December 2017 - ACS Axial | ACS Publications

ACS Editors’ Choice: Evaluating the Energetic Driving Force for Cocrystal Formation

This week: Evaluating the energetic driving force for cocrystal formation, up-regulation of cAMP signaling pathway-related proteins in mild traumatic brain injury, and explaining the transition from diffusion limited to reaction limited surface assembly of molecular species through spatial variations
— 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!
Explaining the Transition from Diffusion Limited to Reaction Limited Surface Assembly of Molecular Species through Spatial Variations

Langmuir, Article ASAP
DOI: 10.1021/acs.langmuir.7b03050
Evaluating the Energetic Driving Force for Cocrystal Formation

Cryst. Growth Des., Article ASAP
DOI: 10.1021/acs.cgd.7b01375
Quantitative Proteomic Study Reveals Up-Regulation of cAMP Signaling Pathway-Related Proteins in Mild Traumatic Brain Injury

J. Proteome Res., Article ASAP
DOI: 10.1021/acs.jproteome.7b00618
Axially Chiral P,N-Ligands: Some Recent Twists and Turns

ACS Catal., 2018, 8, pp 624–643
DOI: 10.1021/acscatal.7b03759
Distinctive Three-Step Hysteretic Sorption of Ethane with In Situ Crystallographic Visualization of the Pore Forms in a Soft Porous Crystal

J. Am. Chem. Soc., Article ASAP
DOI: 10.1021/jacs.7b10352
Cross Second Virial Coefficients and Dilute Gas Transport Properties of the (CH4 + C3H8) and (CO2 + C3H8)

J. Chem. Eng. Data, Article ASAP
DOI: 10.1021/acs.jced.7b00886
Anharmonicity and Octahedral Tilting in Hybrid Vacancy-Ordered Double Perovskites

Chem. Mater., Article ASAP
DOI: 10.1021/acs.chemmater.7b04516
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Learn About ACS Regional Meeting Opportunities in 2018

Continuing education is important for chemists of all disciplines and all career levels. One of the best ways to connect with the rest of the chemistry community, network with peers, and keep up with the latest research in by attending a conference.

However, budget or scheduling constraints that make it difficult for you to attend a larger, national or international conference. ACS Regional Meetings can be a great alternative, or even a supplement to other events. These meetings are organized by ACS Local Sections and feature excellent technical programs on a variety of topics, poster sessions, expositions, and social events. They have lower entry costs (with travel discounts available) and because of there smaller size, they offer more opportunities for attendees to get to know each other.

Learn about the ACS Regional Meetings near you in 2018:


Northeast Nanomaterials Meeting (NENM 2018)

June 1-3, Lake Placid, NY

The theme will be: “Nanomaterials: Applications and Environmental Impacts”


Central Regional Meeting (CENM 2018)

June 13-16 Toledo, OH

The theme will be: “A Kalidoscope of Collateral Chemistry”


Northwest Regional Meeting (NORM 2018)

June 23-27, Richland, WA

The theme will be: “Powering the Future: Energy, Environment, Education


Midwest Regional Meeting (MWRM 2018)

October 21-23, Ames, IA

Details to be announced.


Southeastern Regional Meeting (SERMACS 2018)

October 31 – November 3, Augusta, GA

The theme will be “Securing Tomorrow Through Innovation Today


Southwest Regional Meeting (SWRM 2018)

November 7 – 10, Little Rock, AR

The theme will be “The Natural State of Chemistry

Learn More about Upcoming ACS Regional Meetings.

What Chemists Do: Manus Biosynthesis’ Hsien-Chung Tseng

What are chemists doing to recreate natural substances? Hsien-Chung Tseng, Head of Strain Development at Manus Biosynthesis, is synthesizing materials to supplement the natural supply of ingredients for consumer products as the global population continues to grow.

Learn More About Hsien-Chung Tseng’s Work for Manus Biosynthesis in This Video:

The What Chemists Do video series highlights just how many different careers are possible with a background in chemistry. Watch more videos.

7 Tips for Attending an International Conference for Chemists

If you’re a chemist looking to network with peers, expand your knowledge of your field, and be an active member of the chemistry community, there’s no better place to be than an international conference. Attending a variety of educational sessions and exploring the array of offerings from vendors in the exhibit hall can provide a welcome break from the predictable routine of a chemistry lab.

With so many opportunities to learn and network over a short period of time, how can you get the most out of international conferences? Here we share ideas to help you find the best opportunities to meet your international peers and make key connections to expand your research globally.

Gather Information About Your International Conference

Your first task is to explore the meeting’s website. There, you’ll be able to view all of the information relating to the event, including the educational program and a list of exhibiting companies. This will be your richest resource for the meeting. Some international conferences even offer a digital app for download on your mobile device. Use it to keep your schedule organized and access the program on-site. If you still prefer to consume this information in paper form, rest assured that most conferences offer an attendee bag at check-in that includes a print version of the program.

Register for Your International Conference

Instructions for registering can usually be found on the meeting website and once you receive confirmation, you can begin to book your hotel accommodations and flight arrangements. Do this sooner rather than later, as the most conveniently located hotels usually fill up first. The website for an international conference typically has housing information that can help you plan your stay. Familiarize yourself with your hotel’s location relative to the convention center and investigate places where you can have dinner after a long day at the conference.

Note: Sometimes travel visas are required to attend an international conference. Make sure you plan accordingly and give yourself enough time to get all of your documentation in order. Often, international conference organizers can provide you with a letter of support.

Plan Your International Conference Itinerary

Once your travel arrangements are made, it’s a good idea to review the educational offerings at your event and take note of the ones you are most interested in attending. It is likely that your calendar will fill up fast with activities, so be strategic about how you spend your time. Don’t forget to leave time to visit the exhibit hall while it’s open so you can learn about the latest innovations and technologies in chemistry – plus collect the various free giveaways to give to your kids or labmates.

