of this RSS Feed (c) The Royal Society of Chemistry




mo

A Cu2B2 monolayer with planar hypercoordinate motifs: an efficient catalyst for CO electroreduction to ethanol

J. Mater. Chem. A, 2020, Advance Article
DOI: 10.1039/D0TA02471F, Paper
Jingjing Jia, Haijun Zhang, Zhongxu Wang, Jingxiang Zhao, Zhen Zhou
By means of first-principles computations, we identified that metallic Cu2B2 monolayer with planar heptacoordinate motifs could effectively reduce CO to ethanol through the “carbene” mechanism with a low limiting potential and a small barrier for C–C coupling.
To cite this article before page numbers are assigned, use the DOI form of citation above.
The content of this RSS Feed (c) The Royal Society of Chemistry




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Semiconducting polymer contributes favorably to the Seebeck coefficient in multi-component, high-performance n-type thermoelectric nanocomposites

J. Mater. Chem. A, 2020, Advance Article
DOI: 10.1039/D0TA02388D, Paper
Junhui Tang, Ruisi Chen, Lidong Chen, Guillermo C. Bazan, Ziqi Liang
n-Type Co NWs/N2200 TENCs yield a high S, mainly from the semiconducting polymer, yet σ is limited by poor connectivity between inorganic and organic domains. By adding flexible n-doped SWCNTs to yield more conductive paths, σ and mechanical bendability are greatly enhanced.
To cite this article before page numbers are assigned, use the DOI form of citation above.
The content of this RSS Feed (c) The Royal Society of Chemistry




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Smart Porous Wood Supported Flower-like NiS/Ni Conjuction with Vitrimer Co-effect as Multifunctional Material with Reshaping, Shape-memory and Self-healing for High-Performance Supercapacitors, Catalysts and Sensors

J. Mater. Chem. A, 2020, Accepted Manuscript
DOI: 10.1039/D0TA03664A, Paper
Chuanyin Xiong, Bingbing Li, Heguang Liu, Wei Zhao, Chao Duan, Haiwei Wu, Yong Ni
Wood-based materials are attracting more and more attention for applications in energy storage, due to their environment friendly and numerous channels structure. However, the poor conductivity and flexibility of wood...
The content of this RSS Feed (c) The Royal Society of Chemistry




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A novel integrated Cr(VI) adsorption–photoreduction system using MOF@polymer composite beads

J. Mater. Chem. A, 2020, Advance Article
DOI: 10.1039/D0TA01046D, Paper
Bardiya Valizadeh, Tu N. Nguyen, Stavroula Kampouri, Daniel T. Sun, Mounir D. Mensi, Kyriakos Stylianou, Berend Smit, Wendy L. Queen
Herein, a novel integrated adsorption–photoreduction system, which captures highly mobile and toxic hexavalent chromium (Cr(VI)) from real-world water samples and reduces it to less mobile and benign Cr(III) species, was designed.
To cite this article before page numbers are assigned, use the DOI form of citation above.
The content of this RSS Feed (c) The Royal Society of Chemistry




mo

The fabrication of IMo6@iPAF-1 as an enzyme mimic in heterogeneous catalysis for oxidative desulfurization under O2 or air

J. Mater. Chem. A, 2020, Advance Article
DOI: 10.1039/C9TA14066B, Paper
Yue Li, Jian Song, Mengting Jiang, Mbage Bawa, Xiaohong Wang, Yuyang Tian, Guangshan Zhu
Na5[IMo6O24]·3H2O and a porous aromatic framework (iPAF-1) were used to build an off-the-shelf building material (IMo6@iPAF-1) to realize the highly efficient oxidation of organic sulfurs like oxygenase.
To cite this article before page numbers are assigned, use the DOI form of citation above.
The content of this RSS Feed (c) The Royal Society of Chemistry




mo

Power and carbon monoxide co-production by a proton-conducting solid oxide fuel cell with La0.6Sr0.2Cr0.85Ni0.15O3−δ for on-cell dry reforming of CH4 by CO2

J. Mater. Chem. A, 2020, Advance Article
DOI: 10.1039/D0TA03458D, Paper
Tong Wei, Peng Qiu, Lichao Jia, Yuan Tan, Xin Yang, Shichen Sun, Fanglin Chen, Jian Li
Highly efficient on-cell dry reforming of CH4 for power and CO co-production by H-SOFCs is achieved with an engineered LSCN@Ni layer.
To cite this article before page numbers are assigned, use the DOI form of citation above.
The content of this RSS Feed (c) The Royal Society of Chemistry