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, […]
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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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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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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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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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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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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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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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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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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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 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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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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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
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High Defect Tolerance in Lead Halide Perovskite CsPbBr3
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HLE16: A Local Kohn–Sham Gradient Approximation with Good Performance for Semiconductor Band Gaps and Molecular Excitation Energies
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Excitation Energy Transfer by Coherent and Incoherent Mechanisms in the Peridinin–Chlorophyll a Protein
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The Immune System and the Proteome
This article is part of The Immune System and the Proteome 2016 special issue.
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This article is part of The Immune System and the Proteome 2016 special issue.
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Inflammasome-Derived Exosomes Activate NF-κB Signaling in Macrophages
This article is part of The Immune System and the Proteome 2016 special issue.
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Molecular Pharmaceutics
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NIR Light-Activated Drug Release for Synergetic Chemo–Photothermal Therapy
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Some Items of Interest to Process R&D Chemists and Engineers
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Open Access Through ACS AuthorChoice
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Development of a Modified Process for the Kilogram-Scale Synthesis of c-Met/ALK Inhibitor HS-10168
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Development and Scale-up of a Biocatalytic Process To Form a Chiral Sulfoxide
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