Be Part of the Conversation Around Your International Conference

National and international chemistry meetings are another great way to interact with chemists working in similar areas. Don’t be shy about engaging in chemistry discussions with leading experts—panels, poster sessions, and seminars are a good way to do this. Listen, ask questions, and talk about your own work. Stay informed with what people at the conference are talking about in real-time by following the official conference hashtag on Twitter.

Get Involved With Your International Conference

Attending an international conference by itself is a positive experience but if you have a chemistry paper that contributes to advancing your field, consider submitting an abstract to the conference. If it is accepted, you can share your work on a much larger stage. In addition, you can practice your presentation skills in front of peers. This can be a valuable experience, especially if English isn’t your first language. People can ask questions about your work directly, facilitating a valuable dialogue that can introduce new ideas to your research. You may even meet future collaborators or learn about potential job prospects this way.

Make New Connections at Your International Conference

International conferences are ideal settings to network with colleagues and peers for future collaborations and career prospects. Take business cards everywhere you go and exchange them with everyone you meet. Plan to attend the conference-sponsored social events, too, as it’s easier to talk to people in a relaxed atmosphere. Many of these events have free drinks and food, which you will need after a long day of stimulating chemistry discussion. When you return from an international conference, it is a good idea to follow up with the connections you’ve made and invite them to stay in touch.

In addition to making new connections, foster old ones by getting valuable face-time with international colleagues that you partner with remotely but don’t often have the chance to see in person.

Embrace Getting Away at Your International Conference

Finally, international conferences provide a reason to travel the world. The experience is whatever you prefer it to be. If you wish to spend free time doing some sightseeing, whether on your own or through a guided tour, you are bound to come home with lots of memories. If you’re not feeling as adventurous and just want to have quiet meals at the hotel and enjoy being away from the stresses of your daily routine, an international conference visit can still be a welcome reprieve. Sometimes a change of scenery can be enough to open up perspective and make you that much more productive when you get back in the lab.

International chemistry conferences will continue to be a valuable part of any chemistry researcher’s career, especially as the field becomes more collaborative and international. Take advantage of all the networking opportunities they offer and enjoy traveling to a different place to share your passion for chemistry.

Learn More About How Chemistry is Growing Globally

Getting Cozy with ACS Energy Letters and The Journal of Physical Chemistry

While a lot of folks turn to big box retailers like Amazon for gift-giving around the holidays, some like to go all-out on handmade items for their loved ones. What could be more special? Just ask Connie Biegel, who works at the University of Notre Dame and serves as the Coordinating Editor for ACS Energy Letters. Biegel is a longtime quilter and is particularly fond of making quilts made of old t-shirts for the perfect blend of cozy nostalgia. She began her hobby by making a t-shirt quilt for her nephew, and this year she wanted to give Editor-in-Chief Prashant Kamat something truly unique and special. So she gathered a collection of t-shirts from the journals Professor Kamat has served as an editor for and got to work. The results speak for themselves:

ACS Energy Letters quilt

“It’s really amazing what he has achieved in such a short time,” says Biegel. “I thought what better way to showcase the three ACS journals he’s been a part of than by making him a journal t-shirt.” Prior to the introduction of ACS Energy Letters in 2016, Professor Kamat served as Deputy Editor of the Journal of Physical Chemistry Letters. His contributions to ACS Publications over the years have led to quite the collection of journal-themed apparel!

Want to replicate this marvel of chemistry craftsmanship? It’s easier than you think, at least according to this tutorial from the National Quilters Circle. All you need is a reliable sewing machine, a pile of t-shirts, and a steady hand. Not the crafting type? You can send a selection of old shirts to an Etsy user like this one, and they’ll quilt it to your specifications.

Speaking of blankets and chemistry, did you know that ACS offers current members a special periodic table throw when they recruit a new paid member? Nominate a colleague today and stay cozy all winter. Not yet a member of the ACS? Join today using this URL and take 50% off membership dues through December 31, 2017.

ACS is Celebrating Its 100 Millionth Article Download And You Could Win A Prize

Together the ACS Publications community achieved a notable milestone in 2017: Over 100 million full-text article downloads during the 2017 calendar year! This marks a new record for our portfolio of 51 peer-reviewed journals. Along with citations and other metrics, full-text usage provides insights on a journal’s presence in the research landscape, as well as the science contained within.

The 100 millionth article download took place on December 14, 2017, with the access of a 2015 article published in ACS NanoTrans-Blood Brain Barrier Delivery of Dopamine-Loaded Nanoparticles Reverses Functional Deficits in Parkinsonian Rats. This article has been cited over 30 times and viewed nearly 7,000 times since publication. It is also open access, meaning it’s free for anyone to read.

Our flagship journal, the Journal of the American Chemical Society, has been the most accessed journal in 2017. ACS Applied Materials & Interfaces, which features research from one of the fastest growing fields in chemistry, became our second most accessed journal this year. Many other ACS journals also had a record number of downloads and nearly half of our usage now originates from Asia. This demonstrates the interest and broad availability of ACS journals around the world.

Achievement of this milestone reflects both the quality and scale of articles submitted by our global community of authors, the expert evaluation by our reviewers, and the leadership of our journal editors. ACS Publications offers sincere thanks to you all—your work is greatly appreciated!

To express our gratitude to the community, ACS Publications is celebrating this momentous achievement by giving away 100 prizes. Anyone who signs up for ACS journal e‑Alerts before the end of 2017 will be automatically entered to win 1 of 100 Amazon Fire TV Sticks.* Don’t miss out on your chance for a prize, sign up for ACS Journal e-Alerts today!

*To be entered into the contest, log in with your ACS ID and register for any ACS journal e-alerts before December 31, 2017. No separate entry is required. The winners will be selected at random and contacted by email for prize collection.

