June 2017 - ACS Axial | ACS Publications

ACS Editors’ Choice: Safety Assessment of Food and Feed from GM Crops in Europe

This week: A safety assessment of food and feed from GM crops in Europe, a novel nitric oxide binding protein, a perspective on electrons in metal nanoparticles — and more!

Each and every day, ACS grants free access to a new peer-reviewed research article from one of the Society’s journals. These articles are specially chosen by a team of scientific editors of ACS journals from around the world to highlight the transformative power of chemistry. Access to these articles will remain open to all as a public service.

Check out this week’s picks!
Photocatalytic Oxidation of Glucose into Formate on Nano TiO2 Catalyst

ACS Sustainable Chem. Eng., Article ASAP
DOI: 10.1021/acssuschemeng.7b00364
Large Reductions in Solar Energy Production Due to Dust and Particulate Air Pollution

Environ. Sci. Technol. Lett., Article ASAP
DOI: 10.1021/acs.estlett.7b00197
Safety Assessment of Food and Feed from GM Crops in Europe: Evaluating EFSA’s Alternative Framework for the Rat 90-day Feeding Study

J. Agric. Food Chem., Article ASAP
DOI: 10.1021/acs.jafc.7b01492
Photoinduced Single- and Multiple-Electron Dynamics Processes Enhanced by Quantum Confinement in Lead Halide Perovskite Quantum Dots

J. Phys. Chem. Lett., 2017, 8, pp 3032–3039
DOI: 10.1021/acs.jpclett.6b03048
What’s so Hot about Electrons in Metal Nanoparticles?

ACS Energy Lett., 2017, 2, pp 1641–1653
DOI: 10.1021/acsenergylett.7b00333
Discovery of a Novel Nitric Oxide Binding Protein and Nitric-Oxide-Responsive Signaling Pathway in Pseudomonas aeruginosa

ACS Infect. Dis., 2017, 3 (6), pp 454–461
DOI: 10.1021/acsinfecdis.7b00027
Lattice-Gas Modeling of Adsorbate Diffusion in Mixed-Linker Zeolitic Imidazolate Frameworks: Effect of Local Imidazolate Ordering

Langmuir, Article ASAP
DOI: 10.1021/acs.langmuir.7b01409
Love ACS Editors’ Choice? Get a weekly e-mail of the latest ACS Editor’s Choice articles and never miss a breakthrough!

Celebrating Canadian Chemists

July 1st is Canada Day and this year’s celebration is extra special, as Canada celebrates its 150th birthday in 2017. ACS might stand for “American Chemical Society,” but our editors, authors, reviewers, and readers come from all over the world. ACS’ connection to the Canadian chemists is particularly strong.

ACS Journals Led By Canadian Chemists

The list of ACS Editors doing research at Canadian institutions includes Cornelia Bohne, Co-Editor of ACS Omega, Jillian Buriak, Editor-in-Chief of Chemistry of Materials, Robin Rogers, Editor-in-Chief of Crystal Growth & Design, William B. Tolman, Editor-in-Chief of Inorganic Chemistry, and Francoise Winnik, Editor-in-Chief of Langmuir.

Associated Editors based in Canada include Milica Radisic of ACS Biomaterials Science & Engineering, Cathleen Crudden of ACS Catalysis, Warren Chan of ACS Nano, Edward Sargent of ACS Photonics, Shana O. Kelley of ACS Sensors, Audrey H. Moores and Michael K. C. Tam of ACS Sustainable Chemistry & Engineering, Gang Zheng of Bioconjugate Chemistry, Molly Shoichet of Biomacromolecules, Miriam Diamond of Environmental Science & Technology, Christopher M. Overall of Journal of Proteome Research, Christine Allen of Molecular Pharmaceutics, William D. Lubell of Organic Letters, and Deryn Fogg and Laurel Schafer of Organometallics.

Enriching Canadian Chemists of the Future

Celebrating the next generation of Canadian chemistsACS regularly reaches out to the next generation of Canadian chemists. On May 3-4, ACS on Campus traveled to the University of Alberta in Edmonton for the 31st Western Canadian Undergraduate Chemistry Conference, an annual event for and organized by students in chemistry in Canada. The event was attended by Buriak, Tolman, Crudden, and Schafer. The event featured a discussion of alternative careers in chemistry, and advice on accelerating research with SciFinder.

