Discover the Most-Read Applied Chemistry Articles of June 2017

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

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

Forum: Focus on India
ACS Appl. Mater. Interfaces, 2017, 9 (23), pp 19355–19355
DOI: 10.1021/acsami.7b07425

Iron-Induced Activation of Ordered Mesoporous Nickel Cobalt Oxide Electrocatalyst for the Oxygen Evolution Reaction
ACS Appl. Mater. Interfaces, 2017, 9 (25), pp 21225–21233
DOI: 10.1021/acsami.7b02571

Iron Containing Metal–Organic Frameworks: Structure, Synthesis, and Applications in Environmental Remediation
ACS Appl. Mater. Interfaces, 2017, 9 (24), pp 20255–20275
DOI: 10.1021/acsami.7b02563

Facile Method to Reduce Surface Defects and Trap Densities in Perovskite Photovoltaics
ACS Appl. Mater. Interfaces, 2017, 9 (25), pp 21292–21297
DOI: 10.1021/acsami.7b05133

Origin of Open-Circuit Voltage Loss in Polymer Solar Cells and Perovskite Solar Cells
ACS Appl. Mater. Interfaces, 2017, 9 (23), pp 19988–19997
DOI: 10.1021/acsami.7b03694

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ACS Biomaterials Science & Engineering

Surface Analysis of Nanocomplexes by X-ray Photoelectron Spectroscopy (XPS)
Open access through ACS Editors’ Choice
ACS Biomater. Sci. Eng., 2017, 3 (6), pp 882–889
DOI: 10.1021/acsbiomaterials.7b00040

3D-Printed High Strength Bioactive Supramolecular Polymer/Clay Nanocomposite Hydrogel Scaffold for Bone Regeneration
ACS Biomater. Sci. Eng., 2017, 3 (6), pp 1109–1118
DOI: 10.1021/acsbiomaterials.7b00224

Protein Corona around Gold Nanorods as a Drug Carrier for Multimodal Cancer Therapy
ACS Biomater. Sci. Eng., 2017, 3 (6), pp 1039–1050
DOI: 10.1021/acsbiomaterials.7b00231

Intestine-on-a-Chip Microfluidic Model for Efficient in Vitro Screening of Oral Chemotherapeutic Uptake
ACS Biomater. Sci. Eng., 2017, 3 (6), pp 951–959
DOI: 10.1021/acsbiomaterials.7b00023

Inkjet Printing-Based Patchable Multilayered Biomolecule-Containing Nanofilms for Biomedical Applications
ACS Biomater. Sci. Eng., 2017, 3 (6), pp 870–874
DOI: 10.1021/acsbiomaterials.7b00138

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ACS Combinatorial Science

Diversity-Oriented Synthesis of Libraries Based on Benzofuran and 2,3-Dihydrobenzofuran Scaffolds
Open access through ACS AuthorChoice
ACS Comb. Sci., 2017, 19 (6), pp 370–376
DOI: 10.1021/acscombsci.7b00014

Interplay Of Stereochemistry, Conformational Rigidity, And Ease Of Synthesis For 13-Membered Cyclic Peptidomimetics Containing APC Residues
ACS Comb. Sci., 2017, 19 (6), pp 414–421
DOI: 10.1021/acscombsci.7b00041

Diastereoselective Synthesis of Symmetrical and Unsymmetrical Tetrahydropyridines Catalyzed by Bi(III) Immobilized on Triazine Dendrimer Stabilized Magnetic Nanoparticles
ACS Comb. Sci., 2017, 19 (6), pp 356–364
DOI: 10.1021/acscombsci.6b00180

Synthesis of 3,5-Disubstituted Isoxazoles Containing Privileged Substructures with a Diverse Display of Polar Surface Area
ACS Comb. Sci., 2017, 19 (6), pp 407–413
DOI: 10.1021/acscombsci.7b00032

Assembly of Macrocycle Dye Derivatives into Particles for Fluorescence and Photoacoustic Applications
ACS Comb. Sci., 2017, 19 (6), pp 397–406
DOI: 10.1021/acscombsci.7b00031

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ACS Energy Letters

Effects of Ion Distributions on Charge Collection in Perovskite Solar Cells
ACS Energy Lett., 2017, 2 (6), pp 1450–1453
DOI: 10.1021/acsenergylett.7b00424

Redox Flow Batteries
ACS Energy Lett., 2017, 2 (6), pp 1368–1369
DOI: 10.1021/acsenergylett.7b00361

Defect-Assisted Photoinduced Halide Segregation in Mixed-Halide Perovskite Thin Films
Open access through ACS Editors’ Choice
ACS Energy Lett., 2017, 2 (6), pp 1416–1424
DOI: 10.1021/acsenergylett.7b00282

