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    Modeling Insight into Battery Electrolyte Electrochemical Stability and Interfacial Structure.
    Acc Chem Res 2017 Nov 22. Epub 2017 Nov 22.
    Electrochemistry Branch, Sensors and Electron Devices Directorate, US Army Research Laboratory , 2800 Powder Mill Rd., Adelphi, Maryland 20783, United States.
    Electroactive interfaces distinguish electrochemistry from chemistry and enable electrochemical energy devices like batteries, fuel cells, and electric double layer capacitors. In batteries, electrolytes should be either thermodynamically stable at the electrode interfaces or kinetically stable by forming an electronically insulating but ionically conducting interphase. In addition to a traditional optimization of electrolytes by adding cosolvents and sacrificial additives to preferentially reduce or oxidize at the electrode surfaces, knowledge of the local electrolyte composition and structure within the double layer as a function of voltage constitutes the basis of manipulating an interphase and expanding the operating windows of electrochemical devices. Read More

    Molecular Tension Probes for Imaging Forces at the Cell Surface.
    Acc Chem Res 2017 Nov 21. Epub 2017 Nov 21.
    Department of Chemistry, Emory University , Atlanta, Georgia 30322, United States.
    Mechanical forces are essential for a variety of biological processes ranging from transcription and translation to cell adhesion, migration, and differentiation. Through the activation of mechanosensitive signaling pathways, cells sense and respond to physical stimuli from the surrounding environment, a process widely known as mechanotransduction. At the cell membrane, many signaling receptors, such as integrins, cadherins and T- or B-cell receptors, bind to their ligands on the surface of adjacent cells or the extracellular matrix (ECM) to mediate mechanotransduction. Read More

    Reliably Modeling the Mechanical Stability of Rigid and Flexible Metal-Organic Frameworks.
    Acc Chem Res 2017 Nov 20. Epub 2017 Nov 20.
    Center for Molecular Modeling (CMM), Ghent University , Technologiepark 903, 9052 Zwijnaarde, Belgium.
    Over the past two decades, metal-organic frameworks (MOFs) have matured from interesting academic peculiarities toward a continuously expanding class of hybrid, nanoporous materials tuned for targeted technological applications such as gas storage and heterogeneous catalysis. These oft-times crystalline materials, composed of inorganic moieties interconnected by organic ligands, can be endowed with desired structural and chemical features by judiciously functionalizing or substituting these building blocks. As a result of this reticular synthesis, MOF research is situated at the intriguing intersection between chemistry and physics, and the building block approach could pave the way toward the construction of an almost infinite number of possible crystalline structures, provided that they exhibit stability under the desired operational conditions. Read More

    A Mechanism for Symmetry Breaking and Shape Control in Single-Crystal Gold Nanorods.
    Acc Chem Res 2017 Nov 16. Epub 2017 Nov 16.
    ARC Centre of Excellence in Exciton Science, School of Chemistry, and Bio21 Institute, University of Melbourne , Parkville, Victoria 3010, Australia.
    The phenomenon of symmetry breaking-in which the order of symmetry of a system is reduced despite manifest higher-order symmetry in the underlying fundamental laws-is pervasive throughout science and nature, playing a critical role in fields ranging from particle physics and quantum theory to cosmology and general relativity. For the growth of crystals, symmetry breaking is the crucial step required to generate a macroscopic shape that has fewer symmetry elements than the unit cell and/or seed crystal from which it grew. Advances in colloid synthesis have enabled a wide variety of nanocrystal morphologies to be achieved, albeit empirically. Read More

    A Molecular Level Understanding of Template Effects in Ionic Liquids.
    Acc Chem Res 2017 Nov 13. Epub 2017 Nov 13.
    Mulliken Center for Theoretical Chemistry, University of Bonn , Beringstr. 4+6, D-53115 Bonn, Germany.
    The structure-directing or template effect has been invoked several times for ionic liquids to explain the different outcome in material synthesis, namely, different scaffolds or geometrical arrangements with varying ionic liquids. It is obvious to assume that such an effect can originate from the most likely complex microstructure, being present within the ionic liquid itself. In that regard, ionic liquids have already been shown to undergo a nanosegregation into polar and nonpolar phases, which is commonly known and denoted as microheterogeneity. Read More

