October 2019 - ACS Axial | ACS Publications

How to Publish Physical Chemistry Research Fast

Physical chemists, biophysical chemists, chemical physicists, physicists, material scientists, and engineers; think about the last paper you published:

  • How long did it take to receive an editorial decision?
  • Did you have to submit to more than one journal before getting accepted
  • Do you wish you could have gotten your results to the community faster?

If you answered “yes” to this last question, we may have a better option for you.

Publish Fast with JPC L

It takes an average of fewer than 6 weeks from the time a manuscript is submitted to The Journal of Physical Chemistry Letters to the time it’s accepted. That speed to a decision is followed by the article appearing online as an ASAP Article in a matter of days—sometimes just a matter of hours after author proof corrections are returned.

This makes publishing with JPC L the fastest way to get your cutting-edge physical chemistry research to the community.

The community has demonstrated that it values this speed by quickly using JPC L papers to inform their own research. You can see this in the journal’s 2018 Immediacy Index rating of 1.50.

JPC L editors are committed to providing the highest-quality editing and peer-review as quickly as possible,” says Deputy Editor Gregory D. Scholes. “We’re all researchers and authors in addition to being editors, so we know speed makes a difference.”

Learn more about how to publish fast with JPC L.

5 Featured Perspectives

Perspectives are another way JPC L provides the community with cutting-edge research fast.  JPC L Perspectives bring you state-of-the-art research on new and emerging areas of physical chemistry from leading researchers in the field.

Check out these recent Perspectives from JPC L:

Wave-Particle Duality in Complex Quantum Systems
J. Phys. Chem. Lett., 2019, 10 (9), pp 2121-2129
DOI: 10.1021/acs.jpclett.9b00676


2D Transition Metal MXene-Based Photocatalysts for Solar Fuel Generation
J. Phys. Chem. Lett., 2019, 10 (12), pp 3488-3494
DOI: 10.1021/acs.jpclett.9b00736


Cross-Effect  Dynamic Nuclear Polarization Explained: Polarization, Depolarization and Oversaturation
J. Phys. Chem. Lett., 2019, 10 (3), pp 548-558
DOI: 10.1021/acs.jpclett.8b02834


Reducing Defects in Halide Perovskite Nanocrystals for Light-Emitting Applications
J. Phys. Chem. Lett., 2019, 10 (10), pp 2629-2640
DOI: 10.1021/acs.jpclett.9b00689


Frequency-, Time-, and Wavevector-Resolved Ultrafast Incoherent Diffraction of Noisy X-ray Pulses
J. Phys. Chem. Lett., 2019, 10, (19), pp 5805-5814
DOI: 10.1021/acs.jpclett.9b00924


Read more JPC L Perspectives.

JPC L and Perovskites Celebrate 10 Years

2019 is JPC L’s 10th year of publication and the 10th anniversary of the discovery of perovskite photovoltaics—a seminal finding in physical chemistry, materials, and energy research that set off a chain of rapid discoveries and innovations.

“The JPC L team is proud to have been part of the fast-moving field of perovskite research almost from the start. We publish broadly across all areas of physical chemistry, but adapt rapidly to promote papers in new and fast-moving new fields,” says Professor Scholes.

The JPC L team is also excited to continue publishing perovskite research as both the journal and the field move into their second decade. They recently examined the work at the forefront of the field in a Perspective Collection—Perovskites: Energy Conversion and Optical Applications.

Learn more: Read Perovskites: Energy Conversion and Optical Applications.


Fluorescent Probe Brings Toxin Linked to Colon Cancer to Light

Over the last decade, cancer researchers have learned that a highly reactive, DNA-damaging toxin called colibactin could mark the onset of colon cancer. Certain strains of Escherichia coli in the gut produce the genotoxin, and up to 67% of people with colon cancer harbor such strains, compared with only 20% of those without the disease. But scientists still don’t have a full picture of colibactin’s structure or its mechanism of action because no one has managed to isolate the compound. To make isolation easier, a team led by Kenji Watanabe of the University of Shizuoka has developed a fluorescent probe that allows fast, high-throughput screening of colibactin-producing bacteria and identification of high-producing strains. With such strains in hand, scientists could have a better shot at isolating the compound and determining its complete structure, the researchers say.