Current Trends in Semiconductor Photoelectrochemistry
ACS Energy Lett., 2017, 2 (6), pp 1425–1428
DOI: 10.1021/acsenergylett.7b00413

Fluoroethylene Carbonate as an Important Component for the Formation of an Effective Solid Electrolyte Interphase on Anodes and Cathodes for Advanced Li-Ion Batteries
Open access through ACS Editors’ Choice
ACS Energy Lett., 2017, 2 (6), pp 1337–1345
DOI: 10.1021/acsenergylett.7b00163

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ACS Infectious Diseases

Discovery of a Novel Nitric Oxide Binding Protein and Nitric-Oxide-Responsive Signaling Pathway in Pseudomonas aeruginosa
Open access through ACS Editors’ Choice
ACS Infect. Dis., 2017, 3 (6), pp 454–461
DOI: 10.1021/acsinfecdis.7b00027

A Phenotypic Based Target Screening Approach Delivers New Antitubercular CTP Synthetase Inhibitors
ACS Infect. Dis., 2017, 3 (6), pp 428–437
DOI: 10.1021/acsinfecdis.7b00006

Truncated Autoinducing Peptide Conjugates Selectively Recognize and Kill Staphylococcus aureus
ACS Infect. Dis., 2017, 3 (6), pp 406–410
DOI: 10.1021/acsinfecdis.7b00013

Diamide Inhibitors of the Bacillus subtilis N-Acetylglucosaminidase LytG That Exhibit Antibacterial Activity
ACS Infect. Dis., 2017, 3 (6), pp 421–427
DOI: 10.1021/acsinfecdis.7b00005

Cell Cycle-Dependent Kinase Cdk9 Is a Postexposure Drug Target against Human Adenoviruses
ACS Infect. Dis., 2017, 3 (6), pp 398–405
DOI: 10.1021/acsinfecdis.7b00009

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ACS Medicinal Chemistry Letters

Practical High-Throughput Experimentation for Chemists
Open access through ACS AuthorChoice
ACS Med. Chem. Lett., 2017, 8 (6), pp 601–607
DOI: 10.1021/acsmedchemlett.7b00165

Where Are Drugs Invented, and Why Does It Matter?
ACS Med. Chem. Lett., 2017, 8 (6), pp 589–591
DOI: 10.1021/acsmedchemlett.7b00185

Discovery of Potent and Selective Tricyclic Inhibitors of Bruton’s Tyrosine Kinase with Improved Druglike Properties
Open access through ACS Editors’ Choice
ACS Med. Chem. Lett., 2017, 8 (6), pp 608–613
DOI: 10.1021/acsmedchemlett.7b00103

Janus-Associated Kinase 1 (JAK1) Inhibitors as Potential Treatment for Immune Disorders
ACS Med. Chem. Lett., 2017, 8 (6), pp 598–600
DOI: 10.1021/acsmedchemlett.7b00209

Inhibitors of DNA Gyrase-GyrB Subunit and/or Topoisomerase IV-ParE Subunit May Treat Infectious Diseases Caused by Antibiotic-Resistant Bacteria
ACS Med. Chem. Lett., 2017, 8 (6), pp 592–594
DOI: 10.1021/acsmedchemlett.7b00207

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ACS Sensors

Fast Surface Acoustic Wave-Based Sensors to Investigate the Kinetics of Gas Uptake in Ultra-Microporous Frameworks
Open access through ACS Editors’ Choice
ACS Sens., 2017, 2 (6), pp 740–747
DOI: 10.1021/acssensors.7b00014

Versatile Barometer Biosensor Based on Au@Pt Core/Shell Nanoparticle Probe
ACS Sens., 2017, 2 (6), pp 789–795
DOI: 10.1021/acssensors.7b00156

Fast-Response and Flexible Nanocrystal-Based Humidity Sensor for Monitoring Human Respiration and Water Evaporation on Skin
ACS Sens., 2017, 2 (6), pp 828–833
DOI: 10.1021/acssensors.7b00199

Bright Bioluminescent BRET Sensor Proteins for Measuring Intracellular Caspase Activity
Open access through ACS AuthorChoice
ACS Sens., 2017, 2 (6), pp 729–734
DOI: 10.1021/acssensors.7b00239

Valence States Modulation Strategy for Picomole Level Assay of Hg2+ in Drinking and Environmental Water by Directional Self-Assembly of Gold Nanorods
ACS Sens., 2017, 2 (6), pp 781–788
DOI: 10.1021/acssensors.7b00149