    Achieving Molecular Complexity via Stereoselective Multiple Domino Reactions Promoted by a Secondary Amine Organocatalyst.
    Acc Chem Res 2017 Nov 10;50(11):2809-2821. Epub 2017 Nov 10.
    Institute of Organic Chemistry, RWTH Aachen University , Landoltweg 1, 52074 Aachen, Germany.
    In the last two decades, organocatalysis has emerged as an intensively investigated and rapidly growing area of research facilitating many known and many new transformations to provide efficient novel entries to complex molecules of high stereochemical purity. The organocatalysts have not only shown their efficiency for catalyzing the reactions in which one bond is formed, but they have also been effectively exploited in various versions of one-pot reactions. Domino reactions are one of the most important classes of one-pot reactions, where the target structure can be obtained in one pot without changing any reaction conditions while each reaction occurs as a consequence of the intermediates generated in previous steps. Read More

    Anion Recognition in Aqueous Media by Cyclopeptides and Other Synthetic Receptors.
    Acc Chem Res 2017 Nov 10;50(11):2870-2878. Epub 2017 Nov 10.
    Fachbereich Chemie - Organische Chemie, Technische Universität Kaiserslautern , Erwin-Schrödinger-Straße, 67663 Kaiserslautern, Germany.
    Anion receptors often rely on coordinative or multiple ionic interactions to be active in water. In the absence of such strong interactions, anion binding in water can also be efficient, however, as demonstrated by a number of anion receptors developed in recent years. The cyclopeptide-derived receptors comprising an alternating sequence of l-proline and 6-aminopicolinic acid subunits are an example. Read More

    The Emergence of Manganese-Based Carbonyl Hydrosilylation Catalysts.
    Acc Chem Res 2017 Nov 9;50(11):2842-2852. Epub 2017 Nov 9.
    School of Molecular Sciences, Arizona State University , Tempe, Arizona 85287, United States.
    In recent years, interest in homogeneous manganese catalyst development has intensified because of the earth-abundant and nontoxic nature of this metal. Although compounds of Mn have largely been utilized for epoxidation reactions, recent efforts have revealed that Mn catalysts can mediate a broad range of reductive transformations. Low-valent Mn compounds have proven to be particularly effective for the hydrosilylation of carbonyl- and carboxylate-containing substrates, and this Account aims to highlight my research group's contributions to this field. Read More

    Facile C-F Bond Formation through a Concerted Nucleophilic Aromatic Substitution Mediated by the PhenoFluor Reagent.
    Acc Chem Res 2017 Nov 9;50(11):2822-2833. Epub 2017 Nov 9.
    Department of Chemistry and Chemical Biology, Harvard University , 12 Oxford Street, Cambridge, Massachusetts 02138, United States.
    Late-stage fluorination reactions aim to reduce the synthetic limitations of conventional organofluorine chemistry with respect to substrate scope and functional group tolerance. C-F bond formation is commonly thermodynamically favorable but almost universally associated with high kinetic barriers. Apart from PhenoFluor chemistry, most modern aromatic fluorination methods reported to date rely on the use of transition metal catalysts, with C-F bonds often formed through reductive elimination. Read More

    Experimental-Computational Synergy for Selective Pd(II)-Catalyzed C-H Activation of Aryl and Alkyl Groups.
    Acc Chem Res 2017 Nov 8;50(11):2853-2860. Epub 2017 Nov 8.
    Department of Chemistry and Biochemistry, University of California , Los Angeles, California 90095, United States.
    C-H activation and functionalization are on the forefront of modern synthetic chemistry. Imagine if any C-H bond of a molecule could be converted to a C-X bond, where X is the target functionality-this would alter the synthetic blueprints for complex target molecules since it would provide novel disconnections in retrosynthetic analysis. Collaborations between many experimental and computational groups have led to rapid developments of new C-H functionalization methods. Read More

    Mechanism of Rhodium-Catalyzed C-H Functionalization: Advances in Theoretical Investigation.
    Acc Chem Res 2017 Nov 7;50(11):2799-2808. Epub 2017 Nov 7.
    School of Chemistry and Chemical Engineering, Chongqing University , Chongqing 400030, China.
    Transition-metal-catalyzed cross-coupling has emerged as an effective strategy for chemical synthesis. Within this area, direct C-H bond transformation is one of the most efficient and environmentally friendly processes for the construction of new C-C or C-heteroatom bonds. Over the past decades, rhodium-catalyzed C-H functionalization has attracted considerable attention because of the versatility and wide use of rhodium catalysts in chemistry. Read More

