Discover the Most Read Applied Chemistry Articles of Jan. 2017

What were chemists reading in January of 2017? To find out, we’ve compiled lists of the five most-read applied chemistry articles that appeared in each a chemistry ACS Publications journal in January 2017, including research, reviews, perspectives and editorial pieces. These lists were not chosen by the journal’s 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.

Analytical Chemistry | Biological Chemistry| Materials Science & Engineering | Multidisciplinary Journals| Organic/Inorganic Chemistry | Physical Chemistry |
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ACS Applied Materials & Interfaces

DNA Origami–Graphene Hybrid Nanopore for DNA Detection
Open Access Through Editors’ Choice
ACS Appl. Mater. Interfaces, 2017, 9 (1), pp 92–100
DOI: 10.1021/acsami.6b11001

Engineering Phototheranostic Nanoscale Metal–Organic Frameworks for Multimodal Imaging-Guided Cancer Therapy
ACS Appl. Mater. Interfaces, 2017, 9 (3), pp 2040–2051
DOI: 10.1021/acsami.6b11579

Reusable Catalyst for Transfer Hydrogenation of Aldehydes and Ketones Designed by Anchoring Palladium as Nanoparticles on Graphene Oxide Functionalized with Selenated Amine
ACS Appl. Mater. Interfaces, 2017, 9 (3), pp 2223–2231
DOI: 10.1021/acsami.6b10457

Ultrafine Co-based Nanoparticle@Mesoporous Carbon Nanospheres toward High-Performance Supercapacitors
ACS Appl. Mater. Interfaces, 2017, 9 (2), pp 1746–1758
DOI: 10.1021/acsami.6b11958

Yolk–Shell TiO2@C Nanocomposite as High-Performance Anode Material for Sodium-Ion Batteries
ACS Appl. Mater. Interfaces, 2017, 9 (1), pp 345–353
DOI: 10.1021/acsami.6b12001

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ACS Biomaterials Science & Engineering

Poly(ethylene glycol)-Based Coatings Combining Low-Biofouling and Quorum-Sensing Inhibiting Properties to Reduce Bacterial Colonization
Open Access Through ACS Editors’ Choice
ACS Biomater. Sci. Eng., 2017, 3 (1), pp 78–87
DOI: 10.1021/acsbiomaterials.6b00579

Theranostic Nanoparticles for MRI-Guided Thermochemotherapy: “Tight” Clustering of Magnetic Nanoparticles Boosts Relaxivity and Heat-Generation Power
Open Access Through ACS Editors’ Choice
ACS Biomater. Sci. Eng., 2017, 3 (1), pp 95–105
DOI: 10.1021/acsbiomaterials.6b00536

Continued Growth in 2017
ACS Biomater. Sci. Eng., 2017, 3 (1), pp 1–1
DOI: 10.1021/acsbiomaterials.6b00797

Biocompatibility Pathways: Biomaterials-Induced Sterile Inflammation, Mechanotransduction, and Principles of Biocompatibility Control
ACS Biomater. Sci. Eng., 2017, 3 (1), pp 2–35
DOI: 10.1021/acsbiomaterials.6b00607

Membrane Fusion-Mediated Gold Nanoplating of Red Blood Cell: A Bioengineered CT-Contrast Agent
ACS Biomater. Sci. Eng., 2017, 3 (1), pp 36–41
DOI: 10.1021/acsbiomaterials.6b00573

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ACS Combinatorial Science

Expediting Combinatorial Data Set Analysis by Combining Human and Algorithmic Analysis
Open Access Through Editors’ Choice
ACS Comb. Sci., 2017, 19 (1), pp 1–8
DOI: 10.1021/acscombsci.6b00151

Automated Phase Mapping with AgileFD and its Application to Light Absorber Discovery in the V–Mn–Nb Oxide System
Open Access Through Editors’ Choice
ACS Comb. Sci., 2017, 19 (1), pp 37–46
DOI: 10.1021/acscombsci.6b00153

Chemoselective Coupling Preserves the Substrate Integrity of Surface-Immobilized Oligonucleotides for Emulsion PCR-Based Gene Library Construction
ACS Comb. Sci., 2017, 19 (1), pp 9–14
DOI: 10.1021/acscombsci.6b00146

Fast Optimization of LiMgMnOx/La2O3 Catalysts for the Oxidative Coupling of Methane
ACS Comb. Sci., 2017, 19 (1), pp 15–24
DOI: 10.1021/acscombsci.6b00108

Using Similarity Metrics to Quantify Differences in High-Throughput Data Sets: Application to X-ray Diffraction Patterns
ACS Comb. Sci., 2017, 19 (1), pp 25–36
DOI: 10.1021/acscombsci.6b00142