Water-Resistant Materials Control the Flow of Repelled Water

Chemists are developing new water-resistant materials for use in coatings that can repel water. These coatings have applications in everything from clothes to car windows and even industrial uses. New research published in ACS Applied Materials & Interfaces describes a way to direct where the water goes when it beads off a surface.

Watch a video describing water-resistant materials research:

Water-repelling, or superhydrophobic, materials are already commercially available. But when blown by wind or subjected to a slight tilt, the water droplets on these surfaces will glide away in a direction determined by the initial nudge. To gain better control over the flow of water on superhydrophobic materials, scientists have been etching paths into coatings for the liquid to follow. And although water will take the designated path, it can leave behind a wet trail. Previous studies suggest that on these paths, rolling droplets have a different contact angle at the front and back— they’re rounded in front but flatter in the back — and this causes the wet residue.

To address this issue, researchers started with superhydrophobic silicon wafers, in which they cut straight, circular and wavy tracks using photolithography. Then they exposed the material to an oxygen plasma cleaner and treated it with a vapor of silicone nanofilaments to make the tracks hydrophobic. This novel step was critical for keeping water droplets’ spherical shape and minimizing the difference in the front and back contact angles. Testing showed that water flowed along the designated paths without leaving a trace.

Get More Great ACS Publication Videos.

Exploring the History of Cheminformatics

There are always new platforms, systems, and tools to keep up with in cheminformatics. On November 16, ACS hosted a webinar, featuring Dr. Wendy A. Warr taking a look at technological advances that have changed chemical research, as well as what the future might hold. Warr is a Chartered Chemist, a Fellow of the Royal Society of Chemistry, a Fellow of the Chartered Institute of Library and Information Professionals, and active in the ACS Chemical Information Division.

Since all scientists build off of the work of those who came before them, a look back at the history of cheminformatics is important, she said.

Cheminformatics & Big Data

Work on CAS REGISTRY began in 1965 under a three-year contract with the National Science Foundation. By 1969, there were more than 1 million chemical structures in the database, and today it has 135 million unique structures. Today, numerous public databases, such as ChEMBL, MEDLINE, and PubChem, are available for anyone to use, Warr said.

Big data is a big deal in cheminformatics today. For example, a screening library in a pharmaceutical company could contain, 250,00 to 1 million compounds, a corporate compound collection could have around 3 million, SureChEMBL has 16 million, Enamine REAL has 170 million, GDB-17 boasts up to 164 billion molecules.

Cheminformatics & Hardware

In the 1960s and 1970s, mainframes were the way to go in computing, Warr said. These computers were big, taking up entire rooms. They were also expensive and generated a lot of heat. These were replaced by minicomputers, which were smaller and faster. The 1984 VAX 11/750 had a clock speed of 6 MHz, 2 MB memory, 134 MB fixed disk, two 67 MB exchangeable disk drives and shared peripherals.t

The advent of microcomputers allowed for front-end online searching via STN Express Warr said. This generation of computers was defined by the features windows, icons, menus and pointers, or WIMP. The earliest example of a microcomputer was the IBM PC 5150, introduced in August 1981. It ran IBM BASIC and PC DOS, had a central processing unit of 4.77 MHz, and 16 to 256 KB of memory.

Though not strictly hardware-related, chemists now also have the option of cloud computing, instead of hosting computational power in-house. Warr noted that the cloud allows smaller organizations that don’t have IT departments to compute using online tools.

Cheminformatics & Structure Editing

“Once your hardware gets better, or cloud computing appears, you can do better software,” said Warr. Chemists worked with Structure Entry NIH/EPA Chemical Information System (CIS) Structure and Nomenclature Search System (SANSS), and CAS Online Text Structure Entry in the 1970s. In the 1980s came chemical word processing, with software such as Wisconsin Interactive Molecular Processor, Molecular Presentation Graphics, Professional Structure Image Database On Microcomputers, MDL’s Chemists’ Personal Software Series. ChemDraw was demonstrated at the ACS meeting in fall 1985. Today, ChemDoodle uses HTML5, which makes it fast and platform independent, she said.

Cheminformatics & Searching

Storing all this data created a need to be able to search through it. Beginning in the 1960s, the first structure searches emerged, including Computerized Retrieval of Organic Structures Based on Wiswesser (CROSSBOW), which featured structure display. Other search tools include SANSS, HTSS, DARC, and also CAS online, which became available in 1980. Later came RS3, S4, CAS REGISTRY MVSS, SciFinder, SciFinder-n and ChemAxon JChem.

We can draw some conclusions from looking at cheminformatics over the past 50 years, Warr suggests. Today it’s really not necessary to build your own system. It’s far easier and less expensive to buy one and customize it to suit your cheminformatics needs. She also pointed out that technology comes in waves, and new leaders emerge when a new wave comes in. And yet there are some leaders from the 1960s who remain strong today, Warr said. Chemical Abstracts was a leader with CAS REGISTRY back in 1965, and then continued to adapt and lead with CAS online, SciFinder and today’s SciFinder-n, she said.

Discover the Most-Read Physical Chemistry Articles of November 2017

What were chemists reading in November 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 November 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 November 2017 Chemistry Research:

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


ACS Energy Letters

Evaluating the Potential of Platooning in Lowering the Required Performance Metrics of Li-Ion Batteries to Enable Practical Electric Semi-Trucks
ACS Energy Lett., 2017, 2 (11), pp 2642–2646
DOI: 10.1021/acsenergylett.7b01022

Perovskite Solar Cells on Their Way to the Market
ACS Energy Lett., 2017, 2 (11), pp 2640–2641
DOI: 10.1021/acsenergylett.7b01038

Perovskite Photovoltaics: The Path to a Printable Terawatt-Scale Technology
ACS Energy Lett., 2017, 2 (11), pp 2540–2544
DOI: 10.1021/acsenergylett.7b00964

