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[ASAP] Predicting Ligand-Dissociation Energies of 3d Coordination Complexes with Auxiliary-Field Quantum Monte Carlo

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.0c00070




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[ASAP] Polarizable Molecular Dynamics Simulations of Two <italic toggle="yes">c-kit</italic> Oncogene Promoter G-Quadruplexes: Effect of Primary and Secondary Structure on Loop and Ion Sampling

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.0c00191




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[ASAP] Comparison of Spin-Flip TDDFT-Based Conical Intersection Approaches with XMS-CASPT2

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.9b00917




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[ASAP] Implementation of Coherent Switching with Decay of Mixing into the SHARC Program

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.0c00112




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[ASAP] Stability of Two-Quartet G-Quadruplexes and Their Dimers in Atomistic Simulations

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.9b01068




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[ASAP] Comprehensive Evaluation of Fourteen Docking Programs on Protein–Peptide Complexes

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.9b01208




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[ASAP] A Two-Ended Data-Driven Accelerated Sampling Method for Exploring the Transition Pathways between Two Known States of Protein

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.9b01184




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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] 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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[ASAP] Spin–Orbit Matrix Elements for a Combined Spin-Flip and IP/EA approach

Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.0c00103




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Coronavirus: TN relaxes lockdown measures further

The Tamil Nadu government on Saturday relaxed certain lockdown measures in non-containment areas across the state, including permission to do takeaway services at teashops. This will come into effect on May 11. All private establishments can function with 33% strength between 10.30am and 6pm in Greater Chennai Police limits and 10am and 7pm in the rest of the state.




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Atomic fluorescence spectrometry for ultrasensitive determination of bismuth based on hydride generation – the role of excitation source, interference filter and flame atomizers

J. Anal. At. Spectrom., 2020, Advance Article
DOI: 10.1039/D0JA00043D, Paper
Barbora Štádlerová, Marta Kolrosová, Jiří Dědina, Stanislav Musil
A method of highly sensitive bismuth determination by hydride generation coupled with in-house assembled non-dispersive atomic fluorescence spectrometry was developed.
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Re-examination of complexation behaviors of V(V) and V(IV): experimental investigation and theoretical simulation

J. Anal. At. Spectrom., 2020, Advance Article
DOI: 10.1039/D0JA00018C, Paper
Hong-Yi Li, Dan-Qing Li, Yang Yang, Xie Zhang, Jiang Diao, Bing Xie
This work has corrected the assumed over-assessed stability constants and tensioned stereo structures of V–EDTA complexes.
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Inductively coupled plasma mass spectrometry coupled to cation exchange chromatography for the determination of trace nickel in alkaline electrolyte

J. Anal. At. Spectrom., 2020, Advance Article
DOI: 10.1039/D0JA00071J, Technical Note
Lukas Miner, Diane Beauchemin
Cone corrosion by alkaline solutions with flow injection is prevented using cation-exchange chromatography coupled to inductively coupled plasma mass spectrometry.
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Interaction of nanoparticle properties and X-ray analytical techniques

J. Anal. At. Spectrom., 2020, Advance Article
DOI: 10.1039/D0JA00049C, Paper
Rainer Unterumsberger, Philipp Hönicke, Yves Kayser, Beatrix Pollakowski-Herrmann, Saeed Gholhaki, Quanmin Guo, Richard E. Palmer, Burkhard Beckhoff
In this work, Pt–Ti core–shell nanoparticles were characterized using reference-free X-ray fluorescence analysis and used for the investigation of the modification of the X-Ray Standing Wave (XSW) field intensity with increasing NP surface coverage.
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Rapid determination of Ba isotope compositions for barites using H2O-extraction method and MC-ICP-MS

J. Anal. At. Spectrom., 2020, Accepted Manuscript
DOI: 10.1039/D0JA00078G, Paper
Lan-Lan Tian, Ying-Zeng Gong, Wei Wei, Jin-Ting Kang, Hui-Min Yu, Fang Huang
This study presents a rapid and simple method of high precision Ba isotope measurement for barite using H2O extraction. The main challenge for analyzing Ba isotope composition of barite is...
The content of this RSS Feed (c) The Royal Society of Chemistry




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The matrix effect in TOF-SIMS analysis of two-element inorganic thin films