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ACS Energy Letters

Graphene Interface Engineering for Perovskite Solar Modules: 12.6% Power Conversion Efficiency over 50 cm2 Active Area
ACS Energy Lett., 2017, 2 (1), pp 279–287
DOI: 10.1021/acsenergylett.6b00672

Nickel-Rich Layered Cathode Materials for Automotive Lithium-Ion Batteries: Achievements and Perspectives
ACS Energy Lett., 2017, 2 (1), pp 196–223
DOI: 10.1021/acsenergylett.6b00594

Marching into the New Year
ACS Energy Lett., 2017, 2 (1), pp 263–264
DOI: 10.1021/acsenergylett.6b00685

Au–CsPbBr3 Hybrid Architecture: Anchoring Gold Nanoparticles on Cubic Perovskite Nanocrystals
Open Access Through ACS AuthorChoice
ACS Energy Lett., 2017, 2 (1), pp 88–93
DOI: 10.1021/acsenergylett.6b00592

Energy Transfer in Quantum Dot Solids
Open Access Through ACS AuthorChoice
ACS Energy Lett., 2017, 2 (1), pp 154–160
DOI: 10.1021/acsenergylett.6b00569

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ACS Infectious Diseases

Biochemical and Structural Characterization of Selective Allosteric Inhibitors of the Plasmodium falciparum Drug Target, Prolyl-tRNA-synthetase
Open Access Through ACS AuthorChoice
ACS Infect. Dis., 2017, 3 (1), pp 34–44
DOI: 10.1021/acsinfecdis.6b00078

The Inosine Monophosphate Dehydrogenase, GuaB2, Is a Vulnerable New Bactericidal Drug Target for Tuberculosis
Open Access Through ACS AuthorChoice
ACS Infect. Dis., 2017, 3 (1), pp 5–17
DOI: 10.1021/acsinfecdis.6b00102

The Bare Essentials of Antibiotic Target Validation
ACS Infect. Dis., 2017, 3 (1), pp 2–4
DOI: 10.1021/acsinfecdis.6b00185

Reviving Antibiotics: Efflux Pump Inhibitors That Interact with AcrA, a Membrane Fusion Protein of the AcrAB-TolC Multidrug Efflux Pump
ACS Infect. Dis., 2017, 3 (1), pp 89–98
DOI: 10.1021/acsinfecdis.6b00167

Essential but Not Vulnerable: Indazole Sulfonamides Targeting Inosine Monophosphate Dehydrogenase as Potential Leads against Mycobacterium tuberculosis
ACS Infect. Dis., 2017, 3 (1), pp 18–33
DOI: 10.1021/acsinfecdis.6b00103

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ACS Medicinal Chemistry Letters

Great Therapeutic Potential of Peptidylarginine Deiminase 4 (PAD4) Inhibitors: Treatment of Rheumatoid Arthritis, Epigenetic Tools, Regulation of Pluripotency in Stem Cells, and More
ACS Med. Chem. Lett., 2017, 8 (1), pp 19–21
DOI: 10.1021/acsmedchemlett.6b00515

Systematic Study of Effects of Structural Modifications on the Aqueous Solubility of Drug-like Molecules
ACS Med. Chem. Lett., 2017, 8 (1), pp 124–127
DOI: 10.1021/acsmedchemlett.6b00451

ACS Medicinal Chemistry Letters: Technology Notes
ACS Med. Chem. Lett., 2017, 8 (1), pp 1–2
DOI: 10.1021/acsmedchemlett.6b00484

Viral Replication Inhibitors May Treat the Dengue Virus Infections
ACS Med. Chem. Lett., 2017, 8 (1), pp 14–16
DOI: 10.1021/acsmedchemlett.6b00513

Potential Treatment of Cognitive Impairment in Schizophrenia by Phosphodiesterase 2 (PDE2) Inhibitors
ACS Med. Chem. Lett., 2017, 8 (1), pp 17–18
DOI: 10.1021/acsmedchemlett.6b00514

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ACS Sensors

Harnessing the Versatility of Optical Biosensors for Target-Based Small-Molecule Drug Discovery
ACS Sens., 2017, 2 (1), pp 10–15
DOI: 10.1021/acssensors.6b00735

Tunable Volatile-Organic-Compound Sensor by Using Au Nanoparticle Incorporation on MoS2
ACS Sens., 2017, 2 (1), pp 183–189
DOI: 10.1021/acssensors.6b00801

Surface Plasmon Resonance Clinical Biosensors for Medical Diagnostics
ACS Sens., 2017, 2 (1), pp 16–30
DOI: 10.1021/acssensors.6b00763