Promising Routes to a High Li+ Transference Number Electrolyte for Lithium Ion Batteries
ACS Energy Lett., 2017, 2 (11), pp 2563–2575
DOI: 10.1021/acsenergylett.7b00792

A Conversation with Henry Snaith
ACS Energy Lett., 2017, 2 (11), pp 2552–2554
DOI: 10.1021/acsenergylett.7b00979


ACS Photonics

Functional Meta-Optics and Nanophotonics Governed by Mie Resonances
ACS Photonics, 2017, 4 (11), pp 2638–2649
DOI: 10.1021/acsphotonics.7b01038

Surface Plasmon Polariton Mediated Multiple Toroidal Resonances in 3D Folding Metamaterials
ACS Photonics, 2017, 4 (11), pp 2650–2658
DOI: 10.1021/acsphotonics.7b00529

Near-Infrared Plasmonic Copper Nanocups Fabricated by Template-Assisted Magnetron Sputtering
ACS Photonics, 2017, 4 (11), pp 2881–2890
DOI: 10.1021/acsphotonics.7b00866

Light Soaking Phenomena in Organic–Inorganic Mixed Halide Perovskite Single Crystals
Open access through ACS Editors’ Choice
ACS Photonics, 2017, 4 (11), pp 2813–2820
DOI: 10.1021/acsphotonics.7b00797

Form-Birefringence in ITO Thin Films Engineered by Ultrafast Laser Nanostructuring
Open access through ACS AuthorChoice
ACS Photonics, 2017, 4 (11), pp 2944–2951
DOI: 10.1021/acsphotonics.7b01082


Energy & Fuels

Hydrogen Storage in Formic Acid: A Comparison of Process Options
Energy Fuels, 2017, 31 (11), pp 12603–12611
DOI: 10.1021/acs.energyfuels.7b02997

Visible-Light-Assisted Photocatalytic CO2 Reduction over InTaO4: Selective Methanol Formation
Energy Fuels, 2017, 31 (11), pp 12434–12438
DOI: 10.1021/acs.energyfuels.7b02123

Proof of Concept of High-Temperature Comprehensive Two-Dimensional Gas Chromatography Time-of-Flight Mass Spectrometry for Two-Dimensional Simulated Distillation of Crude Oils
Energy Fuels, 2017, 31 (11), pp 11651–11659
DOI: 10.1021/acs.energyfuels.7b01799

Lignin Alkylation Enhances Enzymatic Hydrolysis of Lignocellulosic Biomass
Energy Fuels, 2017, 31 (11), pp 12317–12326
DOI: 10.1021/acs.energyfuels.7b02405

Analysis of the Geological Conditions for Shale Gas Accumulation: Two Different Carboniferous Marine-Continental Transitional Facies in the Bayanhot Basin, China
Energy Fuels, 2017, 31 (11), pp 11515–11522
DOI: 10.1021/acs.energyfuels.7b00611


Industrial & Engineering Chemistry Research

Preface to the Tapio Salmi Festschrift in Industrial & Engineering Chemistry Research
Ind. Eng. Chem. Res., 2017, 56 (45), pp 12849–12851
DOI: 10.1021/acs.iecr.7b04251

Sulfate-Rich Metal–Organic Framework for High Efficiency and Selective Removal of Barium from Nuclear Wastewater
Ind. Eng. Chem. Res., 2017, 56 (46), pp 13866–13873
DOI: 10.1021/acs.iecr.7b02887

High Performance Fibers from Carbon Nanotubes: Synthesis, Characterization, and Applications in Composites—A Review
Ind. Eng. Chem. Res., 2017, 56 (44), pp 12407–12437
DOI: 10.1021/acs.iecr.7b02269

Specific Recovery and In Situ Reduction of Precious Metals from Waste To Create MOF Composites with Immobilized Nanoclusters
Ind. Eng. Chem. Res., 2017, 56 (47), pp 13975–13982
DOI: 10.1021/acs.iecr.7b02839

A Benzothiazole-Based Fluorescent Probe for Ratiometric Detection of Al3+ in Aqueous Medium and Living Cells
Ind. Eng. Chem. Res., 2017, 56 (43), pp 12267–12275
DOI: 10.1021/acs.iecr.7b02979


Journal of Chemical & Engineering Data

Thermophysical Properties and Solubility of Different Sugar-Derived Molecules in Deep Eutectic Solvents
J. Chem. Eng. Data, 2017, 62 (11), pp 3633–3641
DOI: 10.1021/acs.jced.7b00184

Isobaric Vapor–Liquid Equilibrium for the Binary Systems of Sec-butyl Acetate and Ethanol, 1-Propanol, or 2-Propanol at 101.3 kPa
J. Chem. Eng. Data, 2017, 62 (11), pp 3697–3702
DOI: 10.1021/acs.jced.7b00445

Density, Viscosity, and Vapor–Liquid Equilibrium Data for the Binary Mixture at Atmosphere Pressure: Cyclopropyl Methyl Ketone + 2-Acetylbutyrolactone, Cyclopropyl Methyl Ketone + 5-Chloro-2-pentanone
J. Chem. Eng. Data, 2017, 62 (11), pp 3642–3650
DOI: 10.1021/acs.jced.7b00344

Retraction of “Palladium(II) Complexes Containing Dipicolinic Acid (DPA), Iminodiacetic Acid (IDA), and Various Biologically Important Ligands”
J. Chem. Eng. Data, 2017, 62 (11), pp 4045–4045
DOI: 10.1021/acs.jced.7b00895

Isothermal Vapor–Liquid Equilibria for Binary Mixtures of Methyl Nonafluorobutyl Ether + Acetone, Cyclopentyl Methyl Ether, Ethyl Acetate, n-Heptane, Methanol, and Toluene
J. Chem. Eng. Data, 2017, 62 (11), pp 3878–3888
DOI: 10.1021/acs.jced.7b00599