J. Anal. At. Spectrom., 2020, Advance Article
DOI: 10.1039/C9JA00428A, Paper
Agnieszka Priebe, Tianle Xie, Gerhard Bürki, Laszlo Pethö, Johann Michler
Investigation of the matrix effect in Zr-based two-element alloys under continuous bombardment of a Ga+ primary ion beam in a study of ionization probability towards exploring the potential and limitations of gas-assisted TOF-SIMS.
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High-resolution atomic structure of rubidium compounds in L X-ray spectral lines: a promising explores for chemical analysis

J. Anal. At. Spectrom., 2020, Accepted Manuscript
DOI: 10.1039/D0JA00063A, Paper
Harpreet Singh Kainth
The outcomes of X-ray fluorescence (XRF) analysis have been made an immense influence on the chemical profiles in various materials used for industrial and medical purposes. In the beginning of...
The content of this RSS Feed (c) The Royal Society of Chemistry




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Extractive separation of rare earth elements and their determination by inductively coupled plasma optical emission spectrometry in geological samples

J. Anal. At. Spectrom., 2020, Accepted Manuscript
DOI: 10.1039/D0JA00190B, Paper
Susanta Kumar Pradhan, Balram Ambade
A simple, rapid and effective solvent extraction separation of rare earth elements (REEs) has been developed for their determination in geological samples such as rock, soil and core samples by...
The content of this RSS Feed (c) The Royal Society of Chemistry




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Anxiety

Finding comfort and reassurance from God.




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BCCI in fix over Indo-Pak tie




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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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Examining the dangers of Generation Z’s social media habit

According to the National Center for Health Research, people who visited social media platforms 58 times or more per week were three times more likely to feel socially isolated. The center also found that heavy social media users are 2.2 times more likely to have eating and body image issues than moderate users.

complete article




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What does it take to make a social media network that doesn’t exploit users?

A few months ago, Wikipedia co-founder Jimmy Wales launched a new platform called WikiTribune Social – or WT:Social for short. Unlike Facebook, the Wikipedia social network isn’t designed to generate profit by leveraging user data. Thus far, it has a modest membership, but Wales doesn’t seem interested in jousting with Facebook. Instead, it sounds like he is hoping to offer a refuge from it.

Some critics have highlighted the ways certain social media sites are purposefully designed to be addictive. That can help make them successful, but it can take a toll on users.

complete article




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Smart RSS Reader is a feed reader extension for Firefox and Chrome

Web based feed readers are kind of a pain to use. They often implement changes that you do not want, while taking away features that you like.  Local readers are much better when it comes to this, because you can revert to an older version in case of adverse changes.

complete article




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Social media interest is spiking worldwide — except for LinkedIn

As the coronavirus pandemic sweeps the world, more and more governments are imposing lockdowns on their citizens. As a result, reliance on digital tools has increased significantly to maintain social and professional relationships. Notably, usage of video conferencing app Zoom has spiked, and not just for professional purposes.

But what about the social media tools we were already using to connect with people on a daily basis? How has their popularity changed so far in these trying times?

complete article




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Smart RSS Reader is a feed reader extension for Firefox and Chrome

Web based feed readers are kind of a pain to use. They often implement changes that you don't want, while taking away features that you like.  Local readers are much better when it comes to this, because you can revert to an older version in case of adverse changes.

Smart RSS Reader is a feed reader extension for Firefox and Chrome that I have been using for a week; I am quite impressed by it so far.

Install the add-on and click its toolbar icon to open a new tab with the extension's RSS reader. It has three panes, each of which has a toolbar at the top. The left pane is the feeds pane and lists all RSS feeds that you're subscribed too. Selecting a feed displays the title of the articles published by the site in the center pane. It also displays the author's name and the date when the article went live.




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PM Modi extends greetings to Putin on Victory Day




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'Inhuman' comments about Amit Shah's health 'extremely condemnable': JP Nadda




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Evaluation for class 10, 12 board exams to be done at home by teachers

The evaluation for class 10, 12 board exams will be done by teachers at their homes and 3,000 schools have been identified as exam centres to deliver the answer sheets to them, Union HRD minister Ramesh Pokhriyal 'Nishank' said on Saturday. He said 1.5 crore answer sheets of already conducted class 10, 12 exams will be delivered to teachers.