    Electrode-Electrolyte Interfaces in Lithium-Sulfur Batteries with Liquid or Inorganic Solid Electrolytes.
    Acc Chem Res 2017 Nov 7;50(11):2653-2660. Epub 2017 Nov 7.
    Materials Science and Engineering Program & Texas Materials Institute, The University of Texas at Austin , Austin, Texas 78712, United States.
    Electrode-electrolyte interfacial properties play a vital role in the cycling performance of lithium-sulfur (Li-S) batteries. The issues at an electrode-electrolyte interface include electrochemical and chemical reactions occurring at the interface, formation mechanism of interfacial layers, compositional/structural characteristics of the interfacial layers, ionic transport across the interface, and thermodynamic and kinetic behaviors at the interface. Understanding the above critical issues is paramount for the development of strategies to enhance the overall performance of Li-S batteries. Read More

    Gold Polar Intermetallics: Structural Versatility through Exclusive Bonding Motifs.
    Acc Chem Res 2017 Nov 7;50(11):2633-2641. Epub 2017 Nov 7.
    Ames Laboratory, U.S. Department of Energy, Iowa State University , Ames, Iowa 50011-3020, United States.
    The design of new materials with desired chemical and physical characteristics requires thorough understanding of the underlying composition-structure-property relationships and the experimental possibility of their modification through the controlled involvement of new components. From this point of view, intermetallic phases, a class of compounds formed by two or more metals, present an endless field of combinations that produce several chemical compound classes ranging from simple alloys to true ionic compounds. Polar intermetallics (PICs) belong to the class that is electronically situated in the middle, between Hume-Rothery phases and Zintl compounds and possessing e/a (valence electron per atom) values around 2. Read More

    Alkyne Benzannulation Reactions for the Synthesis of Novel Aromatic Architectures.
    Acc Chem Res 2017 Nov 7;50(11):2776-2788. Epub 2017 Nov 7.
    Department of Chemistry, Northwestern University , 2145 Sheridan Road, Evanston, Illinois 60208, United States.
    Aromatic compounds and polymers are integrated into organic field effect transistors, light-emitting diodes, photovoltaic devices, and redox-flow batteries. These compounds and materials feature increasingly complex designs, and substituents influence energy levels, bandgaps, solution conformation, and crystal packing, all of which impact performance. However, many polycyclic aromatic hydrocarbons of interest are difficult to prepare because their substitution patterns lie outside the scope of current synthetic methods, as strategies for functionalizing benzene are often unselective when applied to naphthalene or larger systems. Read More

    Application of X-ray Diffraction and Electron Crystallography for Solving Complex Structure Problems.
    Acc Chem Res 2017 Nov 1;50(11):2737-2745. Epub 2017 Nov 1.
    College of Chemistry and Molecular Engineering, Peking University , Yiheyuan Road 5, Beijing 100871, China.
    All crystalline materials in nature, whether inorganic, organic, or biological, macroscopic or microscopic, have their own chemical and physical properties, which strongly depend on their atomic structures. Therefore, structure determination is extremely important in chemistry, physics, materials science, etc. In the past centuries, many techniques have been developed for structure determination. Read More

    Indium Catalysts for Ring Opening Polymerization: Exploring the Importance of Catalyst Aggregation.
    Acc Chem Res 2017 Nov 31;50(11):2861-2869. Epub 2017 Oct 31.
    Department of Chemistry, University of British Columbia , 2036 Main Mall, Vancouver, British Columbia V6T1Z1, Canada.
    Inexorably, the environmental persistence and damage caused by polyolefins have become major drawbacks to their continued long-term use. Global shifts in thinking from fossil-fuel to renewable biobased resources have urged researchers to focus their attention on substituting fossil-fuel based polymers with renewable and biodegradable alternatives on an industrial scale. The recent development of biodegradable polyesters from ring opening polymerization (ROP) of bioderived cyclic ester monomers has emerged as a promising new avenue toward this goal. Read More