Journal of Chemical Information and Modeling

Virtual Exploration of the Ring Systems Chemical Universe
Open Access Through ACS Editors’ Choice
J. Chem. Inf. Model., 2017, 57 (11), pp 2707–2718
DOI: 10.1021/acs.jcim.7b00457

Interpretation of Quantitative Structure–Activity Relationship Models: Past, Present, and Future
J. Chem. Inf. Model., 2017, 57 (11), pp 2618–2639
DOI: 10.1021/acs.jcim.7b00274

Deep Learning Based Regression and Multiclass Models for Acute Oral Toxicity Prediction with Automatic Chemical Feature Extraction
J. Chem. Inf. Model., 2017, 57 (11), pp 2672–2685
DOI: 10.1021/acs.jcim.7b00244

Benchmarking Commercial Conformer Ensemble Generators
J. Chem. Inf. Model., 2017, 57 (11), pp 2719–2728
DOI: 10.1021/acs.jcim.7b00505

Benchmarking Commercial Conformer Ensemble Generators
J. Chem. Inf. Model., 2017, 57 (11), pp 2719–2728
DOI: 10.1021/acs.jcim.7b00505


Journal of Chemical Theory and Computation

Cheap and Near Exact CASSCF with Large Active Spaces
Open access through ACS Editors’ Choice
J. Chem. Theory Comput., 2017, 13 (11), pp 5468–5478
DOI: 10.1021/acs.jctc.7b00900

Unifying Exchange Sensitivity in Transition-Metal Spin-State Ordering and Catalysis through Bond Valence Metrics
J. Chem. Theory Comput., 2017, 13 (11), pp 5443–5457
DOI: 10.1021/acs.jctc.7b00848

Automated Transition State Search and Its Application to Diverse Types of Organic Reactions
J. Chem. Theory Comput., 2017, 13 (11), pp 5780–5797
DOI: 10.1021/acs.jctc.7b00764

Prediction Errors of Molecular Machine Learning Models Lower than Hybrid DFT Error
J. Chem. Theory Comput., 2017, 13 (11), pp 5255–5264
DOI: 10.1021/acs.jctc.7b00577

Evaluation of the Factors Impacting the Accuracy of 13C NMR Chemical Shift Predictions using Density Functional Theory—The Advantage of Long-Range Corrected Functionals
Open access through ACS AuthorChoice
J. Chem. Theory Comput., 2017, 13 (11), pp 5798–5819
DOI: 10.1021/acs.jctc.7b00772


The Journal of Physical Chemistry A

Virtual Issue in Honor of the 150th Birthday of Marie Curie: Highlighting Female Physical Chemists
J. Phys. Chem. A, 2017, 121 (43), pp 8185–8187
DOI: 10.1021/acs.jpca.7b0965

Not Physical Chemistry (in the Eyes of the Journal of Physical Chemistry)
J. Phys. Chem. A, 2017, 121 (43), pp 8188–8188
DOI: 10.1021/acs.jpca.7b09596

Resolving Transition Metal Chemical Space: Feature Selection for Machine Learning and Structure–Property Relationships
J. Phys. Chem. A, 2017, 121 (46), pp 8939–8954
DOI: 10.1021/acs.jpca.7b087504

Reply to “Comment on ‘Reactivity of Ketyl and Acetyl Radicals from Direct Solar Actinic Photolysis of Aqueous Pyruvic Acid’”
J. Phys. Chem. A, 2017, 121 (45), pp 8741–8744
DOI: 10.1021/acs.jpca.7b08273

pH Dependence of the Aqueous Photochemistry of α-Keto Acids
Open Access Through ACS AuthorChoice
J. Phys. Chem. A, 2017, 121 (44), pp 8368–8379
DOI: 10.1021/acs.jpca.7b08192


The Journal of Physical Chemistry B

Not Physical Chemistry (in the Eyes of the Journal of Physical Chemistry)
J. Phys. Chem. B, 2017, 121 (44), pp 10199–10199
DOI: 10.1021/acs.jpcb.7b09460

Virtual Issue in Honor of the 150th Birthday of Marie Curie: Highlighting Female Physical Chemists
J. Phys. Chem. B, 2017, 121 (43), pp 9983–9985
DOI: 10.1021/acs.jpcb.7b09653

The Hydrophobic Effect and the Role of Cosolvents
Open Access Through ACS Editors’ Choice
J. Phys. Chem. B, 2017, 121 (43), pp 9986–9998
DOI: 10.1021/acs.jpcb.7b06453

Free-Energy Surface Prediction by Flying Gaussian Method: Multisystem Representation
J. Phys. Chem. B, 2017, 121 (46), pp 10479–10483
DOI: 10.1021/acs.jpcb.7b09337
Ab Initio Molecular Dynamics Simulation of the Phosphate Ion in Water: Insights into Solvation Shell Structure, Dynamics, and Kosmotropic Activity
J. Phys. Chem. B, 2017, 121 (46), pp 10519–10529
DOI: 10.1021/acs.jpcb.7b06091


The Journal of Physical Chemistry C

Sequential-Optimization-Based Framework for Robust Modeling and Design of Heterogeneous Catalytic Systems
Open Access Through ACS Editors’ Choice
J. Phys. Chem. C,    2017, 121 (46), pp 25847–25863
DOI: 10.1021/acs.jpcc.7b08089

Methane Adsorption in Zr-Based MOFs: Comparison and Critical Evaluation of Force Fields
Open access through ACS AuthorChoice
J. Phys. Chem. C, 2017, 121 (45), pp 25309–25322
DOI: 10.1021/acs.jpcc.7b08971

Virtual Issue in Honor of the 150th Birthday of Marie Curie: Highlighting Female Physical Chemists
J. Phys. Chem. C, 2017, 121 (43), pp 23849–23851
DOI: 10.1021/acs.jpcc.7b09651