Benzocoumarin Hydrazine: A Large Stokes Shift Fluorogenic Sensor for Detecting Carbonyls in Isolated Biomolecules and in Live Cells
ACS Sens., 2017, 2 (1), pp 128–134
DOI: 10.1021/acssensors.6b00616

Graphene Oxide-Upconversion Nanoparticle Based Optical Sensors for Targeted Detection of mRNA Biomarkers Present in Alzheimer’s Disease and Prostate Cancer
ACS Sens., 2017, 2 (1), pp 52–56
DOI: 10.1021/acssensors.6b00651

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ACS Sustainable Chemistry & Engineering

Four Years of ACS Sustainable Chemistry & Engineering: Reflections and New Developments
ACS Sustainable Chem. Eng., 2017, 5 (1), pp 1–2
DOI: 10.1021/acssuschemeng.6b03062

Mechanochemical Process Enhanced Cobalt and Lithium Recycling from Wasted Lithium-Ion Batteries
Open Access Through ACS Editors’ Choice
ACS Sustainable Chem. Eng., 2017, 5 (1), pp 1026–1032
DOI: 10.1021/acssuschemeng.6b02337

Review on the Aerogel-Type Oil Sorbents Derived from Nanocellulose
ACS Sustainable Chem. Eng., 2017, 5 (1), pp 49–66
DOI: 10.1021/acssuschemeng.6b02301

Metal Nanoparticle Loaded Magnetic-Chitosan Microsphere: Water Dispersible and Easily Separable Hybrid Metal Nano-biomaterial for Catalytic Applications
ACS Sustainable Chem. Eng., 2017, 5 (1), pp 489–501
DOI: 10.1021/acssuschemeng.6b01862

Use of Monosaccharides in Metal-Catalyzed Coupling Reactions
ACS Sustainable Chem. Eng., 2017, 5 (1), pp 41–48
DOI: 10.1021/acssuschemeng.6b01914

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ACS Synthetic Biology

In Vitro Reconstruction of Nonribosomal Peptide Biosynthesis Directly from DNA Using Cell-Free Protein Synthesis
ACS Synth. Biol., 2017, 6 (1), pp 39–44
DOI: 10.1021/acssynbio.6b00160

Development of Next Generation Synthetic Biology Tools for Use in Streptomyces venezuelae
ACS Synth. Biol., 2017, 6 (1), pp 159–166
DOI: 10.1021/acssynbio.6b00202

Evolving Orthogonal Suppressor tRNAs To Incorporate Modified Amino Acids
ACS Synth. Biol., 2017, 6 (1), pp 108–119
DOI: 10.1021/acssynbio.6b00145

Introducing Our Authors
ACS Synth. Biol., 2017, 6 (1), pp 3–5
DOI: 10.1021/acssynbio.6b00398

Improving Metabolic Pathway Efficiency by Statistical Model-Based Multivariate Regulatory Metabolic Engineering
ACS Synth. Biol., 2017, 6 (1), pp 148–158
DOI: 10.1021/acssynbio.6b00187

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Analytical Chemistry

Bioconjugated Nanoparticles for Biosensing, in Vivo Imaging, and Medical Diagnostics
Anal. Chem., 2017, 89 (2), pp 1015–1031
DOI: 10.1021/acs.analchem.6b04873

Simple and Cost-Effective Glucose Detection Based on Carbon Nanodots Supported on Silver Nanoparticles
Anal. Chem., 2017, 89 (2), pp 1323–1328
DOI: 10.1021/acs.analchem.6b04259

Enhanced Resolution of Chiral Amino Acids with Capillary Electrophoresis for Biosignature Detection in Extraterrestrial Samples
Open Access Through ACS Editors’ Choice
Anal. Chem., 2017, 89 (2), pp 1329–1337
DOI: 10.1021/acs.analchem.6b04338

Recent Advances in the Analysis of Single Cells
This article is part of the Fundamental and Applied Reviews in Analytical Chemistry 2017 special issue.
Anal. Chem., 2017, 89 (1), pp 2–21
DOI: 10.1021/acs.analchem.6b04255

Paper-Based Microfluidic Devices: Emerging Themes and Applications
This article is part of the Fundamental and Applied Reviews in Analytical Chemistry 2017 special issue.
Anal. Chem., 2017, 89 (1), pp 71–91
DOI: 10.1021/acs.analchem.6b04581

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Chemical Research in Toxicology

Biomonitoring Human Albumin Adducts: The Past, the Present, and the Future
Open access through ACS Editors’ Choice
Chem. Res. Toxicol., 2017, 30 (1), pp 332–366
DOI: 10.1021/acs.chemrestox.6b00366