    Applications of Photogating and Time Resolved Spectroscopy to Mechanistic Studies of Hydrogenases.
    Acc Chem Res 2017 Nov 30;50(11):2718-2726. Epub 2017 Oct 30.
    Department of Chemistry, Emory University , 1515 Dickey Drive, Atlanta, Georgia 30322, United States.
    Rapid and facile redox chemistry is exemplified in nature by the oxidoreductases, the class of enzymes that catalyze electron transfer (ET) from a donor to an acceptor. The key role of oxidoreductases in metabolism and biosynthesis has imposed evolutionary pressure to enhance enzyme efficiency, pushing some toward the diffusion limit. Understanding the detailed molecular mechanisms of these highly optimized enzymes would provide an important foundation for the rational design of catalysts for multielectron chemistry, including fuel production. Read More

    Manganese-Oxygen Intermediates in O-O Bond Activation and Hydrogen-Atom Transfer Reactions.
    Acc Chem Res 2017 Nov 24;50(11):2706-2717. Epub 2017 Oct 24.
    Department of Chemistry and Center for Environmentally Beneficial Catalysis, University of Kansas , Lawrence, Kansas 66045, United States.
    Biological systems capitalize on the redox versatility of manganese to perform reactions involving dioxygen and its derivatives superoxide, hydrogen peroxide, and water. The reactions of manganese enzymes influence both human health and the global energy cycle. Important examples include the detoxification of reactive oxygen species by manganese superoxide dismutase, biosynthesis by manganese ribonucleotide reductase and manganese lipoxygenase, and water splitting by the oxygen-evolving complex of photosystem II. Read More

    Nitrogenase Cofactor Assembly: An Elemental Inventory.
    Acc Chem Res 2017 Nov 24;50(11):2834-2841. Epub 2017 Oct 24.
    Department of Molecular Biology and Biochemistry, University of California , Irvine, California 92697-3900, United States.
    Nitrogenase is known for its remarkable ability to catalyze the reduction of N2 to NH3, and C1 substrates to short-chain hydrocarbon products, under ambient conditions. The best-studied Mo-nitrogenase utilizes a complex metallocofactor as the site of substrate binding and reduction. Designated the M-cluster, this [MoFe7S9C(R-homocitrate)] cluster can be viewed as [MoFe3S3] and [Fe4S3] subclusters bridged by three μ2-sulfides and one μ6-interstitial carbide, with its Mo end further coordinated by an R-homocitrate moiety. Read More

    Critical Overview of the Use of Ru(II) Polypyridyl Complexes as Photosensitizers in One-Photon and Two-Photon Photodynamic Therapy.
    Acc Chem Res 2017 Nov 23;50(11):2727-2736. Epub 2017 Oct 23.
    Chimie ParisTech, PSL Research University , Laboratory for Inorganic Chemical Biology, F-75005 Paris, France.
    Photodynamic Therapy (PDT) is an emerging technique to treat certain types of cancer, bacterial, fungal, and viral infections, and skin diseases. In past years, different research groups developed new ruthenium-containing photosensitizers (PSs) with tuned photophysical and biological properties to better fit the requirements of PDT. In this Account, we report and discuss the latest results in this research area, emphasizing particularly our own research. Read More

    Synthetic Xylosides: Probing the Glycosaminoglycan Biosynthetic Machinery for Biomedical Applications.
    Acc Chem Res 2017 Nov 23;50(11):2693-2705. Epub 2017 Oct 23.
    Department of Bioengineering, ‡Department of Medicinal Chemistry, §Department of Biology, and ∥Interdepartmental Program in Neuroscience, University of Utah , Salt Lake City, Utah 84112, United States.
    Glycosaminoglycans (GAGs) are polysaccharides ubiquitously found on cell surfaces and in the extracellular matrix (ECM). They regulate numerous cellular signaling events involved in many developmental and pathophysiological processes. GAGs are composed of complex sequences of repeating disaccharide units, each of which can carry many different modifications. Read More

    Coherence Spectroscopy in the Condensed Phase: Insights into Molecular Structure, Environment, and Interactions.
    Acc Chem Res 2017 Nov 18;50(11):2746-2755. Epub 2017 Oct 18.
    Department of Chemistry, Princeton University , Princeton, New Jersey 08544, United States.
    The role of coherences, or coherently excited superposition states, in complex condensed-phase systems has been the topic of intense interest and debate for a number of years. In many cases, coherences have been utilized as spectators of ultrafast dynamics or for identifying couplings between electronic states. In rare cases, they have been found to drive excited state dynamics directly. Read More