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ACS Sustainable Chemistry & Engineering

One-Pot Water-Based Hydrophobic Surface Modification of Cellulose Nanocrystals Using Plant Polyphenols
ACS Sustainable Chem. Eng., 2017, 5 (6), pp 5018–5026
DOI: 10.1021/acssuschemeng.7b00415

Water Hyacinth: A Unique Source for Sustainable Materials and Products
ACS Sustainable Chem. Eng., 2017, 5 (6), pp 4478–4490
DOI: 10.1021/acssuschemeng.7b00051

Construction and Performance Characterization of α-Fe2O3/rGO Composite for Long-Cycling-Life Supercapacitor Anode
ACS Sustainable Chem. Eng., 2017, 5 (6), pp 5067–5074
DOI: 10.1021/acssuschemeng.7b00445

α-MnO2/h-MoO3 Hybrid Material for High Performance Supercapacitor Electrode and Photocatalyst
ACS Sustainable Chem. Eng., 2017, 5 (6), pp 4757–4770
DOI: 10.1021/acssuschemeng.7b00143

Conversion of Furfural to 1,5-Pentanediol: Process Synthesis and Analysis
ACS Sustainable Chem. Eng., 2017, 5 (6), pp 4699–4706
DOI: 10.1021/acssuschemeng.7b00059

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ACS Synthetic Biology

Extracellular Self-Assembly of Functional and Tunable Protein Conjugates from Bacillus subtilis
Open access through ACS AuthorChoice
ACS Synth. Biol., 2017, 6 (6), pp 957–967
DOI: 10.1021/acssynbio.6b00292

Quantitative Analysis of Synthetic Cell Lineage Tracing Using Nuclease Barcoding
ACS Synth. Biol., 2017, 6 (6), pp 936–942
DOI: 10.1021/acssynbio.6b00309

Inducible Control of mRNA Transport Using Reprogrammable RNA-Binding Proteins
Open access through ACS AuthorChoice
ACS Synth. Biol., 2017, 6 (6), pp 950–956
DOI: 10.1021/acssynbio.7b00025

Introducing Our Authors
ACS Synth. Biol., 2017, 6 (6), pp 915–920
DOI: 10.1021/acssynbio.7b00181

The Impact of DNA Topology and Guide Length on Target Selection by a Cytosine-Specific Cas9
ACS Synth. Biol., 2017, 6 (6), pp 1103–1113
DOI: 10.1021/acssynbio.7b00050

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Analytical Chemistry

Metrics to Evaluate Journals, Scientists, and Science: We Are Not There Yet
Anal. Chem., 2017, 89 (11), pp 5653–5653
DOI: 10.1021/acs.analchem.7b01872

A DNA Tetrahedron Nanoprobe with Controlled Distance of Dyes for Multiple Detection in Living Cells and in Vivo
Anal. Chem., 2017, 89 (12), pp 6670–6677
DOI: 10.1021/acs.analchem.7b00889

Facile and Sensitive Near-Infrared Fluorescence Probe for the Detection of Endogenous Alkaline Phosphatase Activity In Vivo
Anal. Chem., 2017, 89 (12), pp 6854–6860
DOI: 10.1021/acs.analchem.7b01351

Toward a Droplet-Based Single-Cell Radiometric Assay
Open access through ACS AuthorChoice
Anal. Chem., 2017, 89 (12), pp 6472–6481
DOI: 10.1021/acs.analchem.7b00414

Analysis of Three Epoetin Alpha Products by LC and LC-MS Indicates Differences in Glycosylation Critical Quality Attributes, Including Sialic Acid Content
Open access through ACS Editors’ Choice
Anal. Chem., 2017, 89 (12), pp 6455–6462
DOI: 10.1021/acs.analchem.7b00353

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Chemical Research in Toxicology

Nucleotide Excision Repair Lesion-Recognition Protein Rad4 Captures a Pre-Flipped Partner Base in a Benzo[a]pyrene-Derived DNA Lesion: How Structure Impacts the Binding Pathway
Open access through ACS Editors’ Choice
Chem. Res. Toxicol., 2017, 30 (6), pp 1344–1354
DOI: 10.1021/acs.chemrestox.7b00074

Supernatant from Hepatocyte Cultures with Drugs That Cause Idiosyncratic Liver Injury Activates Macrophage Inflammasomes
Chem. Res. Toxicol., 2017, 30 (6), pp 1327–1332
DOI: 10.1021/acs.chemrestox.7b00065

Evaluation of Different Methods for Identification of Structural Alerts Using Chemical Ames Mutagenicity Data Set as a Benchmark
Open access through ACS AuthorChoice
Chem. Res. Toxicol., 2017, 30 (6), pp 1355–1364
DOI: 10.1021/acs.chemrestox.7b00083