Interconversion between Free Charges and Bound Excitons in 2D Hybrid Lead Halide Perovskites
Open access through ACS AuthorChoice
J. Phys. Chem. C, 2017, 121 (47), pp 26566–26574
DOI: 10.1021/acs.jpcc.7b10705

Photon Energy-Dependent Hysteresis Effects in Lead Halide Perovskite Materials
Open Access Through ACS AuthorChoice
J. Phys. Chem. C, 2017, 121 (47), pp 26180–26187
DOI: 10.1021/acs.jpcc.7b06775


The Journal of Physical Chemistry Letters

Size-Dependent Level Alignment between Rutile and Anatase TiO2 Nanoparticles: Implications for Photocatalysis
J. Phys. Chem. Lett., 2017, 8 (22), pp 5593–5598
DOI: 10.1021/acs.jpclett.7b02474

Transfer of Inorganic-Capped Nanocrystals into Aqueous Media
J. Phys. Chem. Lett., 2017, 8 (22), pp 5573–5578
DOI: 10.1021/acs.jpclett.7b02319

Probing the OH Stretch in Different Local Environments in Liquid Water
J. Phys. Chem. Lett., 2017, 8 (22), pp 5487–5491
DOI: 10.1021/acs.jpclett.7b02060

Direct Mapping of Band Positions in Doped and Undoped Hematite during Photoelectrochemical Water SplittingJ. Phys. Chem. Lett., 2017, 8 (22), pp 5579–5586

DOI: 10.1021/acs.jpclett.7b02548

Biological Molecules-Governed Plasmonic Nanoparticle Dimers with Tailored Optical Behaviors
J. Phys. Chem. Lett., 2017, 8 (22), pp 5633–5642
DOI: 10.1021/acs.jpclett.7b01781


Discover the Most-Read Organic/Inorganic Chemistry Articles of November 2017

What were chemists reading in November of 2017? To find out, we’ve compiled lists of the five most-read chemistry articles that appeared in each organic and inorganic chemistry ACS Publications journal in November 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 November 2017 Chemistry Research:

Analytical Chemistry | Applied Chemistry | Biological Chemistry | Materials Science & Engineering | Multidisciplinary Chemistry  | Physical Chemistry


ACS Catalysis

Photocatalytic Water Splitting: Quantitative Approaches toward Photocatalyst by Design
Open Access Through ACS AuthorChoice
ACS Catal., 2017, 7 (11), pp 8006–8022
DOI: 10.1021/acscatal.7b02662

Carbon-Based Electrocatalysts for Hydrogen and Oxygen Evolution Reactions
ACS Catal., 2017, 7 (11), pp 7855–7865
DOI: 10.1021/acscatal.7b02718

Visible-Light-Driven Synthesis of 4-Alkyl/Aryl-2-Aminothiazoles Promoted by In Situ Generated Copper Photocatalyst
ACS Catal., 2017, 7 (11), pp 7941–7945
DOI: 10.1021/acscatal.7b02818

ZIF-67-Derived Nanoreactors for Controlling Product Selectivity in CO2 Hydrogenation
ACS Catal., 2017, 7 (11), pp 7509–7519
DOI: 10.1021/acscatal.7b01827

Two-Dimensional Mesoporous Carbon Doped with Fe–N Active Sites for Efficient Oxygen Reduction
ACS Catal., 2017, 7 (11), pp 7638–7646
DOI: 10.1021/acscatal.7b02101


ACS Combinatorial Science

Microwave-Assisted Regioselective Synthesis of 3-Functionalized Indole Derivatives via Three-Component Domino Reaction
ACS Comb. Sci., 2017, 19 (11), pp 708–713
DOI: 10.1021/acscombsci.7b00126

Parallel Synthesis of 1H-Pyrazolo[3,4-d]pyrimidines via Condensation of N-Pyrazolylamides and Nitriles
ACS Comb. Sci., 2017, 19 (11), pp 675–680
DOI: 10.1021/acscombsci.7b00116

Skeletal Diversity in Combinatorial Fashion: A New Format for the Castagnoli–Cushman Reaction
ACS Comb. Sci., 2017, 19 (11), pp 702–707
DOI: 10.1021/acscombsci.7b00118

Library Design-Facilitated High-Throughput Sequencing of Synthetic Peptide Libraries
ACS Comb. Sci., 2017, 19 (11), pp 694–701
DOI: 10.1021/acscombsci.7b00109

How Many Bulk Metallic Glasses Are There?
ACS Comb. Sci., 2017, 19 (11), pp 687–693
DOI: 10.1021/acscombsci.7b00048


ACS Medicinal Chemistry Letters

Selective Estrogen Receptor Degraders (SERDs): A Promising Treatment to Overcome Resistance to Endocrine Therapy in ERα-Positive Breast Cancer
ACS Med. Chem. Lett., 2017, 8 (11), pp 1129–1131
DOI: 10.1021/acsmedchemlett.7b00424

Selective Inhibitors of Phosphodiesterase 4B (PDE-4B) May Provide a Better Treatment for CNS, Metabolic, Autoimmune, and Inflammatory Diseases
ACS Med. Chem. Lett., 2017, 8 (11), pp 1132–1133
DOI: 10.1021/acsmedchemlett.7b00425

Lysine-Specific Demethylase 1 (LSD1) Inhibitors as Potential Treatment for Different Types of Cancers
ACS Med. Chem. Lett., 2017, 8 (11), pp 1134–1135
DOI: 10.1021/acsmedchemlett.7b00426

Discovery of Indolinone-Based Multikinase Inhibitors as Potential Therapeutics for Idiopathic Pulmonary Fibrosis
ACS Med. Chem. Lett., 2017, 8 (11), pp 1142–1147
DOI: 10.1021/acsmedchemlett.7b00164

Benzoxaboroles as Efficient Inhibitors of the β-Carbonic Anhydrases from Pathogenic Fungi: Activity and Modeling Study
ACS Med. Chem. Lett., 2017, 8 (11), pp 1194–1198
DOI: 10.1021/acsmedchemlett.7b00369