Formation and Biological Targets of Quinones: Cytotoxic versus Cytoprotective Effects
Open Access Through ACS AuthorChoice
Chem. Res. Toxicol., 2017, 30 (1), pp 13–37
DOI: 10.1021/acs.chemrestox.6b00256

Prospects for Applying Synthetic Biology to Toxicology: Future Opportunities and Current Limitations for the Repurposing of Cytochrome P450 Systems
Open Access Through ACS Editor’s Choice
Chem. Res. Toxicol., 2017, 30 (1), pp 453–468
DOI: 10.1021/acs.chemrestox.6b00396

DNA Adducts from Anticancer Drugs as Candidate Predictive Markers for Precision Medicine
This article is part of the CRT30 special issue.
Chem. Res. Toxicol., 2017, 30 (1), pp 388–409
DOI: 10.1021/acs.chemrestox.6b00380

Intersection of the Roles of Cytochrome P450 Enzymes with Xenobiotic and Endogenous Substrates: Relevance to Toxicity and Drug Interactions
This article is part of the CRT30 special issue.
Chem. Res. Toxicol., 2017, 30 (1), pp 2–12
DOI: 10.1021/acs.chemrestox.6b00226

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Crystal Growth & Design

Old Years, New Years, Welcomes, and Social Media
Cryst. Growth Des., 2017, 17 (1), pp 1–2
DOI: 10.1021/acs.cgd.6b01873

Two New Luminescent Cd(II)-Metal–Organic Frameworks as Bifunctional Chemosensors for Detection of Cations Fe3+, Anions CrO42–, and Cr2O72– in Aqueous Solution
Cryst. Growth Des., 2017, 17 (1), pp 67–72
DOI: 10.1021/acs.cgd.6b01197

Construction of Supramolecular Organic Frameworks Based on Noria and Bipyridine Type Spacers
Cryst. Growth Des., 2017, 17 (1), pp 7–10
DOI: 10.1021/acs.cgd.6b01464

A (3,6)-Connected Metal–Organic Framework with pyr Topology and Highly Selective CO2 Adsorption
Cryst. Growth Des., 2017, 17 (1), pp 16–18
DOI: 10.1021/acs.cgd.6b01484

Phase Transfer Directed Synthesis of Hollow Zeolitic Imidazolate Frameworks-67 Nanocages
Cryst. Growth Des., 2017, 17 (1), pp 3–6
DOI: 10.1021/acs.cgd.6b01392

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Energy & Fuels

Nitrogen Removal from Oil: A Review
Energy Fuels, 2017, 31 (1), pp 14–36
DOI: 10.1021/acs.energyfuels.6b02779

Retraction of “Coal and Biomass Partial Gasification and Soot Properties in an Atmospheric Fluidized Bed”
Energy Fuels, 2017, 31 (1), pp 1051–1051
DOI: 10.1021/acs.energyfuels.6b03450

Functional Isomers in Petroleum Emulsion Interfacial Material Revealed by Ion Mobility Mass Spectrometry and Collision-Induced Dissociation
Energy Fuels, 2017, 31 (1), pp 311–318
DOI: 10.1021/acs.energyfuels.6b02411

Inhibition Effect Study of Carboxyl-Terminated Polyvinyl Caprolactam on Methane Hydrate Formation
Energy Fuels, 2017, 31 (1), pp 839–846
DOI: 10.1021/acs.energyfuels.6b02603

Biomass-Derived Activated Porous Carbon from Rice Straw for a High-Energy Symmetric Supercapacitor in Aqueous and Non-aqueous Electrolytes
Energy Fuels, 2017, 31 (1), pp 977–985
DOI: 10.1021/acs.energyfuels.6b01829

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Environmental Science & Technology

Environmental Populism
Environ. Sci. Technol., 2017, 51 (1), pp 1–2
DOI: 10.1021/acs.est.6b06421

Slipping through the Cracks: Why is the U.S. Environmental Protection Agency Not Funding Extramural Research on Chemicals in Our Environment?
Environ. Sci. Technol., 2017, 51 (2), pp 755–756
DOI: 10.1021/acs.est.6b05877

Photocatalytic Water Treatment: So Where Are We Going with This?
Environ. Sci. Technol., 2017, 51 (2), pp 757–758
DOI: 10.1021/acs.est.6b06035

Pump-to-Wheels Methane Emissions from the Heavy-Duty Transportation Sector
Open Access Through ACS AuthorChoice
Environ. Sci. Technol., 2017, 51 (2), pp 968–976
DOI: 10.1021/acs.est.5b06059