Nanotoxicity in Systemic Circulation and Wound Healing
Chem. Res. Toxicol., 2017, 30 (6), pp 1253–1274
DOI: 10.1021/acs.chemrestox.7b00068

Spotlight
Chem. Res. Toxicol., 2017, 30 (6), pp 1251–1252
DOI: 10.1021/acs.chemrestox.7b00140

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Crystal Growth & Design

Engineering Molecular Crystals: Backbreaking, yet Gratifying
Cryst. Growth Des., 2017, 17 (6), pp 2913–2918
DOI: 10.1021/acs.cgd.7b00210

A Review of the Structures of Vaterite: The Impossible, the Possible, and the Likely
Open access through ACS Editors’ Choice
Cryst. Growth Des., 2017, 17 (6), pp 3567–3578
DOI: 10.1021/acs.cgd.7b00481

Highly Fluorescent Metal–Organic Frameworks Based on a Benzene-Cored Tetraphenylethene Derivative with the Ability To Detect 2,4,6-Trinitrophenol in Water
Cryst. Growth Des., 2017, 17 (6), pp 3170–3177
DOI: 10.1021/acs.cgd.7b00131

Significance of Crystal Morphology Controlling in Semiconductor-Based Photocatalysis: A Case Study on BiVO4 Photocatalyst
Cryst. Growth Des., 2017, 17 (6), pp 2923–2928
DOI: 10.1021/acs.cgd.7b00291

Crystal Growth of Salicylic Acid in Organic Solvents
Cryst. Growth Des., 2017, 17 (6), pp 2964–2974
DOI: 10.1021/acs.cgd.6b01415

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Energy & Fuels

Fractionation of Interfacial Material Reveals a Continuum of Acidic Species That Contribute to Stable Emulsion Formation
Open access through ACS Editors’ Choice
Energy Fuels, 2017, 31 (6), pp 5933–5939
DOI: 10.1021/acs.energyfuels.7b00490

Historical Developments of Pyrolysis Reactors: A Review
Energy Fuels, 2017, 31 (6), pp 5751–5775
DOI: 10.1021/acs.energyfuels.7b00641

Hydroprocessing Catalysts Containing Noble Metals: Deactivation, Regeneration, Metals Reclamation, and Environment and Safety
Energy Fuels, 2017, 31 (6), pp 5711–5750
DOI: 10.1021/acs.energyfuels.7b00471

Nitrogen-Coordinated Iron−Carbon as Efficient Bifunctional Electrocatalysts for the Oxygen Reduction and Oxygen Evolution Reactions in Acidic Media
Energy Fuels, 2017, 31 (6), pp 6541–6547
DOI: 10.1021/acs.energyfuels.7b00242

Electrogenic and Antimethanogenic Properties of Bacillus cereus for Enhanced Power Generation in Anaerobic Sludge-Driven Microbial Fuel Cells
Energy Fuels, 2017, 31 (6), pp 6132–6139
DOI: 10.1021/acs.energyfuels.7b00434

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Environmental Science & Technology

High-Resolution Air Pollution Mapping with Google Street View Cars: Exploiting Big Data
Open access through ACS AuthorChoice
Environ. Sci. Technol., 2017, 51 (12), pp 6999–7008
DOI: 10.1021/acs.est.7b00891

Our Stainfree Future? A Virtual Issue on Poly- and Perfluoroalkyl Substances
Environ. Sci. Technol., 2017, 51 (11), pp 5859–5860
DOI: 10.1021/acs.est.7b02575

Addressing the Issue of Microplastics in the Wake of the Microbead-Free Waters Act—A New Standard Can Facilitate Improved Policy
Environ. Sci. Technol., 2017, 51 (12), pp 6611–6617
DOI: 10.1021/acs.est.6b05812

Sorption of Poly- and Perfluoroalkyl Substances (PFASs) Relevant to Aqueous Film-Forming Foam (AFFF)-Impacted Groundwater by Biochars and Activated Carbon
Open access through ACS AuthorChoice
Environ. Sci. Technol., 2017, 51 (11), pp 6342–6351
DOI: 10.1021/acs.est.7b00970

Plastic and Human Health: A Micro Issue?
Environ. Sci. Technol., 2017, 51 (12), pp 6634–6647
DOI: 10.1021/acs.est.7b00423

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Environmental Science & Technology Letters

The Global Challenge of Sustainable Seawater Desalination
Environ. Sci. Technol. Lett., 2017, 4 (6), pp 197–197
DOI: 10.1021/acs.estlett.7b00167