    Modulation of the Photophysical, Photochemical, and Electrochemical Properties of Re(I) Diimine Complexes by Interligand Interactions.
    Acc Chem Res 2017 Nov 10;50(11):2673-2683. Epub 2017 Oct 10.
    Department of Chemistry, Graduate School of Science, Tokyo Institute of Technology , 2-12-1, NE-1 O-okayama, Meguro-ku, Tokyo 152-8550, Japan.
    The photophysical and photochemical properties of transition metal complexes have attracted considerable attention because of their recent applications as photocatalysts in artificial photosynthesis and organic synthesis, as light emitters in electroluminescent (EL) devices, and as dyes in solar cells. The general control methods cannot be always used to obtain transition metal complexes with photochemical properties that are suitable for the above-mentioned applications. In the fields of solar energy conversion, strong metal-to-ligand charge-transfer (MLCT) absorption of redox photosensitizers and/or photocatalysts in the visible region with long wavelength is essential. Read More

    Transformation of Metal-Organic Frameworks/Coordination Polymers into Functional Nanostructured Materials: Experimental Approaches Based on Mechanistic Insights.
    Acc Chem Res 2017 Nov 9;50(11):2684-2692. Epub 2017 Oct 9.
    Department of Chemistry, School of Natural Science, Ulsan National Institute of Science and Technology (UNIST) , Ulsan 44919, Republic of Korea.
    Nanostructured materials such as porous metal oxides, metal nanoparticles, porous carbons, and their composites have been intensively studied due to their applications, including energy conversion and storage devices, catalysis, and gas storage. Appropriate precursors and synthetic methods are chosen for synthesizing the target materials. About a decade ago, metal-organic frameworks (MOFs) and coordination polymers (CPs) emerged as new precursors for these nanomaterials because they contain both organic and inorganic species that can play parallel roles as both a template and a precursor under given circumstances. Read More

    Molecular Recognition in the Colloidal World.
    Acc Chem Res 2017 Nov 6;50(11):2756-2766. Epub 2017 Oct 6.
    Molecular Design Institute and Department of Chemistry, New York University , New York, New York 10003-6688, United States.
    Colloidal self-assembly is a bottom-up technique to fabricate functional nanomaterials, with paramount interest stemming from programmable assembly of smaller building blocks into dynamic crystalline domains and photonic materials. Multiple established colloidal platforms feature diverse shapes and bonding interactions, while achieving specific orientations along with short- and long-range order. A major impediment to their universal use as building blocks for predesigned architectures is the inability to precisely dictate and control particle functionalization and concomitant reversible self-assembly. Read More

    Engineering the Genetic Code in Cells and Animals: Biological Considerations and Impacts.
    Acc Chem Res 2017 Nov 6;50(11):2767-2775. Epub 2017 Oct 6.
    Department of Pharmaceutical Chemistry and the Cardiovascular Research Institute, University of California , San Francisco, California 94158, United States.
    Expansion of the genetic code allows unnatural amino acids (Uaas) to be site-specifically incorporated into proteins in live biological systems, thus enabling novel properties selectively introduced into target proteins in vivo for basic biological studies and for engineering of novel biological functions. Orthogonal components including tRNA and aminoacyl-tRNA synthetase (aaRS) are expressed in live cells to decode a unique codon (often the amber stop codon UAG) as the desired Uaa. Initially developed in E. Read More

    Lanthanide-Functionalized Metal-Organic Framework Hybrid Systems To Create Multiple Luminescent Centers for Chemical Sensing.
    Acc Chem Res 2017 Nov 6;50(11):2789-2798. Epub 2017 Oct 6.
    School of Chemical Science and Engineering, Tongji University , Siping Road 1239, Shanghai 200092, China.
    Metal-organic frameworks (MOFs) possess an important advantage over other candidate classes for chemosensory materials because of their exceptional structural tunability and properties. Luminescent sensing using MOFs is a simple, intuitive, and convenient method to recognize species, but the method has limitations, such as insufficient chemical selectivity and signal loss. MOFs contain versatile building blocks (linkers or ligands) with special chemical reactivity, and postsynthetic modification (PSM) provides an opportunity to exploit and expand their unique properties. Read More