The fluorescent probe works by detecting the activity of ClbP, a peptidase that is part of the final steps of colibactin synthesis. ClbP removes a protective group, N-myristoyl-D-asparagine (N-myr-Asn), from the colibactin precursor, turning the molecule into the active genotoxin, which then gets secreted out of the E. coli cells. Inspired by this process, researchers made their probe by attaching a fluorescent tag to N-myr-Asn and then delivered it to cultures of individual bacterial strains. When active ClbP is present, the enzyme recognizes its N-myr-Asn target and cleaves the probe’s fluorescent tag, resulting in an increase in fluorescence. From this signal, researchers can infer which bacterial strains have ClbP activity and therefore are producing colibactin.

Watanabe and coworkers tested the probe with colon cancer tissue samples in 96-well plates. The probe revealed the presence of colibactin-producing bacteria in the samples as accurately as polymerase chain reaction (PCR), the gold standard test. They also showed that higher fluorescence intensities corresponded with higher colibactin production levels in E. coli strains. One high-producing strain identified by the probe made 26 times as much colibactin as a strain commonly used as a positive control.

The probe could also help screen human stool samples directly to identify colibactin-producing strains, even before cancer develops, Watanabe says. Compared with conventional identification methods, such as PCR and liquid chromatography/mass spectrometry, this probe-based fluorescent assay is cheap and takes only a few hours, he adds.

Watanabe’s team is not alone in developing probes to find colibactin-producing bacteria. A group led by Harvard University’s Emily Balskus, whose team revealed that colibactin damages DNA in the gut through alkylation, recently reported a similar fluorescence-tagged ClbP probe that they tested in vitro. Matthew Volpe, a graduate student who led the work, says it’s exciting to see the two studies complement each other. He adds that the activity difference between strains identified using the Watanabe group’s probe is “quite remarkable.” The next critical question, he says, is whether the high-producing E. colistrains found in this study are actually more genotoxic than other strains when they are in the human gut.

Earlier this year, Watanabe established a company called Adenoprevent that aims to offer screening services to people who want to know whether they host colibactin-producing E. coli, a high-risk indicator for colon cancer. Watanabe says he aims to test 18 million samples a year by 2025.

This article is reproduced with permission from C&EN (© American Chemical Society). The article was first published on July 17, 2019.

What Keeps Papers Out of ACS Publications Journals?

Prashant Kamat is the John A. Zahm Professor of Science in the Department of Chemistry & Biochemistry and Radiation Laboratory at the University of Notre Dame, and one of the Co-Editors of the new, digital-first ACS Guide to Scholarly Communication.

What is your area of research?

For more than three decades, our research has helped  to build bridges between physical chemistry and materials science by  developing nanomaterials and light-harvesting assemblies that promise cleaner and more efficient light energy conversion. Our research aims to provide a fundamental understanding of light-induced processes in hybrid assemblies and identify strategies to improve the efficiency of solar cells and optoelectronic devices.

What was your reason for working on the new ACS Guide to Scholarly Communication?

I have been working with ACS Publications Journals as an Editor/Editor-in-Chief since 2003. I have seen tens of thousands of submissions, many of which were rejected because of poor composition, flawed graphics, or failure to meet the journal scope. Along with other editors, I have written several editorials highlighting the important aspects of scientific publications and making the article scientifically effective. To work on the ACS Guide to Scholarly Communication is an excellent opportunity to communicate these points to the broader scientific community.

What are you most excited about with the new ACS Guide to Scholarly Communication?

It is important to communicate with authors about composing a scientific article effectively and thus train the next generation of scientists. The ACS Guide to Scholarly Communication is a great opportunity to work with other experts in completing a project that will be useful to our scientific community.

Why is the new ACS Guide to Scholarly Communication so important to their industry?

Being in academia, we educate undergraduate and graduates by providing them a platform to conduct research. Many of them will write their first scientific paper during this period. The ACS Guide to Scholarly Communication will offer a good reference to composing a manuscript with minimum flaws.

What one piece of advice would you give for young chemists?

Please pay attention to each element of a scientific article while you are writing. Refer to the ACS Guide to Scholarly Communication for the useful tips while composing your next manuscript with an attractive title, good graphics, and a well-rounded discussion of the results.