Radiosynthesis and Biological Distribution of 18F-Labeled Perfluorinated Alkyl Substances
Open access through ACS AuthorChoice
Environ. Sci. Technol. Lett., 2017, 4 (6), pp 211–215
DOI: 10.1021/acs.estlett.7b00042

Rapid Aqueous-Phase Photooxidation of Dimers in the α-Pinene Secondary Organic Aerosol
Environ. Sci. Technol. Lett., 2017, 4 (6), pp 205–210
DOI: 10.1021/acs.estlett.7b00148

Temperature Dependence of the Organic Carbon/Water Partition Ratios (KOC) of Volatile Methylsiloxanes
Open access through ACS AuthorChoice
Environ. Sci. Technol. Lett., 2017, 4 (6), pp 240–245
DOI: 10.1021/acs.estlett.7b00138

Increasing Ammonia Concentrations Reduce the Effectiveness of Particle Pollution Control Achieved via SO2 and NOX Emissions Reduction in East China
Environ. Sci. Technol. Lett., 2017, 4 (6), pp 221–227
DOI: 10.1021/acs.estlett.7b00143

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Industrial & Engineering Chemistry Research

Introduction of Anionic Surfactants to Copolymer Micelles: A Key to Improving Utilization Efficiency of P123 in Synthesis of Mesoporous Aluminosilicates
Open access through ACS Editors’ Choice
Ind. Eng. Chem. Res., 2017, 56 (25), pp 7224–7228
DOI: 10.1021/acs.iecr.7b01142

Why Wasn’t My Manuscript Sent Out for Review?
Ind. Eng. Chem. Res., 2017, 56 (25), pp 7109–7111
DOI: 10.1021/acs.iecr.7b02317

Effect of Boric Acid on the Foaming Properties and Cell Structure of Poly(vinyl alcohol) Foam Prepared by Supercritical-CO2 Thermoplastic Extrusion Foaming
Open access through ACS Editors’ Choice
Ind. Eng. Chem. Res., 2017, 56 (23), pp 6655–6663
DOI: 10.1021/acs.iecr.7b01171

Selective Metal–Organic Framework Catalysis of Glucose to 5-Hydroxymethylfurfural Using Phosphate-Modified NU-1000
Ind. Eng. Chem. Res., 2017, 56 (25), pp 7141–7148
DOI: 10.1021/acs.iecr.7b01164

Fundamental Understanding of CO2 Capture and Regeneration in Aqueous Amines from First-Principles Studies: Recent Progress and Remaining Challenges
Ind. Eng. Chem. Res., 2017, 56 (24), pp 6887–6899
DOI: 10.1021/acs.iecr.7b00213

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Journal of Agricultural and Food Chemistry

Control of Maillard Reactions in Foods: Strategies and Chemical Mechanisms
Open access through ACS AuthorChoice
J. Agric. Food Chem., 2017, 65 (23), pp 4537–4552
DOI: 10.1021/acs.jafc.7b00882

Novel trans-Ferulic Acid Derivatives Containing a Chalcone Moiety as Potential Activator for Plant Resistance Induction
Open access through ACS Editors’ Choice
J. Agric. Food Chem., 2017, 65 (22), pp 4367–4377
DOI: 10.1021/acs.jafc.7b00958

Characterization of Aroma-Active Compounds in Italian Tomatoes with Emphasis on New Odorants
J. Agric. Food Chem., 2017, 65 (25), pp 5198–5208
DOI: 10.1021/acs.jafc.7b01108

Higher Antioxidant Activity, Total Flavonols, and Specific Quercetin Glucosides in Two Different Onion (Allium cepa L.) Varieties Grown under Organic Production: Results from a 6-Year Field Study
J. Agric. Food Chem., 2017, 65 (25), pp 5122–5132
DOI: 10.1021/acs.jafc.7b01352

Pesticide Interactions: Mechanisms, Benefits, and Risks
J. Agric. Food Chem., 2017, 65 (23), pp 4553–4561
DOI: 10.1021/acs.jafc.7b01813

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Journal of Chemical & Engineering Data

Highly Efficient Adsorption of Heavy Metals onto Novel Magnetic Porous Composites Modified with Amino Groups
J. Chem. Eng. Data, 2017, 62 (6), pp 1865–1875
DOI: 10.1021/acs.jced.7b00198

Viscosity of Ionic Liquid–Ionic Liquid Mixtures
J. Chem. Eng. Data, 2017, 62 (6), pp 1884–1901
DOI: 10.1021/acs.jced.7b00221

A Review of Sodium Fluoride Solubility in Water
J. Chem. Eng. Data, 2017, 62 (6), pp 1743–1748
DOI: 10.1021/acs.jced.7b00089