On May 29, ACS on Campus attended the 100th Canadian Chemistry Conference and Exhibition in Toronto. In attendence at the event were Bohne, Buriak, Chan, Fogg, Moores, Rogers, Shoichet, Winnik, and Zheng, along with Paul Chirik, Editor-in-Chief of Organometallics. They shared advice with Canadian students on getting published in ACS journals, including tips on preparing a manuscript, choosing the right journal for their research, and writing a cover letter that gets results.

Canadian Chemists Publish Important Research

Canadian chemists publish important work in ACS Journals. Check out the work some of these prolific, highly-cited authors:

Want more? Check out “Hot Materials in a Cool Country,” an open access virtual issue on materials chemistry by authors in Canada, in celebration of the 100th Meeting of the Canadian Chemistry Conference.

More Resources on Canadian Chemists

Want to learn more about ACS involvement with Canadian chemists? Check out these resources:

Polymer Network Captures Drinking Water Contaminant

Long-chain perfluorinated chemicals contaminate millions of Americans’ drinking water. These compounds are a legacy of industrial pollution and the use of firefighting foam at military bases and airports; they persist in the environment because of their strong carbon-fluorine bonds. Now scientists have designed a cross-linked polymer that might more effectively remove one of the more prevalent and harmful of these compounds, perfluorooctanoic acid (PFOA).

PFOA—used to make coatings, including DuPont’s Teflon—was phased out by U.S. manufacturers in 2015 at the request of the Environmental Protection Agency. In humans, epidemiological studies have linked chronic exposure to PFOA with cancer, thyroid disease, high cholesterol, and other health issues, and low levels of exposure with immunotoxicity in children. Studies in animals have additionally linked the compound with negative effects on fetal development.

Structure of perfluorooctanoic acid

Credit: C&EN

The evidence led the EPA in 2016 to set the health advisory level in drinking water at 70 ppt for PFOA and a related chemical, perfluorooctanesulfonic acid (PFOS), individually or in combination. However, some researchers suggest safe levels may be 1 ppt and below. The two chemicals have been found at levels over 20 ppt in 162 drinking water systems used by about 15 million people in 27 U.S. states, according to a recent report by the nonprofit Environmental Working Group and Northeastern University.

To purge these perfluorinated chemicals from water, engineers primarily use granular activated carbon as an adsorbent. But the material has limitations. “Almost anything organic sticks to it,” including other pollutants and components of natural organic matter, such as humic acid, says William R. Dichtel of Northwestern University. Once that happens, the activated carbon usually needs to be replaced. And the material does not have particularly high affinity for PFOA, so it’s inefficient at trapping the pollutant. Other options for removing these compounds include reverse osmosis, which is much more expensive than activated carbon, and anion-exchange resins, which are still at the experimental stage for this application, according to Christopher P. Higgins, an environmental engineer at the Colorado School of Mines.

Now Dichtel, Damian E. Helbling of Cornell University, and colleagues have developed an alternative adsorbent: a cross-linked cyclodextrin polymer with much higher affinity for PFOA than activated carbon. It also tends not to clog up with humic acid and can be regenerated with a methanol rinse.

β-Cyclodextrin—made of a ring of seven glucose molecules—has an inner hydrophobic pocket that is the right size to trap hydrophobic micropollutants such as pesticides and pharmaceuticals. Cyclodextrins have been studied as water purification agents and are used in the product Febreze to trap odor compounds.

Dichtel’s group previously made polymers of β-cyclodextrin by incorporating rigid aromatic cross-linkers; the resulting high-surface-area material could trap a wide range of micropollutants. But this system didn’t capture PFOA well. So they tweaked it using a cross-linker containing multiple fluorines—a decafluorobiphenyl group—counting on the tendency of fluorinated substances to stick together.

The researchers tested the polymer by adding it to water at 10 mg/L with 1 ppb PFOA, a level similar to that found in contaminated groundwater near some former industrial sites. The polymer removed more than 99% of the PFOA, bringing its concentration down to less than 10 ppt, below the EPA’s health advisory level. In comparison, activated carbon removed only 56% of the PFOA.

The researchers still have to design a practical system to continuously treat water with the soluble polymer, possibly by attaching the material to a solid substrate like a cloth or filter. Dichtel and others have started up the company CycloPure to develop and commercialize the technology. The polymer would likely cost more than activated carbon by weight, Dichtel says, “but the idea is that we will be able to use less and regenerate our polymer.”

Higgins, who was not involved in the study, calls it “really important,” especially if it can be adapted to treat other compounds like PFOS—something the team is now testing. “It’s certainly going to help us move forward with alternative technologies for water treatment of these compounds,” he says.