Bioconjugate Chemistry

Activated Microglia Targeting Dendrimer–Minocycline Conjugate as Therapeutics for Neuroinflammation
Bioconjugate Chem., 2017, 28 (11), pp 2874–2886
DOI: 10.1021/acs.bioconjchem.7b00569

Enzymatic Installation of Functional Molecules on Amyloid-Based Polymers
Bioconjugate Chem., 2017, 28 (11), pp 2687–2691
DOI: 10.1021/acs.bioconjchem.7b00479

Facile Formation of Gold-Nanoparticle-Loaded γ-Polyglutamic Acid Nanogels for Tumor Computed Tomography Imaging
Bioconjugate Chem., 2017, 28 (11), pp 2692–2697
DOI: 10.1021/acs.bioconjchem.7b00571

Improved Photoinduced Fluorogenic Alkene–Tetrazole Reaction for Protein Labeling
Bioconjugate Chem., 2017, 28 (11), pp 2859–2864
DOI: 10.1021/acs.bioconjchem.7b00562

Metal–Organic Frameworks@Polymer Composites Containing Cyanines for Near-Infrared Fluorescence Imaging and Photothermal Tumor Therapy
Bioconjugate Chem., 2017, 28 (11), pp 2784–2793
DOI: 10.1021/acs.bioconjchem.7b00508


Inorganic Chemistry

A New Bis(phthalocyaninato) Terbium Single-Ion Magnet with an Overall Excellent Magnetic Performance
Inorg. Chem., 2017, 56 (22), pp 13889–13896
DOI: 10.1021/acs.inorgchem.7b02010

A Water-Stable Twofold Interpenetrating Microporous MOF for Selective CO2 Adsorption and Separation
Inorg. Chem., 2017, 56 (22), pp 13991–13997
DOI: 10.1021/acs.inorgchem.7b02136

Carbon Dioxide Insertion into Group 9 and 10 Metal–Element σ Bonds
Inorg. Chem., 2017, 56 (22), pp 13655–13678
DOI: 10.1021/acs.inorgchem.7b02315

Catalytic Water Oxidation by a Bio-inspired Nickel Complex with a Redox-Active Ligand
Inorg. Chem., 2017, 56 (22), pp 13638–13641
DOI: 10.1021/acs.inorgchem.7b02166

Characterizing Defects in a UiO-AZB Metal–Organic Framework
Inorg. Chem., 2017, 56 (22), pp 13777–13784
DOI: 10.1021/acs.inorgchem.7b01801


Journal of Medicinal Chemistry

Discovery and Optimization of Potent, Cell-Active Pyrazole-Based Inhibitors of Lactate Dehydrogenase (LDH)
J. Med. Chem., 2017, 60 (22), pp 9184–9204
DOI: 10.1021/acs.jmedchem.7b00941

Identification of 4-Phenoxyquinoline Based Inhibitors for L1196M Mutant of Anaplastic Lymphoma Kinase by Structure-Based Design
J. Med. Chem., 2017, 60 (22), pp 9205–9221
DOI: 10.1021/acs.jmedchem.7b01039

Structure-Based Design and Discovery of New M2 Receptor Agonists
J. Med. Chem., 2017, 60 (22), pp 9239–9250
DOI: 10.1021/acs.jmedchem.7b01113

Structure-Based Design of Non-natural Macrocyclic Peptides That Inhibit Protein–Protein Interactions
Open access through ACS AuthorChoice
J. Med. Chem., 2017, 60 (21), pp 8982–8988
DOI: 10.1021/acs.jmedchem.7b01221

Structure–Activity Relationship Studies of Pyrimido[5,4-b]indoles as Selective Toll-Like Receptor 4 Ligands
J. Med. Chem., 2017, 60 (22), pp 9142–9161
DOI: 10.1021/acs.jmedchem.7b00797


Journal of Natural Products

Houttuynoid M, an Anti-HSV Active Houttuynoid from Houttuynia cordata Featuring a Bis-houttuynin Chain Tethered to a Flavonoid Core
J. Nat. Prod., 2017, 80 (11), pp 3010–3013
DOI: 10.1021/acs.jnatprod.7b00620

Natural Products with Heteroatom-Rich Ring Systems
J. Nat. Prod., 2017, 80 (11), pp 3060–3079
DOI: 10.1021/acs.jnatprod.7b00575

Deinococcucins A–D, Aminoglycolipids from Deinococcus sp., a Gut Bacterium of the Carpenter Ant Camponotus japonicusa
J. Nat. Prod., 2017, 80 (11), pp 2910–2916
DOI: 10.1021/acs.jnatprod.7b00426

Cytotoxic Cardiac Glycoside Constituents of Vallaris glabra Leaves
J. Nat. Prod., 2017, 80 (11), pp 2987–2996
DOI: 10.1021/acs.jnatprod.7b00554

Bacilotetrins A and B, Anti-Staphylococcal Cyclic-Lipotetrapeptides from a Marine-
J. Nat. Prod., 2017, 80 (11), pp 2889–2892
DOI: 10.1021/acs.jnatprod.7b00356


The Journal of Organic Chemistry

Total Synthesis of Avrainvilleol
J. Org. Chem., 2017, 82 (21), pp 11655–11658
DOI: 10.1021/acs.joc.7b02028

Concentrated Aqueous Sodium Tosylate as Green Medium for Alkene Oxidation and Nucleophilic Substitution Reactions
J. Org. Chem., 2017, 82 (21), pp 11609–11612
DOI: 10.1021/acs.joc.7b01679

Stereoselective and Regioselective Synthesis of Heterocycles via Copper-Catalyzed Additions of Amine Derivatives and Alcohols to Alkenes
J. Org. Chem., 2017, 82 (21), pp 11311–11325
DOI: 10.1021/acs.joc.7b02072