Oversimplification of Dissolved Organic Matter Fluorescence Analysis: Potential Pitfalls of Current Methods
Environ. Sci. Technol., 2017, 51 (2), pp 759–761
DOI: 10.1021/acs.est.6b06133

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Environmental Science & Technology Letters

Impact of the Ultraviolet Photolysis of Monochloramine on 1,4-Dioxane Removal: New Insights into Potable Water Reuse
Environ. Sci. Technol. Lett., 2017, 4 (1), pp 26–30
DOI: 10.1021/acs.estlett.6b00444

Field Validation of Supercritical CO2 Reactivity with Basalts
Environ. Sci. Technol. Lett., 2017, 4 (1), pp 6–10
DOI: 10.1021/acs.estlett.6b00387

Few-Layered Graphene-like Boron Nitride: A Highly Efficient Adsorbent for Indoor Formaldehyde Removal
Environ. Sci. Technol. Lett., 2017, 4 (1), pp 20–25
DOI: 10.1021/acs.estlett.6b00426

Phthalate Esters on Hands of Office Workers: Estimating the Influence of Touching Surfaces
Environ. Sci. Technol. Lett., 2017, 4 (1), pp 1–5
DOI: 10.1021/acs.estlett.6b00458

p-Nitroanisole/Pyridine and p-Nitroacetophenone/Pyridine Actinometers Revisited: Quantum Yield in Comparison to Ferrioxalate
Environ. Sci. Technol. Lett., 2017, 4 (1), pp 11–14
DOI: 10.1021/acs.estlett.6b00422

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Industrial & Engineering Chemistry Research

Spinning of Cellulose Nanofibrils into Filaments: A Review
Open Access Through ACS Editors’ Choice
Ind. Eng. Chem. Res., 2017, 56 (1), pp 8–19
DOI: 10.1021/acs.iecr.6b04010

Optimum Batch-Reactor Operation for the Synthesis of Biomass-Derived Renewable Polyesters
Ind. Eng. Chem. Res., 2017, 56 (2), pp 549–559
DOI: 10.1021/acs.iecr.6b03260

Systems Design and Economic Analysis of Direct Air Capture of CO2 through Temperature Vacuum Swing Adsorption Using MIL-101(Cr)-PEI-800 and mmen-Mg2(dobpdc) MOF Adsorbents
Ind. Eng. Chem. Res., 2017, 56 (3), pp 750–764
DOI: 10.1021/acs.iecr.6b03887

Improved Understanding of CO2–Water Pretreatment of Guayule Biomass by High Solids Ratio Experiments, Rapid Physical Expansion, and Examination of Textural Properties
Ind. Eng. Chem. Res., 2017, 56 (3), pp 645–652
DOI: 10.1021/acs.iecr.6b03318

Wood Liquefaction: Role of Solvent
Ind. Eng. Chem. Res., 2017, 56 (3), pp 635–644
DOI: 10.1021/acs.iecr.6b04086

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Journal of Agricultural and Food Chemistry

Insights into the Key Compounds of Durian (Durio zibethinus L. ‘Monthong’) Pulp Odor by Odorant Quantitation and Aroma Simulation Experiments
J. Agric. Food Chem., 2017, 65 (3), pp 639–647
DOI: 10.1021/acs.jafc.6b05299

Harnessing Insect–Microbe Chemical Communications To Control Insect Pests of Agricultural Systems
Open Access Through ACS Editors’ Choice
J. Agric. Food Chem., 2017, 65 (1), pp 23–28
DOI: 10.1021/acs.jafc.6b04298

JAFC—Most Trusted Partner in a Global Transition of Agriculture–Food–Nutrition Research!
J. Agric. Food Chem., 2017, 65 (1), pp 1–3
DOI: 10.1021/acs.jafc.6b05545

Per- and Polyfluoroalkyl Substances (PFASs) in Food and Human Dietary Intake: A Review of the Recent Scientific Literature
J. Agric. Food Chem., 2017, 65 (3), pp 533–543
DOI: 10.1021/acs.jafc.6b04683

1,8-Cineole in French Red Wines: Evidence for a Contribution Related to Its Various Origins
J. Agric. Food Chem., 2017, 65 (2), pp 383–393
DOI: 10.1021/acs.jafc.6b03042

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Journal of Chemical & Engineering Data

Editorial
J. Chem. Eng. Data, 2017, 62 (1), pp 1–2
DOI: 10.1021/acs.jced.6b01037

New Measurements of the Apparent Thermal Conductivity of Nanofluids and Investigation of Their Heat Transfer Capabilities
Open Access Through ACS Editors’ Choice
J. Chem. Eng. Data, 2017, 62 (1), pp 491–507
DOI: 10.1021/acs.jced.6b00767