Higgins notes that he has some reservations about the method’s use of one highly fluorinated material to clean up another, because of the chance that the adsorbents themselves could contaminate the environment. However, he adds, water treatment facilities would have control of these adsorbent materials, and their aromatic fluorinated structure would be easier to treat and break down than PFOA if they were accidentally released.

This article is reproduced with permission from C&EN (© American Chemical Society). The article was first published on June 20, 2017

Sunlight Surprise Raises Cadmium Pollution Risk

Even though cadmium is considered a probable human carcinogen by the U.S. Environmental Protection Agency, it is still used to give some plastics and ceramics red, orange, or yellow hues. That’s because organic pigments are unstable at the high temperatures used to make these products, and pigments like cadmium red are thought to be relatively inert in the environment on account of their reportedly low solubility in water.

That belief has been turned on its head by a new study showing that in sunlight, a commercially available cadmium red pigment rapidly dissolves in water, releasing the toxic metal.

Some experts say the findings probably do not indicate additional risk for exposure to cadmium in consumer products. Still, the study suggests that dumping of cadmium red pigment into waterways could pose a much greater risk of contamination than has previously been thought.

Xiaolei Qu of Nanjing University and his colleagues were investigating the causes of cadmium contamination in farmland near China’s Lake Tai (often called Lake Taihu). The area’s large ceramics industry uses cadmium pigments, so the researchers wondered if the pigment might be the source of the cadmium in the soil. But the presumed low solubility of the pigment seemed at odds with this idea.

From their previous work in photochemistry, however, the researchers also knew that light can react with the salts used in cadmium red pigment—cadmium sulfide and cadmium selenide. These semiconductor compounds were once proposed for use in solar cells, but were largely rejected because light oxidizes the salts in the presence of oxygen and water, generating sulfate and selenate ions. For similar reasons, cadmium pigments in oil paintings have faded over hundreds of years, forming hydrated cadmium sulfate and other cadmium salts (C&EN, February 1, 2016, page 32).

Qu and colleagues thought that if these reactions happened in an aqueous environment, the light-driven reactions might release the Cd2+ ion, allowing it to dissolve. This chemistry could allow any pigment released into waterways to end up in nearby soil. So they tested a sample of the pigment from a commercial supplier in China.

They mixed the pigment powder into a 1 mM sodium chloride solution, to simulate the ionic strength of river water, and incubated samples in simulated sunlight and darkness. They tracked the cadmium ion concentration in the water over time with atomic absorption spectroscopy. The researchers found that 83% of cadmium in the pigment dissolved in water under simulated sunlight conditions in 24 hours, compared with less than 3% in the dark. They also mixed the pigment with a sample of river water and exposed it to sunlight; there, 39% of the cadmium was released into the water within four hours.

The rapid dissolution of the pigment in these conditions is an important finding, according to Keith Vorst of Iowa State University; it’s especially relevant in cases in which the pigment may be dumped directly into the environment.

However, Vorst and his colleague Greg Curtzwiler, who study hazardous metals in consumer plastics and packaging at Iowa State’s Polymer and Food Protection Consortium, say this phenomenon would be unlikely to enhance leaching of cadmium from intact plastics or ceramics colored with the pigment, because the pigment is locked into the solid polymer or ceramic. Qu and colleagues are now testing whether cadmium is released from various consumer products when exposed to sunlight. He says that regulators should take photochemistry into consideration when managing the disposal of cadmium pigment waste and its use in products.

In the U.S., regulations on cadmium in consumer items vary by product type. The FDA regulates the amount of cadmium that leaches from imported and domestic ceramics in acetic acid. The Model Toxics in Packaging Legislation, adopted by 19 U.S. states, prohibits the intentional use of cadmium, lead, mercury, and hexavalent chromium in packaging, and limits incidental amounts of these metals. In children’s toys, soluble cadmium in paints and coatings is limited to 75 ppm. In 2010, several consumer and environmental groups petitioned for tougher cadmium standards after high-profile recalls of children’s products containing the element, but the Consumer Product Safety Commission rejected the petition, arguing that the current standards were adequate.

This article is reproduced with permission from C&EN (© American Chemical Society). The article was first published on June 16, 2017

How to Get More Out of Chemistry Networking Events with ACS on Campus

ACS on Campus has been around the world in 2017. From Pune to San Francisco to Taipei City, the American Chemical Society’s premier outreach program continues to bring the leaders in chemistry, publishing, research, science communication and career development to university campuses to help students and emerging researchers advance in their careers.