Why would someone in your academic research benefit from access to the ACS Guide to Scholarly Communication?

The way we communicate scientific results has changed over the years. New features such as open access, preprints, TOC graphics, etc. have been introduced in the publication domain in recent years. This guide will provide you all the necessary information to prepare a research article and stay ahead of the competition.

Learn more about the new, digital-first ACS Guide to Scholarly Communication, coming in 2020.

Aluminum Complex Busts Open Benzene’s Ring

Benzene is big business. A natural part of crude oil, the chemical is a starting material for plastics, drugs, detergents, and more. Yet because of the molecule’s hardiness, limited chemical pathways exist for transforming benzene into other things. Now, researchers report a process that activates a carbon-carbon bond in benzene and converts the cyclic molecule into a linear one. The strategy might one day expand the range of complex molecules derived from petroleum feedstocks.

“One of the first things students learn about organic chemistry is the amazing stability of aromatic ring systems, with the simplest of these being benzene,” says organometallic chemist Francesca Kerton of Memorial University of Newfoundland, who was not involved with the study. Modifications to aromatic carbon-hydrogen bonds are far more common than anything involving aromatic carbon-carbon bonds, she explains. The new work “is therefore unexpected and could open up new avenues,” she says.

Last year, Simon Aldridge and Jose Goicoechea of the University of Oxford and their colleagues reported an aluminum complex that could activate benzene C–H bonds, potentially making it easier to couple other chemical groups to benzene’s ring. The work marked an advance because aluminum is cheaper and more environmentally benign than the transition metals typically used for such transformations. During follow-up research, to their amazement, the team made a related complex that inserts itself into a benzene C–C bond instead, thus activating it. The reaction is reversible and takes place at room temperature in an inert atmosphere.

“We didn’t believe it at first,” says Petra Vasko, a postdoc at the University of Jyväskylä, who along with fellow Oxford postdoc Jamie Hicks is a coauthor on the new work. “Jamie had to go back and do the experiments a few more times” to verify the result, which Vasko corroborated with computational studies.

This isn’t the first time chemists have wedged open benzene’s ring, Aldridge says. One well-known instance, the Buchner ring expansion, dates to the 19th century. But scant examples exist, and all involve generating fleeting, hard-to-control species in a reaction mixture. “Whereas in our system, you can make the aluminum compound that does the chemistry and stick it in a bottle,” as long as it’s kept under an inert atmosphere, Aldridge says.

Columbia University’s Gerard Parkin has activated C–C bonds in a different aromatic compound, and he heard about the work during a May visit to Oxford. “The facile, reversible cleavage of a C–C bond in benzene is an impressive achievement for any metal and is especially so for aluminum, a main group metal,” he says. Main group metals are devoid of chemically accessible d orbitals, which typically limit their reactivity compared to transition metals, he explains.

The team has made just one linear product from opening benzene’s ring so far. Goicoechea says that the chemistry is still at proof-of-concept stage. A big goal, he says, is a reaction that requires only catalytic amounts of aluminum instead of the stoichiometric amounts required currently.

This article is reproduced with permission from C&EN (© American Chemical Society). The article was first published on July 15, 2019.

Special Issue Call for Papers: Chemical Microbiology

ACS Chemical Biology and ACS Infectious Diseases are seeking submissions for a joint Special Issue, “Chemical Microbiology,” which will publish in early 2020. Erin Carlson of the University of Minnesota, the guest editor for this Special Issue, is an Editorial Advisory Board member of both journals.

I interviewed Dr. Carlson to help interested authors understand what we are looking for in this Special Issue. 

What are the most exciting innovations and discoveries in chemical microbiology that you’ve read about recently?

The recent surge in the development of tools to more deeply understand how microbes interact with their host is incredibly exciting. This ranges from characterization of receptors that promote interactions between eukaryotic and prokaryotic organisms, the resulting immune response, breakdown of drugs by the gut microbiome, and the natural products that microbes generate that are both beneficial and detrimental to the host.

What types of innovations and discoveries are you hoping to see in the papers submitted to this Special Issue?

One of the standing challenges in the study of bacteria is our inability to readily internalize small molecules and other reagents. I look forward to creative and exciting demonstrations of methods that can be used in live bacteria.