Density, Viscosity, and N2O Solubility of Aqueous 2-(Methylamino)ethanol Solution
J. Chem. Eng. Data, 2017, 62 (1), pp 129–140
DOI: 10.1021/acs.jced.6b00504

Densities, Viscosities, Refractive Indices, and Excess Properties of Aqueous 1,2-Etanediol, 1,3-Propanediol, 1,4-Butanediol, and 1,5-Pentanediol Binary Mixtures
J. Chem. Eng. Data, 2017, 62 (1), pp 156–168
DOI: 10.1021/acs.jced.6b00526

Measurement and Correlation of Solubility of Loratadine in Different Pure Solvents and Binary Mixtures
J. Chem. Eng. Data, 2017, 62 (1), pp 391–397
DOI: 10.1021/acs.jced.6b00721

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Journal of Chemical Information and Modeling

Machine Learning Methods to Predict Density Functional Theory B3LYP Energies of HOMO and LUMO Orbitals
J. Chem. Inf. Model., 2017, 57 (1), pp 11–21
DOI: 10.1021/acs.jcim.6b00340

Applications of Systematic Molecular Scaffold Enumeration to Enrich Structure–Activity Relationship Information
Open Access Through ACS AuthorChoice
J. Chem. Inf. Model., 2017, 57 (1), pp 27–35
DOI: 10.1021/acs.jcim.6b00386

MDANSE: An Interactive Analysis Environment for Molecular Dynamics Simulations
J. Chem. Inf. Model., 2017, 57 (1), pp 1–5
DOI: 10.1021/acs.jcim.6b00571

Prediction of Protein Kinase–Ligand Interactions through 2.5D Kinochemometrics
J. Chem. Inf. Model., 2017, 57 (1), pp 93–101
DOI: 10.1021/acs.jcim.6b00520

In Silico Prediction of Physicochemical Properties of Environmental Chemicals Using Molecular Fingerprints and Machine Learning
J. Chem. Inf. Model., 2017, 57 (1), pp 36–49
DOI: 10.1021/acs.jcim.6b00625

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Journal of Chemical Theory and Computation

Different Ways of Hydrogen Bonding in Water – Why Does Warm Water Freeze Faster than Cold Water?
J. Chem. Theory Comput., 2017, 13 (1), pp 55–76
DOI: 10.1021/acs.jctc.6b00735

A Reflection on Klaus Schulten
J. Chem. Theory Comput., 2017, 13 (1), pp 1–2
DOI: 10.1021/acs.jctc.6b01111

Gaussian Accelerated Molecular Dynamics in NAMD
J. Chem. Theory Comput., 2017, 13 (1), pp 9–19
DOI: 10.1021/acs.jctc.6b00931

Rapid, Accurate, Precise, and Reliable Relative Free Energy Prediction Using Ensemble Based Thermodynamic Integration
Open Access Through ACS AuthorChoice
J. Chem. Theory Comput., 2017, 13 (1), pp 210–222
DOI: 10.1021/acs.jctc.6b00979

Accurate Modeling of Scaffold Hopping Transformations in Drug Discovery
J. Chem. Theory Comput., 2017, 13 (1), pp 42–54
DOI: 10.1021/acs.jctc.6b00991

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Journal of Medicinal Chemistry

A Versatile Method to Determine the Cellular Bioavailability of Small-Molecule Inhibitors
Open Access Through ACS Editors’ Choice
J. Med. Chem., 2017, 60 (1), pp 157–169
DOI: 10.1021/acs.jmedchem.6b00923

Difluoromethyl Bioisostere: Examining the “Lipophilic Hydrogen Bond Donor” Concept
J. Med. Chem., 2017, 60 (2), pp 797–804
DOI: 10.1021/acs.jmedchem.6b01691

Design and Synthesis of a Pan-Janus Kinase Inhibitor Clinical Candidate (PF-06263276) Suitable for Inhaled and Topical Delivery for the Treatment of Inflammatory Diseases of the Lungs and Skin
J. Med. Chem., 2017, 60 (2), pp 767–786
DOI: 10.1021/acs.jmedchem.6b01634

Structure-Based Design of Tricyclic NF-κB Inducing Kinase (NIK) Inhibitors That Have High Selectivity over Phosphoinositide-3-kinase (PI3K)
J. Med. Chem., 2017, 60 (2), pp 627–640
DOI: 10.1021/acs.jmedchem.6b01363