Whether you’re attending an event at your school or halfway around the world, follow these tips to make sure you get the most out of your chemistry networking event.

  • Practice your elevator pitch: You’ve got less than a minute to make a good first impression, so make each second count with a well-honed elevator pitch. Explain your work succinctly, focus on the impact of your research, and leave room for the other person to ask questions.
  • Have business cards handy: Once you’ve landed the perfect impression, make it easy for your new contacts to follow up with you after the event. Your work may have provided you with business cards or you may have a small batch printed for your personal use. Either way, keep them close at hand during the event – and be sure to ask for you new acquaintance’s card in return.
  • Do your groundwork: You’ll get more out of an event’s speakers if you’ve read up on their background ahead of time. Familiarize yourself with their work before the event, so you can ask intelligent questions and make a strong impression.
  • Show up ready to work: Sessions on manuscript preparation are always a hit at ACS on Campus events. Come with a project in mind so you can begin to apply these tips right away.
  • Connect on social media: Scientific networking events usually have their own hashtags on social networks such as Twitter and Instagram. Use these feeds to join the conversation and add another layer to your networking strategy.
  • Register early: Events fill up quickly – and so does your schedule. Be sure to register to attend events early so that important networking opportunities don’t pass you by.

See where we’re going next:

  • University of Hyderabad, India – July 12
  • University of New South Wales, Australia – July 19
  • University of Melbourne, Australia – July 21
  • 2017 RACI Centenary Congress, Australia – July 28
  • International Conference for Young Chemists, Malaysia – August 17
  • 254th American Chemical Society National Meeting & Exposition, USA – August 20-22
  • ACS Publications Symposium – Innovation in Energy Conversion, China – September 24
  • Boston, UMASS Club, USA – September 25
  • ACS Publications Symposium – Innovation in Molecular Synthesis, China – October 22

To stay up-to-date on upcoming events and to register, visit acsoncampus.acs.org and follow us on twitter: @ACSonC.

ACS Publications Enhances Article Email Alerts

In an effort to improve the research experience for our global community, we made some welcomed enhancements to our TOC and Articles ASAP email alerts (e-Alerts) for all ACS Publications journals. In order to better serve the needs of our users, we have streamlined the design of these emails to more fully focus on showcasing the research articles. In addition to this new e-Alert design, there are a number of key features that are also worth noting:

  • Responsive Design: The enhanced e-Alerts are both desktop and mobile friendly.
  • TOC Images: Both TOC and Articles ASAP e-Alerts feature TOC images for each research article listed in each message.
  • Social Sharing: You can share articles on social media directly from the e-Alert.

“These new e-Alerts help researchers to follow their favorite ACS journals,” says Jeff Lang, Assistant Director of Platform Development at ACS Publications. “The clean design and rich graphics help you find the best articles, quickly.  The mobile friendly emails work with ACS2Go for a seamless experience across all of your devices.”

If you have not already signed up, are you interested in receiving free e-alerts for any ACS Publications journal with the latest published articles? Get ACS Publications e-Alerts today!

Be Part of a GUINNESS WORLD RECORDS™ Official Attempt for the Title of the Largest Chemistry Lesson

Every ACS National Meeting is special, but the upcoming meeting in Washington, D.C. will be one for the record books. ACS will be making history with a GUINNESS WORLD RECORDS™ official attempt at staging the Largest chemistry lesson with a special lecture entitled “Healthy, Tasty, or Toxic: A Chemist’s View of Drinking Water” from Dr. David Sedlak, Editor-in-Chief of Environmental Science & Technology and Environmental Science & Technology Letters. But we can’t do this without you.

Join us at 10 a.m. on August 21 at the 254th ACS National Meeting & Exposition in Ballroom A/B at the Washington Convention Center in Washington, D.C., as we try to break the current record of 1,018 attendees, set by Technopolis and Essenscia in Antwerp, Belgium, on May 5, 2015. Everyone who attends will receive a unique t-shirt to commemorate the occasion, along with plenty of other surprises.

Even though we’re attempting to put on the world’s largest chemistry lesson, space in the lecture hall is limited. We expect unprecedented demand for this event, but we don’t want to leave you out. Register now to get more information on attending this special, record-breaking lecture.