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Texans sign Charlie Heck

The Texans have started signing their 2020 draft picks. Field Yates of ESPN reports that they have signed fourth-round pick Charlie Heck. The tackle agreed to a four-year deal with the Texans. Heck started at right tackle for two years before swapping to the left side of the line during his final season at North [more]




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Report: Texans interested in Larry Warford

Larry Warford isn't going to be out of work long. Only as long as it takes the Pro Bowl offensive guard to make up his mind on his next home. The Texans are interested in Warford, John McClain of the Houston Chronicle reports only hours after the Saints released the lineman. That's not a surprise [more]




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Texans' Deshaun Watson tweets about Bears' lack of interest during 2017 draft

Everything's totally fine!




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The controllable synthesis of substitutional and interstitial nitrogen-doped manganese dioxide: the effects of doping sites on enhancing the catalytic activity

J. Mater. Chem. A, 2020, 8,8383-8396
DOI: 10.1039/D0TA01346C, Paper
Taohong He, Xiaoshan Zeng, Shaopeng Rong
N atoms were selectively doped at substitutional or interstitial sites in the MnO2 lattice using N2 plasma. This research provides a site-selective N-doping method and a deep insight into the different effects of doping sites.
The content of this RSS Feed (c) The Royal Society of Chemistry




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An analytical method to characterize the crystal structure of layered double hydroxides: synthesis, characterization, and electrochemical studies of zinc-based LDH nanoplates

J. Mater. Chem. A, 2020, 8,8692-8699
DOI: 10.1039/D0TA01774D, Paper
Jiyong Chung, Jaeyoung Lee, Jae Kyeom Kim, Minseong Kim, Kug-Seung Lee, Seung-Joo Kim, Min Hyung Lee, Taekyung Yu
Due to their unique soft and complex structure, it has been difficult to analyze the exact crystal structure of layered double hydroxides (LDHs), which has been a major obstacle to understanding and improving the catalytic properties of LDHs.
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




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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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A strategy to unlock the potential of CrN as a highly active oxygen reduction reaction catalyst

J. Mater. Chem. A, 2020, 8,8575-8585
DOI: 10.1039/C9TA14085A, Paper
Junming Luo, Xiaochang Qiao, Jutao Jin, Xinlong Tian, Hongbo Fan, Demei Yu, Wenlong Wang, Shijun Liao, Neng Yu, Yijie Deng
The potential of CrN as highly active ORR catalyst can be unlocked by enhancing its conductivity, enriching its d electrons and enlarging the exposure of active sites.
The content of this RSS Feed (c) The Royal Society of Chemistry




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NixRh1−x bimetallic alloy nanofibers as a pH-universal electrocatalyst for the hydrogen evolution reaction: the synthetic strategy and fascinating electroactivity

J. Mater. Chem. A, 2020, 8,8629-8637
DOI: 10.1039/D0TA02005B, Paper
Dasol Jin, Areum Yu, Youngmi Lee, Myung Hwa Kim, Chongmok Lee
NixRh1–x bimetallic alloy nanofibers synthesized by H2-reduction of NiRh2O4 exhibited outstanding pH-universal HER electrocatalytic activity with high stability.
The content of this RSS Feed (c) The Royal Society of Chemistry




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Anderson polyoxometalate built-in covalent organic frameworks for enhancing catalytic performances

J. Mater. Chem. A, 2020, 8,8548-8553
DOI: 10.1039/D0TA02443K, Paper
Rui Ma, Naifang Liu, Ting-Ting Lin, Tianbo Zhao, Sheng-Li Huang, Guo-Yu Yang
Anderson polyoxometalate-based covalent organic frameworks exhibited the highest catalytic activity in the photodegradation of RhB and MB, as well as 100% selective oxidation of sulfides to sulfoxides.
The content of this RSS Feed (c) The Royal Society of Chemistry




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A series of highly stable porphyrinic metal–organic frameworks based on iron–oxo chain clusters: design, synthesis and biomimetic catalysis

J. Mater. Chem. A, 2020, 8,8376-8382
DOI: 10.1039/D0TA02033H, Paper
Gang Liu, Hao Cui, Sujuan Wang, Li Zhang, Cheng-Yong Su
A facile synthesis of a series of Fe–oxo chain-based porphyrinic MOFs (namely M-PMOF-3(Fe), M = Fe, Co, Ni, Cu) has been reported.
The content of this RSS Feed (c) The Royal Society of Chemistry