Gas Hydrates Phase Equilibria and Formation from High Concentration NaCl Brines up to 200 MPa
J. Chem. Eng. Data, 2017, 62 (6), pp 1910–1918
DOI: 10.1021/acs.jced.7b00292

Optimized Mie Potentials for Phase Equilibria: Application to Branched Alkanes
J. Chem. Eng. Data, 2017, 62 (6), pp 1806–1818
DOI: 10.1021/acs.jced.6b01036

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Journal of Chemical Information and Modeling

Characterizing the Chemical Space of ERK2 Kinase Inhibitors Using Descriptors Computed from Molecular Dynamics Trajectories
Open access through ACS Editors’ Choice
J. Chem. Inf. Model., 2017, 57 (6), pp 1286–1299
DOI: 10.1021/acs.jcim.7b00048

Deciphering Cryptic Binding Sites on Proteins by Mixed-Solvent Molecular Dynamics
J. Chem. Inf. Model., 2017, 57 (6), pp 1388–1401
DOI: 10.1021/acs.jcim.6b00623

Computational Discovery and Experimental Validation of Inhibitors of the Human Intestinal Transporter OATP2B1
J. Chem. Inf. Model., 2017, 57 (6), pp 1402–1413
DOI: 10.1021/acs.jcim.6b00720

Examining the Feasibility of Using Free Energy Perturbation (FEP+) in Predicting Protein Stability
J. Chem. Inf. Model., 2017, 57 (6), pp 1276–1285
DOI: 10.1021/acs.jcim.7b000

PrimaDORAC: A Free Web Interface for the Assignment of Partial Charges, Chemical Topology, and Bonded Parameters in Organic or Drug Molecules
J. Chem. Inf. Model., 2017, 57 (6), pp 1240–1245
DOI: 10.1021/acs.jcim.7b0014502

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Journal of Chemical Theory and Computation

Real Cost of Speed: The Effect of a Time-Saving Multiple-Time-Stepping Algorithm on the Accuracy of Molecular Dynamics Simulations
J. Chem. Theory Comput., 2017, 13 (6), pp 2367–2372
DOI: 10.1021/acs.jctc.7b00178

Revisiting Hydrogen Bond Thermodynamics in Molecular Simulations
J. Chem. Theory Comput., 2017, 13 (6), pp 2851–2857
DOI: 10.1021/acs.jctc.7b00238

Neural Network and Nearest Neighbor Algorithms for Enhancing Sampling of Molecular Dynamics
J. Chem. Theory Comput., 2017, 13 (6), pp 2489–2500
DOI: 10.1021/acs.jctc.7b00188

The Rosetta All-Atom Energy Function for Macromolecular Modeling and Design
J. Chem. Theory Comput., 2017, 13 (6), pp 3031–3048
DOI: 10.1021/acs.jctc.7b00125

Local Descriptors of Dynamic and Nondynamic Correlation
Open access through ACS AuthorChoice
J. Chem. Theory Comput., 2017, 13 (6), pp 2705–2711
DOI: 10.1021/acs.jctc.7b00293

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Journal of Medicinal Chemistry

Multitargeted Imidazoles: Potential Therapeutic Leads for Alzheimer’s and Other Neurodegenerative Diseases
Open access through ACS AuthorChoice
J. Med. Chem., 2017, 60 (12), pp 5120–5145
DOI: 10.1021/acs.jmedchem.7b00475

Design and Discovery of N-(2-Methyl-5′-morpholino-6′-((tetrahydro-2H-pyran-4-yl)oxy)-[3,3′-bipyridin]-5-yl)-3-(trifluoromethyl)benzamide (RAF709): A Potent, Selective, and Efficacious RAF Inhibitor Targeting RAS Mutant Cancers
J. Med. Chem., 2017, 60 (12), pp 4869–4881
DOI: 10.1021/acs.jmedchem.6b01862

Drug Annotation
J. Med. Chem., 2017, 60 (11), pp 4559–4572
DOI: 10.1021/acs.jmedchem.7b00408

Hot-Spotting with Thermal Scanning: A Ligand- and Structure-Independent Assessment of Target Ligandability
J. Med. Chem., 2017, 60 (12), pp 4923–4931
DOI: 10.1021/acs.jmedchem.7b00208

Repurposing Suzuki Coupling Reagents as a Directed Fragment Library Targeting Serine Hydrolases and Related Enzymes
Open access through ACS AuthorChoice
J. Med. Chem., 2017, 60 (12), pp 5209–5215
DOI: 10.1021/acs.jmedchem.6b01224