Dr. Sedlak is preparing a lecture on water purification and treatment that will resonate with chemists of all backgrounds, as well as anyone who cares about the future of potable water. Dr. Sedlak is a professor of environmental engineering at UC Berkeley’s Department of Civil and Environmental Engineering. His research focuses on the fate of trace organic contaminants in the urban water cycle. Within this area, he has investigated advanced treatment systems employed in potable water reuse and managed natural systems, such as constructed wetlands and storm water harvesting systems. He also has developed new approaches for characterizing and remediating organic contaminants in groundwater and soil.

Join us on August 21 and be a part of something record breaking. Register now to help us break the GUINNESS WORLD RECORDS title for Largest chemistry lesson as part of the 254th ACS National Meeting & Exposition in Washington DC.

A Perspective on Sparingly Solvating Electrolytes for High Energy Density Lithium–Sulfur Batteries

Moving to lighter and less expensive battery chemistries compared to contemporary lithium-ion requires the control of energy storage mechanisms based on chemical transformations rather than intercalation. Lithium–sulfur (Li/S) has tremendous theoretical specific energy, but contemporary approaches to control this solution-mediated, precipitation–dissolution chemistry require large excesses of electrolyte to fully solubilize the polysulfide intermediates. Achieving reversible electrochemistry under lean electrolyte operation is the most promising path for Li/S to move beyond niche applications to potentially transformational performance. An emerging Li/S research area is the use of sparingly solvating electrolytes and the creation of design rules for discovering new electrolyte systems that fundamentally decouple electrolyte volume from sulfur and polysulfide reaction mechanism.

This Perspective video, based on an article in ACS Energy Letters, presents an outlook for sparingly solvating electrolytes as a key path forward for long-lived, high energy density Li/S batteries including an overview of this promising new concept and some strategies for accomplishing it.

ACS Editors’ Choice: Graphene Aerogel and More!

This week: Graphene aerogel, suppressed ion migration in low-dimensional perovskites, long noncoding RNAs — and more!

Each and every day, ACS grants free access to a new peer-reviewed research article from one of the Society’s journals. These articles are specially chosen by a team of scientific editors of ACS journals from around the world to highlight the transformative power of chemistry. Access to these articles will remain open to all as a public service.

Check out this week’s picks!
Dioxygen: What Makes This Triplet Diradical Kinetically Persistent?

J. Am. Chem. Soc., Article ASAP
DOI: 10.1021/jacs.7b04232
Noncoding after All: Biases in Proteomics Data Do Not Explain Observed Absence of lncRNA Translation Products

J. Proteome Res., Article ASAP
DOI: 10.1021/acs.jproteome.7b00085
Biomimetic Architectured Graphene Aerogel with Exceptional Strength and Resilience

ACS Nano, Article ASAP
DOI: 10.1021/acsnano.7b01815
Impact of Reabsorption on the Emission Spectra and Recombination Dynamics of Hybrid Perovskite Single Crystals

J. Phys. Chem. Lett., 2017, 8, pp 2977–2983
DOI: 10.1021/acs.jpclett.7b00998
Suppressed Ion Migration in Low-Dimensional Perovskites

ACS Energy Lett., 2017, 2, pp 1571–1572
DOI: 10.1021/acsenergylett.7b00442
Existence of a Size-Dependent Stokes Shift in CsPbBr3 Perovskite Nanocrystals

ACS Energy Lett., 2017, 2, pp 1487–1488
DOI: 10.1021/acsenergylett.7b00383
Ru(II)-Catalyzed Regiospecific C–H/O–H Oxidative Annulation to Access Isochromeno[8,1-ab]phenazines: Far-Red Fluorescence and Live Cancer Cell Imaging

ACS Omega, 2017, 2 (6), pp 2694–2705
DOI: 10.1021/acsomega.7b00335
Love ACS Editors’ Choice? Get a weekly e-mail of the latest ACS Editor’s Choice articles and never miss a breakthrough!

Discover the Most-Read Physical Chemistry Articles of May 2017

What were chemists reading in May of 2017? To find out, we’ve compiled lists of the five most-read chemistry articles that appeared in each physical chemistry ACS Publications journal in May 2017, including research, reviews, perspectives and editorial pieces. These lists were not chosen by the journals’ editors. The lists also don’t take other factors, such as citations, into account. This article should not be taken as a “best of” compilation, but rather as an interesting perspective on where the chemistry community allocated their attention recently. Don’t see your favorite paper on the list? Include it in the comments below.