Discovery of Novel, Highly Potent, and Selective Matrix Metalloproteinase (MMP)-13 Inhibitors with a 1,2,4-Triazol-3-yl Moiety as a Zinc Binding Group Using a Structure-Based Design Approach
J. Med. Chem., 2017, 60 (2), pp 608–626
DOI: 10.1021/acs.jmedchem.6b01007

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The Journal of Physical Chemistry A

Editorial for January 2017 for JPC A/B/C
J. Phys. Chem. A, 2017, 121 (1), pp 1–3
DOI: 10.1021/acs.jpca.6b11794

Prediction of pKa Values for Druglike Molecules Using Semiempirical Quantum Chemical Methods
This article was published as part of The Journal of Physical Chemistry virtual special issue “Mark S. Gordon Festschrift”.
J. Phys. Chem. A, 2017, 121 (3), pp 699–707
DOI: 10.1021/acs.jpca.6b10990

First-Principles Study of Molecular Clusters Formed by Nitric Acid and Ammonia
J. Phys. Chem. A, 2017, 121 (3), pp 661–668
DOI: 10.1021/acs.jpca.6b09185

Hydroxyacetone Production From C3 Criegee Intermediates
J. Phys. Chem. A, 2017, 121 (1), pp 16–23
DOI: 10.1021/acs.jpca.6b07712

New Insights into an Old Problem. Fluorescence Quenching of Sterically-Graded Pyrenes by Tertiary Aliphatic Amines
J. Phys. Chem. A, 2017, 121 (2), pp 458–470
DOI: 10.1021/acs.jpca.6b11382

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The Journal of Physical Chemistry B

Mechanism of Unfolding of Human Prion Protein
J. Phys. Chem. B, 2017, 121 (3), pp 550–564
DOI: 10.1021/acs.jpcb.6b11416

The Grateful Infrared: Sequential Protein Structural Changes Resolved by Infrared Difference Spectroscopy
J. Phys. Chem. B, 2017, 121 (2), pp 335–350
DOI: 10.1021/acs.jpcb.6b09222

Modeling of Transient Absorption Spectra in Exciton–Charge-Transfer Systems
J. Phys. Chem. B, 2017, 121 (3), pp 463–470
DOI: 10.1021/acs.jpcb.6b09858

Interactions in Water–Ionic Liquid Mixtures: Comparing Protic and Aprotic Systems
J. Phys. Chem. B, 2017, 121 (3), pp 599–609
DOI: 10.1021/acs.jpcb.6b10562

Modeling Carbon Dioxide Vibrational Frequencies in Ionic Liquids: I. Ab Initio Calculations
J. Phys. Chem. B, 2017, 121 (1), pp 208–220
DOI: 10.1021/acs.jpcb.6b09489

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The Journal of Physical Chemistry C

Machine Learning Force Fields: Construction, Validation, and Outlook
Open Access Through ACS Editors’ Choice
J. Phys. Chem. C, 2017, 121 (1), pp 511–522
DOI: 10.1021/acs.jpcc.6b10908

Highly Efficient and Stable Perovskite Solar Cells by Interfacial Engineering Using Solution-Processed Polymer Layer
J. Phys. Chem. C, 2017, 121 (3), pp 1562–1568
DOI: 10.1021/acs.jpcc.6b12137

Li/Li7La3Zr2O12/LiFePO4 All-Solid-State Battery with Ultrathin Nanoscale Solid Electrolyte
J. Phys. Chem. C, 2017, 121 (3), pp 1431–1435
DOI: 10.1021/acs.jpcc.6b10268

Multiexciton Lifetime in All-Inorganic CsPbBr3 Perovskite Nanocrystals
J. Phys. Chem. C, 2017, 121 (3), pp 1941–1947
DOI: 10.1021/acs.jpcc.6b10551

Structure of Gold–Silver Nanoparticles
Open Access Through ACS AuthorChoice
J. Phys. Chem. C, 2017, 121 (3), pp 1957–1963
DOI: 10.1021/acs.jpcc.6b11186

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The Journal of Physical Chemistry Letters

High Defect Tolerance in Lead Halide Perovskite CsPbBr3
J. Phys. Chem. Lett., 2017, 8 (2), pp 489–493
DOI: 10.1021/acs.jpclett.6b02800

HLE16: A Local Kohn–Sham Gradient Approximation with Good Performance for Semiconductor Band Gaps and Molecular Excitation Energies
J. Phys. Chem. Lett., 2017, 8 (2), pp 380–387
DOI: 10.1021/acs.jpclett.6b02757