What types of researchers/research groups should submit their research to this Special Issue?

All chemists that use the tools of this trade to study microbes and all microbiologists that have incorporated methods from the field of chemistry. All traditional disciplines of chemistry have valuable contributions to make to the field of Chemical Microbiology, ranging from organic synthesis to analytical measurements, to molecular modeling.

Anything else you’d like to tell people about the Special Issue?

We are excited to see papers on all different types of microbes!

Submit your papers by the deadline: December 1, 2019.

For any pre-submission inquiries: chemmicrobio@acs.org

Why Chemistry Honors Need to Be More Representative

Analytical Chemistry Editor-in-Chief Jonathan V. Sweedler was recently named to the #1 spot in the 2019 Power List, published by The Analytical Scientist. He had the following to say about the list and its implications for the wider field.

While it is always fun to see your name on a list of influential measurement scientists, I have several thoughts to share. First, it is gratifying to see the number of ACS measurement science journal editors, associate editors, and editorial advisory board members included. Our journals’ successes are driven by their expertise.

However, I also notice who is not included and question if the list is truly representative of the current state of the field. For example, women make up only about 30% of the list, with only three in the top 20. I wonder why. Does it accurately represent the number of women nominated by readers of The Analytical Scientist, and more importantly, reflect those who should be recognized for making notable contributions to the field? It is hard to know without knowing more about the selection process. Regardless of the reason, as a discipline, we must do better than this.

Also surprising is the lack of scientists from Asia. At a time when more than a third of the published analytical manuscripts are from Asia, I would expect similar numbers of scientists from this region to be included in a list designed to showcase: “…the tremendous range of talent, ingenuity and leadership present across all corners of analytical science on a global scale.” China, Japan, and Korea have many world leaders in measurement science, and with some notable exceptions, they are underrepresented in the Power List.

Thus, while I applaud the effort to generate a list of the top 100 analytical scientists, I hope all of us who participate in the nomination and selection process strive for a more representative list in the future.

Saluting Excellence in Analytical Chemistry

The 2019 Power List from The Analytical Scientist is here! This year’s list is filled with familiar faces for anyone in the analytical sciences community who reads ACS Publications journals. The publication says the list, which has undergone a number of changes in recent years before returning to the top 100 format, exists for the purpose of”showcasing the tremendous range of talent, ingenuity and leadership present across all corners of analytical science on a global scale.”

This year’s list includes 100 of the most influential analytical scientists, with number 1-20 appearing in ranked order, while the remaining 80 are listed alphabetically.  A total of 17 names on the list are Editors of ACS Publications journals, including 7 of the top 20, while several more are either former editors or serve on journal Editorial Advisory Boards.

The editors on the list are compiled below by their respective journals, including the Journal of the American Society for Mass Spectrometry, which officially joins the ACS Publications family in January 2020. Editors’ positions on the list are unranked, unless otherwise specified.

ACS Sensors

Editor-in-Chief Justin Gooding

Analytical Chemistry

Editor-in-Chief Jonathan Sweedler (#1)

Associate Editor Robert Kennedy (#3)

Associate Editor Gert Desmet (#7)

Associate Editor Dan Armstrong (#8)

Associate Editor Vicki Wysocki (#13)

Associate Editor Norm Dovichi (#14)

Associate Editor Christy Haynes

Associate Editor Emily Hilder

Associate Editor Fran Ligler

Associate Editor Xiaohong Fang

Associate Editor Yoshi Baba

Environmental Science & Technology

Associate Editor Susan Richardson

Journal of the American Society for Mass Spectrometry

Editor-in-Chief Joseph Loo

Associate Editor Jennifer Brodbelt

Associate Editor Lingjun Li

Journal of Proteome Research

Editor-in-Chief John R. Yates, III (#4)

“This is excellent recognition of the power of measurement science,” said Yates.

Sweedler took the honor as an opportunity to call for chemistry honors to be more representative of the broader analytical chemistry community.

Congratulations to all the esteemed chemists included on this year’s list!