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The Journal of Physical Chemistry A

Singlet–Triplet Gaps through Incremental Full Configuration Interaction
Open access through ACS Editors’ Choice
J. Phys. Chem. A, 2017, 121 (24), pp 4712–4720
DOI: 10.1021/acs.jpca.7b03998

Excited-State Dynamics of 2-(2′-Hydroxyphenyl)benzothiazole: Ultrafast Proton Transfer and Internal Conversion
J. Phys. Chem. A, 2017, 121 (24), pp 4595–4605
DOI: 10.1021/acs.jpca.7b01215

Mechanism of Photocatalytic Water Splitting with Graphitic Carbon Nitride: Photochemistry of the Heptazine–Water Complex
J. Phys. Chem. A, 2017, 121 (25), pp 4754–4764
DOI: 10.1021/acs.jpca.7b04594

J-Type Heteroexciton Coupling Effect on an Asymmetric Donor–Acceptor–Donor-Type Fluorophore
J. Phys. Chem. A, 2017, 121 (24), pp 4613–4618
DOI: 10.1021/acs.jpca.7b02783

Improved pKa Prediction of Substituted Alcohols, Phenols, and Hydroperoxides in Aqueous Medium Using Density Functional Theory and a Cluster-Continuum Solvation Model
J. Phys. Chem. A, 2017, 121 (24), pp 4698–4706
DOI: 10.1021/acs.jpca.7b03907

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The Journal of Physical Chemistry B

Virtual Issue in Memory of David Chandler
J. Phys. Chem. B, 2017, 121 (21), pp 5309–5311
DOI: 10.1021/acs.jpcb.7b04830

Fluorescence Dynamics of a FRET Probe Designed for Crowding Studies
J. Phys. Chem. B, 2017, 121 (23), pp 5688–5698
DOI: 10.1021/acs.jpcb.7b01306

Second-Generation ReaxFF Water Force Field: Improvements in the Description of Water Density and OH-Anion Diffusion
J. Phys. Chem. B, 2017, 121 (24), pp 6021–6032
DOI: 10.1021/acs.jpcb.7b02548
Reunderstanding the Fluorescent Behavior of Four-Coordinate Monoboron Complexes Containing Monoanionic Bidentate Ligands
J. Phys. Chem. B, 2017, 121 (25), pp 6189–6199
DOI: 10.1021/acs.jpcb.7b02405
Enhanced Sampling of Phase Transitions in Coarse-Grained Lipid Bilayers
J. Phys. Chem. B, 2017, 121 (23), pp 5770–5780
DOI: 10.1021/acs.jpcb.6b11711

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The Journal of Physical Chemistry C

Delayed Luminescence in Lead Halide Perovskite Nanocrystals
J. Phys. Chem. C, 2017, 121 (24), pp 13381–13390
DOI: 10.1021/acs.jpcc.7b03771

Transient Optoelectronic Analysis of the Impact of Material Energetics and Recombination Kinetics on the Open-Circuit Voltage of Hybrid Perovskite Solar Cells
J. Phys. Chem. C, 2017, 121 (25), pp 13496–13506
DOI: 10.1021/acs.jpcc.7b02411

What is “New Physical Insight”? Answers for the Colloidal Nanoplasmonic, Nanobio Community and Others
J. Phys. Chem. C, 2017, 121 (24), pp 12979–12979
DOI: 10.1021/acs.jpcc.7b05313

Theoretical Study of Conversion and Decay Processes of Excited Triplet and Singlet States in a Thermally Activated Delayed Fluorescence Molecule
J. Phys. Chem. C, 2017, 121 (25), pp 13448–13456
DOI: 10.1021/acs.jpcc.7b00692

D–A−π–A System: Light Harvesting, Charge Transfer, and Molecular Designing
J. Phys. Chem. C, 2017, 121 (23), pp 12546–12561
DOI: 10.1021/acs.jpcc.7b02328

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The Journal of Physical Chemistry Letters

Novel Liposome-Based Surface-Enhanced Raman Spectroscopy (SERS) Substrate
Open access through ACS Editors’ Choice
J. Phys. Chem. Lett., 2017, 8 (12), pp 2639–2646
DOI: 10.1021/acs.jpclett.7b00694

Intrinsic Bond Energies from a Bonds-in-Molecules Neural Network
J. Phys. Chem. Lett., 2017, 8 (12), pp 2689–2694
DOI: 10.1021/acs.jpclett.7b01072

Are Electron Affinity and Ionization Potential Intrinsic Parameters to Predict the Electron or Hole Acceptor Character of Amorphous Molecular Materials?
J. Phys. Chem. Lett., 2017, 8 (11), pp 2445–2449
DOI: 10.1021/acs.jpclett.7b00681