Read More Great May 2017 Chemistry Research:

Analytical Chemistry | Applied Chemistry | Biological Chemistry | Materials Science & Engineering | Multidisciplinary Chemistry | Organic/Inorganic Chemistry


ACS Energy Letters

Beyond Colloidal Cesium Lead Halide Perovskite Nanocrystals: Analogous Metal Halides and Doping
Open access through ACS Editors’ Choice
ACS Energy Lett., 2017, 2 (5), pp 1089–1098
DOI: 10.1021/acsenergylett.7b00191

Recombination in Perovskite Solar Cells: Significance of Grain Boundaries, Interface Traps, and Defect Ions
Open access through ACS AuthorChoice
ACS Energy Lett., 2017, 2 (5), pp 1214–1222
DOI: 10.1021/acsenergylett.7b00236

Semiconductor Nanostructures for Energy Conversion
ACS Energy Lett., 2017, 2 (5), pp 1128–1129
DOI: 10.1021/acsenergylett.7b00329

B-Site Metal Cation Exchange in Halide Perovskites
Open access through ACS AuthorChoice
ACS Energy Lett., 2017, 2 (5), pp 1190–1196
DOI: 10.1021/acsenergylett.7b00290

Doping Mn2+ in Lead Halide Perovskite Nanocrystals: Successes and Challenges
Open access through ACS AuthorChoice
ACS Energy Lett., 2017, 2 (5), pp 1014–1021
DOI: 10.1021/acsenergylett.7b00177


ACS Photonics

Color-Selective and Versatile Light Steering with up-Scalable Subwavelength Planar Optics
ACS Photonics, 2017, 4 (5), pp 1060–1066
DOI: 10.1021/acsphotonics.7b00232

Transparent Perfect Mirror
ACS Photonics, 2017, 4 (5), pp 1026–1032
DOI: 10.1021/acsphotonics.7b00052

Hot Carrier Generation and Extraction of Plasmonic Alloy Nanoparticles
Open access through ACS AuthorChoice
ACS Photonics, 2017, 4 (5), pp 1146–1152
DOI: 10.1021/acsphotonics.6b01048

Plasmonic Breathing and Edge Modes in Aluminum Nanotriangles
ACS Photonics, 2017, 4 (5), pp 1257–1263
DOI: 10.1021/acsphotonics.7b00204

Quantum Optics Model of Surface-Enhanced Raman Spectroscopy for Arbitrarily Shaped Plasmonic Resonators
ACS Photonics, 2017, 4 (5), pp 1245–1256
DOI: 10.1021/acsphotonics.7b00157


Energy & Fuels

Application of Water in Hydrothermal Conditions for Upgrading Heavy Oils: A Review
Energy Fuels, 2017, 31 (5), pp 4571–4587
DOI: 10.1021/acs.energyfuels.7b00291

Effect of Reaction Temperature on the Chemical Looping Combustion of Coal with CuFe2O4 Combined Oxygen Carrier
Energy Fuels, 2017, 31 (5), pp 5233–5245
DOI: 10.1021/acs.energyfuels.6b02525

Challenges and Opportunities of Coalbed Methane Development in China
Energy Fuels, 2017, 31 (5), pp 4588–4602
DOI: 10.1021/acs.energyfuels.7b00656

Thermodynamic and Structural Characterization of Bulk Organic Matter in Chinese Silurian Shale: Experimental and Molecular Modeling Studies
Energy Fuels, 2017, 31 (5), pp 4851–4865
DOI: 10.1021/acs.energyfuels.7b00132

Biodiesel Production via Transesterification of Soybean Oil Catalyzed by Superhydrophobic Porous Poly(ionic liquid) Solid Base
Energy Fuels, 2017, 31 (5), pp 5203–5214
DOI: 10.1021/acs.energyfuels.7b00443


Industrial & Engineering Chemistry Research

Protease-Sensitive Nanomaterials for Cancer Therapeutics and Imaging
Open access through ACS Editors’ Choice
Ind. Eng. Chem. Res., 2017, 56 (20), pp 5761–5777
DOI: 10.1021/acs.iecr.7b00990

Bioinspired Smart Materials for Directional Liquid Transport
Open access through ACS Editors’ Choice
Ind. Eng. Chem. Res., 2017, 56 (17), pp 4887–4897
DOI: 10.1021/acs.iecr.7b00583

The Role of Water in CO2 Capture by Amine
Ind. Eng. Chem. Res., 2017, 56 (21), pp 6337–6347
DOI: 10.1021/acs.iecr.7b00715

Controllable Preparation of Nanoscale Metal–Organic Frameworks by Ionic Liquid Microemulsions
Ind. Eng. Chem. Res., 2017, 56 (20), pp 5899–5905
DOI: 10.1021/acs.iecr.7b00694