Click Chemistry Offers a Way to Turn Cells into Potential Therapies

Cell-based therapies are becoming more prevalent in medical practice. For example, chimeric antigen receptor T-cell (CAR-T) therapy works by removing a patient’s immune cells from their blood, genetically modifying them to express tumor-protein receptors, and then infusing the cells back into the patient. However, the process can be inefficient, costly, and time consuming. Now, researchers have demonstrated a simpler method of modifying cells: they synthesize a water-soluble polymer that can click right onto glycan molecules on the cell surface. It’s still far from clinical use, but the method could offer a promising alternative to CAR-T therapy and also be a way to attach drugs, imaging agents, and other therapies onto cells, the researchers say.

The advantage is that it’s a straightforward chemical method, says Matthew I. Gibson, a polymer chemist at the University of Warwick. His group used a process called glycan metabolic labeling, developed by Carolyn R. Bertozzi of Stanford University and coworkers. All mammalian cells are coated in a thick layer of glycan carbohydrate molecules. By simply feeding the cell a sugar that’s been modified to include a particular functional group, “that sugar will be metabolized by the cell, and some of that functionality is expressed on the cell surface,” Gibson says.

In this study, the group fed human lung carcinoma cells a sugar with an azide group, which is well known for doing click chemistry. “We can use the azide as a handle to reprogram the cell surface with a new functionality,” he says. As a proof of principle, the researchers mixed in a polymer, N-hydroxyethyl acrylamide, which reacted with the azides expressed on the surface of the cells, clicking on via a metal-free cycloaddition.

The group then used confocal microscopy and flow cytometry to see that the polymers expressed on the surface of the cells were not embedded in the cell membrane and that they stayed on the surface for a reasonable amount of time. “If the label falls off, that’s not much use,” Gibson says. “This method is relatively robust.” They also ran a viability assay, because sometimes attaching certain molecules can kill cells. “We don’t lose any of them,” he says.

The authors go after a major target of programmable cells—glycans, says Craig J. Hawker, a polymer chemist at the University of California, Santa Barbara, and their simple and straightforward approach is very attractive. “It will allow a wide range of researchers access to synthetically functionalized cell surfaces, greatly expanding this valuable and important field,” he says.

In the future, Gibson hopes to add some potentially therapeutic functional groups to the polymers with his new method.

This article is reproduced with permission from C&EN (© American Chemical Society). The article was first published on July 03, 2019.

Submit Your Nominations for ACS Publications’ 2020 Inorganic & Organic Chemistry Portfolio Awards

ACS Publications’ Inorganic & Organic Chemistry Portfolio is now accepting nominations for four lectureship awards that will be distributed in 2020. The deadline to submit your nomination(s) for each award is January 15, 2020. 

Inorganic Chemistry Lectureship Award is co-sponsored by Inorganic Chemistry and the Division of Inorganic Chemistry of the American Chemical Society. It was launched in 2013 to recognize an individual who has demonstrated creativity and impact in leading research in inorganic chemistry.

Submit Your Nomination for the Inorganic Chemistry Lectureship Award

The Journal of Organic Chemistry Outstanding Publication of the Year Award is co-sponsored by The Journal of Organic Chemistry and the ACS Division of Organic Chemistry.  The award honors the author of an outstanding article published in The Journal of Organic Chemistry in 2019 (either an issue or ASAP)  that demonstrates creativity and impact in the field of organic chemistry, broadly based.

Submit Your Nomination for The Journal of Organic Chemistry Outstanding Publication of the Year Award

Organometallics Distinguished Author Award is co-sponsored by Organometallics, the ACS Division of Organic Chemistry, and the Division of Inorganic Chemistry of the American Chemical Society. This award recognizes the author of exceptional papers published in Organometallics in 2019. The articles chosen should emphasize the importance of organometallic chemistry and have a profound impact on organic and inorganic chemistry as a whole.

Submit Your Nomination Organometallics Distinguished Author Award

Organic Letters Outstanding Publication of the Year Award is co-sponsored by Organic Letters and the ACS Division of Organic Chemistry. The award honors the author of an outstanding letter published in 2019 that demonstrates creativity and impact in the field of organic chemistry, broadly based.

Submit Your Nomination Organic Letters Outstanding Publication of the Year Award

Award Recipients will each receive an honorarium of $3,000, an award plaque, and a $1,500 travel sponsorship to attend a symposium at the Fall 2020 ACS National Meeting & Exposition in San Francisco, CaliforniaMore information on this event will follow as the date nears!