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Evidence of phase coexistence in hydrothermally synthesized K0.5Na0.5NbO3 nanofibers

J. Mater. Chem. A, 2020, 8,8731-8739
DOI: 10.1039/C9TA14153G, Paper
Mohammad B. Ghasemian, Aditya Rawal, Zahra Shahrbabaki, Qi Zhang, Teng Lu, Yun Liu, Danyang Wang
The 2D 23Na 3QMAS NMR analyses provide new insights into the crystalline structure of K0.5Na0.5NbO3 nanostructures on the microscopic scale, which are critical to understand the functional properties of these nano-materials.
The content of this RSS Feed (c) The Royal Society of Chemistry




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Testing the predictive power of theory for PdxIr(100−x) alloy nanoparticles for the oxygen reduction reaction

J. Mater. Chem. A, 2020, 8,8421-8429
DOI: 10.1039/C9TA13711D, Paper
Hongyu Guo, Jamie A. Trindell, Hao Li, Desiree Fernandez, Simon M. Humphrey, Graeme Henkelman, Richard M. Crooks
PdxIr(100−x) alloys synthesized via a microwave-assisted polyol method serve as an ideal experimental system to improve theoretical insight of the material properties towards the ORR.
The content of this RSS Feed (c) The Royal Society of Chemistry




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Hexagonal boron nitride induces anion trapping in a polyethylene oxide based solid polymer electrolyte for lithium dendrite inhibition

J. Mater. Chem. A, 2020, Advance Article
DOI: 10.1039/D0TA03677C, Paper
Yuhan Li, Libo Zhang, Zongjie Sun, Guoxin Gao, Shiyao Lu, Min Zhu, Yanfeng Zhang, Zhiyu Jia, Chunhui Xiao, Huaitian Bu, Kai Xi, Shujiang Ding
Lithium ion conductivity and mechanical strength of a PEO based composite solid polymer electrolyte are improved by adding h-BN.
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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.
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Reversible changes in the electronic structure of carbon nanotube-hybrids upon NO2 exposure under ambient conditions

J. Mater. Chem. A, 2020, Advance Article
DOI: 10.1039/D0TA02749A, Paper
Open Access
Filippo Fedi, Oleg Domanov, Hidetsugu Shiozawa, Kazuhiro Yanagi, Paolo Lacovig, Silvano Lizzit, Andrea Goldoni, Thomas Pichler, Paola Ayala
Single-walled carbon nanotubes have enormous potential for gas sensing. This study shows that cluster filling is a key to high sensitivity and it opens the possibility for a very high desorption at ambient temperature.
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Hydrogen generation from toxic formaldehyde catalyzed by low-cost Pd–Sn alloys driven by visible light

J. Mater. Chem. A, 2020, Advance Article
DOI: 10.1039/D0TA02833A, Paper
Hongxia Liu, Meng Wang, Jiantai Ma, Gongxuan Lu
New high active low-cost Pd-Sn alloy catalyst for hydrogen evolution from toxic formaldehyde driven by visible light was developed via alloying of Pd with abundance element Sn.
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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.
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Graphene oxide laminates intercalated with 2D covalent-organic frameworks as a robust nanofiltration membrane

J. Mater. Chem. A, 2020, Advance Article
DOI: 10.1039/D0TA01727B, Paper
Xiao Sui, Ziwen Yuan, Chang Liu, Li Wei, Meiying Xu, Fei Liu, Alejandro Montoya, Kunli Goh, Yuan Chen
Porous yet rigid 2D covalent–organic framework nanosheets can not only increase the interlayer spacing between graphene oxide nanosheets and provide direct transfer channels but also enhance the self-supporting capacity of graphene oxide laminates.
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The nature of the methylamine–MAPbI3 complex: fundamentals of gas-induced perovskite liquefaction and crystallization

J. Mater. Chem. A, 2020, Advance Article
DOI: 10.1039/D0TA02494E, Paper
Dmitry Bogachuk, Lukas Wagner, Simone Mastroianni, Michael Daub, Harald Hillebrecht, Andreas Hinsch
In this work we scrutinize the exact interaction mechanisms between methylamine and perovskite based on extensive experimental evidence.
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