Reversible Concentration-Dependent Photoluminescence Quenching and Change of Emission Color in CsPbBr3 Nanowires and Nanoplatelets
J. Phys. Chem. Lett., 2017, 8 (12), pp 2725–2729
DOI: 10.1021/acs.jpclett.7b01305

Pressure-Induced Effects in Organic–Inorganic Hybrid Perovskites
J. Phys. Chem. Lett., 2017, 8 (12), pp 2613–2622
DOI: 10.1021/acs.jpclett.7b00347

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Journal of Proteome Research

Differential Protein Analysis of IPEC-J2 Cells Infected with Porcine Epidemic Diarrhea Virus Pandemic and Classical Strains Elucidates the Pathogenesis of Infection
J. Proteome Res., 2017, 16 (6), pp 2113–2120
DOI: 10.1021/acs.jproteome.6b00957

iTRAQ and RNA-Seq Analyses Provide New Insights into Regulation Mechanism of Symbiotic Germination of Dendrobium officinale Seeds (Orchidaceae)
J. Proteome Res., 2017, 16 (6), pp 2174–2187
DOI: 10.1021/acs.jproteome.6b00999

Metabolomics–Proteomics Combined Approach Identifies Differential Metabolism-Associated Molecular Events between Senescence and Apoptosis
J. Proteome Res., 2017, 16 (6), pp 2250–2261
DOI: 10.1021/acs.jproteome.7b00111

Metabolomics Study of the Effects of Inflammation, Hypoxia, and High Glucose on Isolated Human Pancreatic Islets
J. Proteome Res., 2017, 16 (6), pp 2294–2306
DOI: 10.1021/acs.jproteome.7b00160

Unbiased Protein Association Study on the Public Human Proteome Reveals Biological Connections between Co-Occurring Protein Pairs
Open access through ACS AuthorChoice
J. Proteome Res., 2017, 16 (6), pp 2204–2212
DOI: 10.1021/acs.jproteome.6b01066

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Molecular Pharmaceutics

Functionalized Lipid–Polymer Hybrid Nanoparticles Mediated Codelivery of Methotrexate and Aceclofenac: A Synergistic Effect in Breast Cancer with Improved Pharmacokinetics Attributes
Mol. Pharmaceutics, 2017, 14 (6), pp 1883–1897
DOI: 10.1021/acs.molpharmaceut.6b01148

Development of a Biorelevant, Material-Sparing Membrane Flux Test for Rapid Screening of Bioavailability-Enhancing Drug Product Formulations
Mol. Pharmaceutics, 2017, 14 (6), pp 2032–2046
DOI: 10.1021/acs.molpharmaceut.7b00121

Acid-Sensitive Sheddable PEGylated, Mannose-Modified Nanoparticles Increase the Delivery of Betamethasone to Chronic Inflammation Sites in a Mouse Model
Mol. Pharmaceutics, 2017, 14 (6), pp 1929–1937
DOI: 10.1021/acs.molpharmaceut.7b00024

Superior Plasticity and Tabletability of Theophylline Monohydrate
Open access through ACS AuthorChoice
Mol. Pharmaceutics, 2017, 14 (6), pp 2047–2055
DOI: 10.1021/acs.molpharmaceut.7b00124

Leveraging Colloidal Aggregation for Drug-Rich Nanoparticle Formulations
Mol. Pharmaceutics, 2017, 14 (6), pp 1852–1860
DOI: 10.1021/acs.molpharmaceut.6b01015

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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 (6), pp 789–799
DOI: 10.1021/acs.oprd.7b00193

Development of a Continuous-Flow Sonogashira Cross-Coupling Protocol using Propyne Gas under Process Intensified Conditions
Org. Process Res. Dev., 2017, 21 (6), pp 878–884
DOI: 10.1021/acs.oprd.7b00160

Process Analytical Tools To Control Polymorphism and Particle Size in Batch Crystallization Processes
Org. Process Res. Dev., 2017, 21 (6), pp 855–865
DOI: 10.1021/acs.oprd.7b00087

Model Predictive Control of an Integrated Continuous Pharmaceutical Manufacturing Pilot Plant
Org. Process Res. Dev., 2017, 21 (6), pp 844–854
DOI: 10.1021/acs.oprd.7b00058

Selective One-Pot Three-Step Cascade Reaction: From Aromatic Aldehydes to 2,2-Diphenylethanol Derivatives
Org. Process Res. Dev., 2017, 21 (6), pp 835–843
DOI: 10.1021/acs.oprd.6b00382

 

 

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