Discover the Most-Read Physical Chemistry Articles of September 2019

There are lots of different ways to look at the reach of an article. You can look at citations, Altmetric Attention Scores, awards, and more. One way to consider the influence of an article is just by looking at how many people chose to read it. To that end, we’ve compiled lists of the five most-read chemistry articles that appeared in each ACS Publications journal in September 2019, including research, reviews, perspectives, and editorial pieces. These lists were not chosen by the journal’s editors and should not be taken as a “best of” list, but as another perspective on where the chemistry community allocated their attention.

Get free monthly updates on the most-read research in your field.

Read more of September’s most-read articles.

ACS Applied Energy Materials


Nitrogen-Doped Mesostructured Carbon-Supported Metallic Cobalt Nanoparticles for Oxygen Evolution Reaction
Open Access Through ACS AuthorChoice
DOI: 10.1021/acsaem.9b01183

Tailoring the Surface of Silicon Nanoparticles for Enhanced Chemical and Electrochemical Stability for Li-Ion Batteries
DOI: 10.1021/acsaem.9b01601

Room-Temperature Fluoride Shuttle Batteries Based on a Fluorohydrogenate Ionic Liquid Electrolyte
DOI: 10.1021/acsaem.9b01260

The Central Role of Ligand Conjugation for Properties of Coordination Complexes as Hole-Transport Materials in Perovskite Solar Cells
Open Access Through ACS AuthorChoice
DOI: 10.1021/acsaem.9b01223

Influence of Reduced Cu Surface States on the Photoelectrochemical Properties of CuBi2O4
Open Access Through ACS AuthorChoice
DOI: 10.1021/acsaem.9b01333

ACS Earth and Space Chemistry


Secondary Organic Aerosol Formation from Healthy and Aphid-Stressed Scots Pine Emissions
Open Access Through ACS AuthorChoice
DOI: 10.1021/acsearthspacechem.9b00118

Compound-Specific Stable Carbon Isotope Ratios of Terrestrial Biomarkers in Urban Aerosols from Beijing, China
DOI: 10.1021/acsearthspacechem.9b00113

Insight into the Role of Water-Soluble Organic Solvents for the Cloud Condensation Nuclei Activation of Cholesterol
DOI: 10.1021/acsearthspacechem.9b00161

Ice Nucleation of Model Nanoplastics and Microplastics: A Novel Synthetic Protocol and the Influence of Particle Capping at Diverse Atmospheric Environments
DOI: 10.1021/acsearthspacechem.9b00132

Observations of Cometary Organics: A Post Rosetta Review
DOI: 10.1021/acsearthspacechem.9b00129

ACS Energy Letters


Single-Atom Catalysts: Are All Sites Created Equal?
DOI: 10.1021/acsenergylett.9b01820

In Situ Modification of a Delafossite-Type PdCoO2 Bulk Single Crystal for Reversible Hydrogen Sorption and Fast Hydrogen Evolution
Open Access Through ACS AuthorChoice
DOI: 10.1021/acsenergylett.9b01527

Molecular Insights into Heterogeneous Processes in Energy Storage and Conversion
DOI: 10.1021/acsenergylett.9b01701

Engineered Enzymes and Bioinspired Catalysts for Energy Conversion
Open Access Through ACS Editors’ Choice
DOI: 10.1021/acsenergylett.9b01308

Electrochemical Nitrogen Reduction: Identification and Elimination of Contamination in Electrolyte
DOI: 10.1021/acsenergylett.9b01573

ACS Photonics


Self-Rolled Multilayer Metasurfaces
Open Access Through ACS AuthorChoice
DOI: 10.1021/acsphotonics.9b00816

Second Harmonic and Sum-Frequency Generations from a Silicon Metasurface Integrated with a Two-Dimensional Material
DOI: 10.1021/acsphotonics.9b00553

Graphene-Based Surface Enhanced Vibrational Spectroscopy: Recent Developments, Challenges, and Applications
DOI: 10.1021/acsphotonics.9b00645

Ultrafast Dynamics of Hot Electrons in Nanostructures: Distinguishing the Influence on Interband and Plasmon Resonances
DOI: 10.1021/acsphotonics.9b00793