Journal of Chemical & Engineering Data

Approaches for Calculating Solvation Free Energies and Enthalpies Demonstrated with an Update of the FreeSolv Database
J. Chem. Eng. Data, 2017, 62 (5), pp 1559–1569
DOI: 10.1021/acs.jced.7b00104

Effect of Amino Functionality on the Uptake of Cationic Dye by Titanium-Based Metal Organic Frameworks
J. Chem. Eng. Data, 2017, 62 (5), pp 1615–1622
DOI: 10.1021/acs.jced.6b01012

Polylysine Functionalized Graphene Aerogel for the Enhanced Removal of Cr(VI) through Adsorption: Kinetic, Isotherm, and Thermodynamic Modeling of the Process
J. Chem. Eng. Data, 2017, 62 (5), pp 1732–1742
DOI: 10.1021/acs.jced.7b00188

Experimental Measurement and Modeling of Vapor–Liquid Equilibrium for the Ternary System Water + Acetonitrile + Ethylene Glycol
J. Chem. Eng. Data, 2017, 62 (5), pp 1725–1731
DOI: 10.1021/acs.jced.7b00178

Water Solubility at Saturation for CO2–CH4 Mixtures at 323.2 K and 9.000 MPa
J. Chem. Eng. Data, 2017, 62 (5), pp 1608–1614
DOI: 10.1021/acs.jced.6b00999


Journal of Chemical Information and Modeling

Best Practices of Computer-Aided Drug Discovery: Lessons Learned from the Development of a Preclinical Candidate for Prostate Cancer with a New Mechanism of Action
J. Chem. Inf. Model., 2017, 57 (5), pp 1018–1028
DOI: 10.1021/acs.jcim.7b00137

An Efficient Metadynamics-Based Protocol To Model the Binding Affinity and the Transition State Ensemble of G-Protein-Coupled Receptor Ligands
J. Chem. Inf. Model., 2017, 57 (5), pp 1210–1217
DOI: 10.1021/acs.jcim.6b00772

Matched Molecular Series: Measuring SAR Similarity
J. Chem. Inf. Model., 2017, 57 (5), pp 1187–1196
DOI: 10.1021/acs.jcim.6b00709

Discovery of Novel Ligands for TNF-α and TNF Receptor-1 through Structure-Based Virtual Screening and Biological Assay
J. Chem. Inf. Model., 2017, 57 (5), pp 1101–1111
DOI: 10.1021/acs.jcim.6b00672

Do Fragments and Crystallization Additives Bind Similarly to Drug-like Ligands?
J. Chem. Inf. Model., 2017, 57 (5), pp 1197–1209
DOI: 10.1021/acs.jcim.6b00769


Journal of Chemical Theory and Computation

A Robust and Accurate Tight-Binding Quantum Chemical Method for Structures, Vibrational Frequencies, and Noncovalent Interactions of Large Molecular Systems Parametrized for All spd-Block Elements (Z = 1–86)
Open access through ACS AuthorChoice
J. Chem. Theory Comput., 2017, 13 (5), pp 1989–2009
DOI: 10.1021/acs.jctc.7b00118

Suppressing Ionic Terms with Number-Counting Jastrow Factors in Real Space
Open access through ACS Editors’ Choice
J. Chem. Theory Comput., 2017, 13 (5), pp 2035–2042
DOI: 10.1021/acs.jctc.7b00158

Assessing DFT-D3 Damping Functions Across Widely Used Density Functionals: Can We Do Better?
J. Chem. Theory Comput., 2017, 13 (5), pp 2043–2052
DOI: 10.1021/acs.jctc.7b00176

Comparison of QM/MM Methods To Obtain Ligand-Binding Free Energies
Open access through ACS AuthorChoice
J. Chem. Theory Comput., 2017, 13 (5), pp 2245–2253
DOI: 10.1021/acs.jctc.6b01217

Critical Comparison of Biomembrane Force Fields: Protein–Lipid Interactions at the Membrane Interface
J. Chem. Theory Comput., 2017, 13 (5), pp 2310–2321
DOI: 10.1021/acs.jctc.7b00001


The Journal of Physical Chemistry A

What Does “Important New Physical Insights” Mean? Tips for Writing Better Papers
J. Phys. Chem. A, 2017, 121 (19), pp 3627–3628
DOI: 10.1021/acs.jpca.7b04302