Synthesis of Benzoxazoles Using Electrochemically Generated Hypervalent Iodine
Open Access Through ACS Editors’ Choice
J. Org. Chem., 2017, 82 (22), pp 11669–11681
DOI: 10.1021/acs.joc.7b01686

Editorial for the Special Issue on Hypervalent Iodine Reagents
J. Org. Chem., 2017, 82 (22), pp 11667–11668
DOI: 10.1021/acs.joc.7b02531


Molecular Pharmaceutics

Multidrug, Anti-HIV Amorphous Solid Dispersions: Nature and Mechanisms of Impacts of Drugs on Each Other’s Solution Concentrations
Open access through ACS AuthorChoice
Mol. Pharmaceutics, 2017, 14 (11), pp 3617–3627
DOI: 10.1021/acs.molpharmaceut.7b00203

Cleavable Multifunctional Targeting Mixed Micelles with Sequential pH-Triggered TAT Peptide Activation for Improved Antihepatocellular Carcinoma Efficacy
Mol. Pharmaceutics, 2017, 14 (11), pp 3644–3659
DOI: 10.1021/acs.molpharmaceut.7b00404

Reduction-sensitive Paclitaxel Prodrug Self-assembled Nanoparticles with Tetrandrine Effectively Promote Synergistic Therapy Against Drug-sensitive and Multidrug-resistant Breast Cancer
Mol. Pharmaceutics, 2017, 14 (11), pp 3628–3635
DOI: 10.1021/acs.molpharmaceut.7b00381

Lymphoma Immunochemotherapy: Targeted Delivery of Doxorubicin via a Dual Functional Nanocarrier
Mol. Pharmaceutics, 2017, 14 (11), pp 3888–3895
DOI: 10.1021/acs.molpharmaceut.7b00606

Receptor-Mediated Attachment and Uptake of Hyaluronan Conjugates by Breast Cancer Cells
Mol. Pharmaceutics, 2017, 14 (11), pp 3968–3977
DOI: 10.1021/acs.molpharmaceut.7b00636


Organic Letters

CITU: A Peptide and Decarboxylative Coupling Reagent
Org. Lett., 2017, 19 (22), pp 6196–6199
DOI: 10.1021/acs.orglett.7b03121

Co(OAc)2-Catalyzed Trifluoromethylation and C(3)-Selective Arylation of 2-(Propargylamino)pyridines via a 6-Endo-Dig Cyclization
Org. Lett., 2017, 19 (22), pp 6052–6055
DOI: 10.1021/acs.orglett.7b02759

Intermolecular Amidation of Quinoline N-Oxides with Arylsulfonamides under Metal-Free Conditions
Org. Lett., 2017, 19 (22), pp 6088–6091
DOI: 10.1021/acs.orglett.7b02922

N-Bromosuccinimide (NBS)-Catalyzed C–H Bond Functionalization: An Annulation of Alkynes with Electron Withdrawing Group (EWG)-Substituted Acetyl Indoles for the Synthesis of Carbazoles
Org. Lett., 2017, 19 (22), pp 6140–6143
DOI: 10.1021/acs.orglett.7b03021

Asymmetric Total Synthesis of (−)-Clovan-2,9-dione Using Rh(I)-Catalyzed [3 + 2 + 1] Cycloaddition of 1-Yne-vinylcyclopropane and CO
Org. Lett., 2017, 19 (22), pp 6040–6043
DOI: 10.1021/acs.orglett.7b02656


Organic Process Research & Development

Some Items of Interest to Process R&D Chemists and Engineers
Org. Process Res. Dev., 2017, 21 (11), pp 1695–1704
DOI: 10.1021/acs.oprd.7b00338

Practical Asymmetric Synthesis of a Calcitonin Gene-Related Peptide (CGRP) Receptor Antagonist Ubrogepant
Org. Process Res. Dev., 2017, 21 (11), pp 1851–1858
DOI: 10.1021/acs.oprd.7b00293

Match-Making Reactors to Chemistry: A Continuous Manufacturing-Enabled Sequence to a Key Benzoxazole Pharmaceutical Intermediate
Open access through ACS Editors’ Choice
Org. Process Res. Dev., 2017, 21 (11), pp 1779–1793
DOI: 10.1021/acs.oprd.7b00254

Synthetic Story of a Blockbuster Drug: Reboxetine, a Potent Selective Norepinephrine Reuptake Inhibitor
Org. Process Res. Dev., 2017, 21 (11), pp 1705–1731
DOI: 10.1021/acs.oprd.7b00265

Old is Gold? Nefopam Hydrochloride, a Non-opioid and Non-steroidal Analgesic Drug and Its Practical One-Pot Synthesis in a Single Solvent for Large-Scale Production
Org. Process Res. Dev., 2017, 21 (11), pp 1745–1751
DOI: 10.1021/acs.oprd.7b00228



Toxicity of Metal Compounds: Knowledge and Myths
Open Access Through ACS AuthorChoice
Organometallics, 2017, 36 (21), pp 4071–4090
DOI: 10.1021/acs.organomet.7b00605

C–H Activation of π-Arene Ruthenium Complexes
Organometallics, 2017, 36 (22), pp 4376–4381
DOI: 10.1021/acs.organomet.7b00563

Synthesis and Reactivity of Pyridine(diimine) Molybdenum Olefin Complexes: Ethylene Dimerization and Alkene Dehydrogenation
Organometallics, 2017, 36 (21), pp 4215–4223
DOI: 10.1021/acs.organomet.7b00653

Cobalt-Catalyzed Cross-Coupling Reactions of Arylboronic Esters and Aryl Halides
Organometallics, 2017, 36 (22), pp 4363–4366
DOI: 10.1021/acs.organomet.7b00726

Activation of Dioxygen by Dimethylplatinum(II) Complexes
Organometallics, 2017, 36 (21), pp 4169–4178
DOI: 10.1021/acs.organomet.7b00614