High Carrier Mobility in HgTe Quantum Dot Solids Improves Mid-IR Photodetectors
DOI: 10.1021/acsphotonics.9b01050

Energy & Fuels


Recent Advances in Heavy Oil Upgrading Using Dispersed Catalysts
DOI: 10.1021/acs.energyfuels.9b01532

Resins and Asphaltenes of Light and Heavy Oils: Their Composition and Structure
DOI: 10.1021/acs.energyfuels.9b00285

Molecular Structure and Solubility Determination of Asphaltenes
DOI: 10.1021/acs.energyfuels.9b01737

Anaerobic Thermophilic Digestion of Maotai-Flavored Distiller’s Grains: Process Performance and Microbial Community Dynamics
DOI: 10.1021/acs.energyfuels.9b02582

Interactions between Rock/Brine and Oil/Brine Interfaces within Thin Brine Film Wetting Carbonates: A Molecular Dynamics Simulation Study
DOI: 10.1021/acs.energyfuels.9b00496

Industrial & Engineering Chemistry Research


Preface for the Special Issue on Biorenewable Energy and Chemicals
DOI: 10.1021/acs.iecr.9b04442

I&EC Research 2019 Excellence in Review Awards
DOI: 10.1021/acs.iecr.9b04732

Multiscale Modeling of (Hemi)cellulose Hydrolysis and Cascade Hydrotreatment of 5-Hydroxymethylfurfural, Furfural, and Levulinic Acid
Open Access Through ACS AuthorChoice
DOI: 10.1021/acs.iecr.9b00898

Impact of Nanotechnology on Enhanced Oil Recovery: A Mini-Review
Open Access Through ACS AuthorChoice
DOI: 10.1021/acs.iecr.9b03693

Preparation of Carboxy-Functionalized Covalent Organic Framework for Efficient Removal of Hg2+ and Pb2+ from Water
DOI: 10.1021/acs.iecr.9b03138

Journal of Chemical & Engineering Data


Solubility of Water in Hydrogen at High Pressures: A Molecular Simulation Study
Open Access Through ACS AuthorChoice
DOI: 10.1021/acs.jced.9b00513

Extension of Vibrating-Wire Viscometry to Electrically Conducting Fluids and Measurements of Viscosity and Density of Brines with Dissolved CO2 at Reservoir Conditions
Open Access Through ACS Editors’ Choice
DOI: 10.1021/acs.jced.9b00248

DOI: 10.1021/acs.jced.9b00791

Correction to “Ternary Liquid–Liquid Equilibrium of Toluene + Dimethyl Carbonate + ILs at 298.15 K and Atmospheric Pressure”
DOI: 10.1021/acs.jced.9b00823

Fick Diffusion Coefficients of the Gaseous CH4–CO2 System from Molecular Dynamics Simulations Using TraPPE Force Fields at 101.325, 506.625, 1013.25, 2533.12, and 5066.25 kPa
DOI: 10.1021/acs.jced.8b01198

Journal of Chemical Information and Modeling


Predicting Drug–Target Interaction Using a Novel Graph Neural Network with 3D Structure-Embedded Graph Representation
DOI: 10.1021/acs.jcim.9b00387

New Trends in Virtual Screening
DOI: 10.1021/acs.jcim.9b00728

Comment on “Evaluating Unexpectedly Short Non-covalent Distances in X-ray Crystal Structures of Proteins with Electronic Structure Analysis”
DOI: 10.1021/acs.jcim.9b00473

Molecular Simulation in Latin America: Coming of Age
DOI: 10.1021/acs.jcim.9b00589

Learning To Predict Reaction Conditions: Relationships between Solvent, Molecular Structure, and Catalyst
DOI: 10.1021/acs.jcim.9b00313

Journal of Chemical Theory and Computation


Large-Scale Benchmark of Exchange–Correlation Functionals for the Determination of Electronic Band Gaps of Solids
Open Access Through ACS Editors’ Choice
DOI: 10.1021/acs.jctc.9b00322

EnzyDock: Protein–Ligand Docking of Multiple Reactive States along a Reaction Coordinate in Enzymes
DOI: 10.1021/acs.jctc.9b00366

Development of an Advanced Force Field for Water Using Variational Energy Decomposition Analysis
DOI: 10.1021/acs.jctc.9b00478