Dispersion Interactions in Water Clusters
J. Phys. Chem. A, 2017, 121 (19), pp 3736–3745
DOI: 10.1021/acs.jpca.6b11403

Performance of TD-DFT for Excited States of Open-Shell Transition Metal Compounds
J. Phys. Chem. A, 2017, 121 (20), pp 3929–3942
DOI: 10.1021/acs.jpca.7b00752

Controlling Excited State Single versus Double Proton Transfer for 2,2′-Bipyridyl-3,3′-diol: Solvent Effect
J. Phys. Chem. A, 2017, 121 (20), pp 4002–4008
DOI: 10.1021/acs.jpca.7b01404

Multiphase Photochemistry of Pyruvic Acid under Atmospheric Conditions
J. Phys. Chem. A, 2017, 121 (18), pp 3327–3339
DOI: 10.1021/acs.jpca.7b01107


The Journal of Physical Chemistry B

What Does “Important New Physical Insights” Mean? Tips for Writing Better Papers
J. Phys. Chem. B, 2017, 121 (19), pp 4947–4948
DOI: 10.1021/acs.jpcb.7b04301

Predicting a Drug’s Membrane Permeability: A Computational Model Validated With in Vitro Permeability Assay Data
Open access through ACS AuthorChoice
J. Phys. Chem. B, 2017, 121 (20), pp 5228–5237
DOI: 10.1021/acs.jpcb.7b02914

Deficiencies in Molecular Dynamics Simulation-Based Prediction of Protein–DNA Binding Free Energy Landscapes
J. Phys. Chem. B, 2017, 121 (20), pp 5151–5161
DOI: 10.1021/acs.jpcb.6b12450

Hydrophobic Nanoparticles Modify the Thermal Release Behavior of Liposomes
J. Phys. Chem. B, 2017, 121 (19), pp 5040–5047
DOI: 10.1021/acs.jpcb.7b01702

Theory and Electrochemistry of Cytochrome c
J. Phys. Chem. B, 2017, 121 (19), pp 4958–4967
DOI: 10.1021/acs.jpcb.7b00917


The Journal of Physical Chemistry C

What Does “Important New Physical Insights” Mean? Tips for Writing Better Papers
J. Phys. Chem. C, 2017, 121 (19), pp 10265–10266
DOI: 10.1021/acs.jpcc.7b04300

Ethene to Graphene: Surface Catalyzed Chemical Pathways, Intermediates, and Assembly
Open access through ACS AuthorChoice
J. Phys. Chem. C, 2017, 121 (17), pp 9413–9423
DOI: 10.1021/acs.jpcc.7b01999

Copper Cluster Size Effect in Methanol Synthesis from CO2
J. Phys. Chem. C, 2017, 121 (19), pp 10406–10412
DOI: 10.1021/acs.jpcc.7b01835

Modeling Singlet Fission in Rylene and Diketopyrrolopyrrole Derivatives: The Role of the Charge Transfer State in Superexchange and Excimer Formation
J. Phys. Chem. C, 2017, 121 (19), pp 10345–10350
DOI: 10.1021/acs.jpcc.7b02697

V-Shaped Hole-Transporting TPD Dimers Containing Tröger’s Base Core
J. Phys. Chem. C, 2017, 121 (19), pp 10267–10274
DOI: 10.1021/acs.jpcc.6b11880


The Journal of Physical Chemistry Letters

Plasmon-Coupled Resonance Energy Transfer
J. Phys. Chem. Lett., 2017, 8 (10), pp 2357–2367
DOI: 10.1021/acs.jpclett.7b00526

Rashba Band Splitting in Organohalide Lead Perovskites: Bulk and Surface Effects
J. Phys. Chem. Lett., 2017, 8 (10), pp 2247–2252
DOI: 10.1021/acs.jpclett.7b00328

Size- and Wavelength-Dependent Two-Photon Absorption Cross-Section of CsPbBr3 Perovskite Quantum Dots
J. Phys. Chem. Lett., 2017, 8 (10), pp 2316–2321
DOI: 10.1021/acs.jpclett.7b00613

Importance of Solvation for the Accurate Prediction of Oxygen Reduction Activities of Pt-Based Electrocatalysts
J. Phys. Chem. Lett., 2017, 8 (10), pp 2243–2246
DOI: 10.1021/acs.jpclett.7b01018

Chemisorbed and Physisorbed Water at the TiO2/Water Interface
J. Phys. Chem. Lett., 2017, 8 (10), pp 2195–2199
DOI: 10.1021/acs.jpclett.7b00564