Construction of Compact Methylammonium Bismuth Iodide Film Promoting Lead-Free Inverted Planar Heterojunction Organohalide Solar Cells with Open-Circuit Voltage over 0.8 V
J. Phys. Chem. Lett., 2017, 8 (2), pp 394–400
DOI: 10.1021/acs.jpclett.6b02578

Excitation Energy Transfer by Coherent and Incoherent Mechanisms in the Peridinin–Chlorophyll a Protein
J. Phys. Chem. Lett., 2017, 8 (2), pp 463–469
DOI: 10.1021/acs.jpclett.6b02881

Developments of Metal Phosphides as Efficient OER Precatalysts
J. Phys. Chem. Lett., 2017, 8 (1), pp 144–152
DOI: 10.1021/acs.jpclett.6b02249

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Journal of Proteome Research

The Immune System and the Proteome
This article is part of The Immune System and the Proteome 2016 special issue.
J. Proteome Res., 2017, 16 (1), pp 1–1
DOI: 10.1021/acs.jproteome.6b00607

Contribution of Mass Spectrometry-Based Proteomics to the Understanding of TNF-α Signaling
This article is part of The Immune System and the Proteome 2016 special issue.
J. Proteome Res., 2017, 16 (1), pp 14–33
DOI: 10.1021/acs.jproteome.6b00728

Inflammasome-Derived Exosomes Activate NF-κB Signaling in Macrophages
This article is part of The Immune System and the Proteome 2016 special issue.
J. Proteome Res., 2017, 16 (1), pp 170–178
DOI: 10.1021/acs.jproteome.6b00599

FK506, an Immunosuppressive Drug, Induces Autophagy by Binding to the V-
ATPase Catalytic Subunit A in Neuronal Cells

This article is part of The Immune System and the Proteome 2016 special issue.
J. Proteome Res., 2017, 16 (1), pp 55–64
DOI: 10.1021/acs.jproteome.6b00638

In Memoriam: Thomas Edward Fehniger
J. Proteome Res., 2017, 16 (1), pp 2–2
DOI: 10.1021/acs.jproteome.6b00964

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Molecular Pharmaceutics

Improving Therapeutic Potential of Farnesylthiosalicylic Acid: Tumor Specific Delivery via Conjugation with Heptamethine Cyanine Dye
Mol. Pharmaceutics, 2017, 14 (1), pp 1–13
DOI: 10.1021/acs.molpharmaceut.5b00906

Improved Micellar Formulation for Enhanced Delivery for Paclitaxel
Mol. Pharmaceutics, 2017, 14 (1), pp 31–41
DOI: 10.1021/acs.molpharmaceut.6b00581

Targeted Biomimetic Nanoparticles for Synergistic Combination Chemotherapy of Paclitaxel and Doxorubicin
Mol. Pharmaceutics, 2017, 14 (1), pp 107–123
DOI: 10.1021/acs.molpharmaceut.6b00732

NIR Light-Activated Drug Release for Synergetic Chemo–Photothermal Therapy
Mol. Pharmaceutics, 2017, 14 (1), pp 242–251
DOI: 10.1021/acs.molpharmaceut.6b00820

Long-Term Physical Stability of PVP- and PVPVA-Amorphous Solid Dispersions
Mol. Pharmaceutics, 2017, 14 (1), pp 157–171
DOI: 10.1021/acs.molpharmaceut.6b00763

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Organic Process Research & Development

Some Items of Interest to Process R&D Chemists and Engineers
Org. Process Res. Dev., 2017, 21 (1), pp 1–10
DOI: 10.1021/acs.oprd.6b00440

Pilot Scale Process Development of SL65.0102-10, an N-Diazabicyclo[2.2.2]-octylmethyl Benzamide
Org. Process Res. Dev., 2017, 21 (1), pp 18–22
DOI: 10.1021/acs.oprd.6b00262

Methodology for Replacing Dipolar Aprotic Solvents Used in API Processing with Safe Hydrogen-Bond Donor and Acceptor Solvent-Pair Mixtures
Open Access Through ACS AuthorChoice
Org. Process Res. Dev., 2017, 21 (1), pp 114–124
DOI: 10.1021/acs.oprd.6b00401

Development of a Modified Process for the Kilogram-Scale Synthesis of c-Met/ALK Inhibitor HS-10168
Org. Process Res. Dev., 2017, 21 (1), pp 133–137
DOI: 10.1021/acs.oprd.6b00402

Development and Scale-up of a Biocatalytic Process To Form a Chiral Sulfoxide
Org. Process Res. Dev., 2017, 21 (1), pp 107–113
DOI: 10.1021/acs.oprd.6b00391

If you have comments or questions for the author of this post, please e-mail: Axial@acs.org.