Fragment Binding Pose Predictions Using Unbiased Simulations and Markov-State Models
DOI: 10.1021/acs.jctc.9b00069

ωB2PLYP and ωB2GPPLYP: The First Two Double-Hybrid Density Functionals with Long-Range Correction Optimized for Excitation Energies
DOI: 10.1021/acs.jctc.9b00013

The Journal of Physical Chemistry A


Short Excited-State Lifetimes Enable Photo-Oxidatively Stable Rubrene Derivatives
DOI: 10.1021/acs.jpca.9b04203

Machine Learning for Predicting Electron Transfer Coupling
DOI: 10.1021/acs.jpca.9b04256

Gas-Phase Vibrational Spectroscopy of the Hydrocarbon Cations l-C3H+, HC3H+, and c-C3H2+: Structures, Isomers, and the Influence of Ne-Tagging
Open Access Through ACS AuthorChoice
DOI: 10.1021/acs.jpca.9b06176

Observation of Rainbows in the Rotationally Inelastic Scattering of NO with CH4
DOI: 10.1021/acs.jpca.9b06806

Prediction of Intramolecular Reorganization Energy Using Machine Learning
DOI: 10.1021/acs.jpca.9b02733

The Journal of Physical Chemistry B


Effect of Liposomal Encapsulation on the Chemical Exchange Properties of Diamagnetic CEST Agents
Open Access Through ACS AuthorChoice
DOI: 10.1021/acs.jpcb.9b02280

Vibrational Coupling on Stepwise Hydrogen Bond Formation of Amide I
DOI: 10.1021/acs.jpcb.9b05118

Studying Hemoglobin and a Bare Metal–Porphyrin Complex Immobilized on Functionalized Silicon Surfaces Using Synchrotron X-ray Reflectivity
DOI: 10.1021/acs.jpcb.9b03085

Dynamics of Water Molecules and Ions in Concentrated Lithium Chloride Solutions Probed with Ultrafast 2D IR Spectroscopy
DOI: 10.1021/acs.jpcb.9b06038

Force Field Comparison of GM1 in a DOPC Bilayer Validated with AFM and FRET Experiments
DOI: 10.1021/acs.jpcb.9b05095

The Journal of Physical Chemistry C


Critical Knowledge Gaps in Mass Transport through Single-Digit Nanopores: A Review and Perspective
DOI: 10.1021/acs.jpcc.9b02178

Hydrodeoxygenation of Guaiacol as a Bio-Oil Model Compound over Pillared Clay-Supported Nickel–Molybdenum Catalysts
Open Access Through ACS AuthorChoice
DOI: 10.1021/acs.jpcc.9b01890

Exploring the Catalytic Properties of Unsupported and TiO2-Supported Cu5 Clusters: CO2 Decomposition to CO and CO2 Photoactivation
Open Access Through ACS AuthorChoice
DOI: 10.1021/acs.jpcc.9b06620

Photocatalytic Water Splitting Cycle in a Dye-Catalyst Supramolecular Complex: Ab Initio Molecular Dynamics Simulations
Open Access Through ACS AuthorChoice
DOI: 10.1021/acs.jpcc.9b06401

Effect of Surface Ligand on Charge Separation and Recombination at CsPbI3 Perovskite Quantum Dot/TiO2 Interfaces
DOI: 10.1021/acs.jpcc.9b06725

The Journal of Physical Chemistry Letters


Relaxation Dynamics and Genuine Properties of the Solvated Electron in Neutral Water Clusters
Open Access Through ACS AuthorChoice
DOI: 10.1021/acs.jpclett.9b01802

Band Gap Engineering in Cs2(NaxAg1–x)BiCl6 Double Perovskite Nanocrystals
DOI: 10.1021/acs.jpclett.9b02168

Nuclear Quantum Effects in Hydrophobic Nanoconfinement
Open Access Through ACS AuthorChoice
DOI: 10.1021/acs.jpclett.9b01835

A Machine Learning Approach for Prediction of Rate Constants
DOI: 10.1021/acs.jpclett.9b01810

Artificial Intelligence Approach To Investigate the Longevity Drug
DOI: 10.1021/acs.jpclett.9b02220