    Material and Structural Design of Novel Binder Systems for High-Energy, High-Power Lithium-Ion Batteries.
    Acc Chem Res 2017 Nov 5;50(11):2642-2652. Epub 2017 Oct 5.
    Materials Science and Engineering Program and Department of Mechanical Engineering, The University of Texas at Austin , Austin, Texas 78712, United States.
    Developing high-performance battery systems requires the optimization of every battery component, from electrodes and electrolyte to binder systems. However, the conventional strategy to fabricate battery electrodes by casting a mixture of active materials, a nonconductive polymer binder, and a conductive additive onto a metal foil current collector usually leads to electronic or ionic bottlenecks and poor contacts due to the randomly distributed conductive phases. When high-capacity electrode materials are employed, the high stress generated during electrochemical reactions disrupts the mechanical integrity of traditional binder systems, resulting in decreased cycle life of batteries. Read More

    Design and Functionalization of the NIR-Responsive Photothermal Semiconductor Nanomaterials for Cancer Theranostics.
    Acc Chem Res 2017 Oct 3;50(10):2529-2538. Epub 2017 Oct 3.
    State Key Laboratory for Modification of Chemical Fibers and Polymer Materials, College of Materials Science and Engineering, Donghua University , Shanghai 201620, China.
    Despite the development of medical technology, cancer still remains a great threat to the survival of people all over the world. Photothermal therapy (PTT) is a minimally invasive method for selective photothermal ablation of cancer cells without damages to normal cells. Recently, copper chalcogenide semiconductors have emerged as a promising photothermal agent attributed to strong absorbance in the near-infrared (NIR) region and high photothermal conversion efficiency. Read More

    Asymmetric Cycloaddition and Cyclization Reactions Catalyzed by Chiral N,N'-Dioxide-Metal Complexes.
    Acc Chem Res 2017 Oct 2;50(10):2621-2631. Epub 2017 Oct 2.
    Key Laboratory of Green Chemistry & Technology, Ministry of Education, College of Chemistry, Sichuan University , Chengdu 610064, China.
    Catalytic asymmetric cycloadditions and cascade cyclizations are a major focus for the enantioselective construction of chiral carbo- and heterocycles. A number of chiral Lewis acids and organocatalysts have been designed for such reactions. The development of broadly applicable catalysts bearing novel chiral backbones to meet the demands of various applications is an ongoing challenge. Read More

    The Mechanism of Action of (-)-Lomaiviticin A.
    Acc Chem Res 2017 Oct 28;50(10):2577-2588. Epub 2017 Sep 28.
    Department of Chemistry, Yale University , New Haven, Connecticut 06520, United States.
    (-)-Lomaiviticin A (4) is a complex C2-symmetric bacterial metabolite that contains two diazofluorene functional groups. The diazofluorene consists of naphthoquinone, cyclopentadiene, and diazo substituents fused through a σ- and π-bonding network. Additionally, (-)-lomaiviticin A (4) is a potent cytotoxin, with half-maximal inhibitory potency (IC50) values in the low nanomolar range against many cancer cell lines. Read More

    DNA-Nanotechnology-Enabled Chiral Plasmonics: From Static to Dynamic.
    Acc Chem Res 2017 Sep 27. Epub 2017 Sep 27.
    Max Planck Institute for Intelligent Systems , Heisenbergstrasse 3, D-70569 Stuttgart, Germany.
    The development of DNA nanotechnology, especially the advent of DNA origami, has made DNA ideally suited to construct nanostructures with unprecedented complexity and arbitrariness. As a fully addressable platform, DNA origami can be used to organize discrete entities in space through DNA hybridization with nanometer accuracy. Among a variety of functionalized particles, metal nanoparticles such as gold nanoparticles (AuNPs) feature an important pathway to endow DNA-origami-assembled nanostructures with tailored optical functionalities. Read More

    Highly Potent Antibacterial Organometallic Peptide Conjugates.
    Acc Chem Res 2017 Oct 27;50(10):2510-2518. Epub 2017 Sep 27.
    Inorganic Chemistry I - Bioinorganic Chemistry, Ruhr University Bochum , Universitätsstrasse 150, D-44780 Bochum, Germany.
    Resistance of pathogenic bacteria against currently marketed antibiotics is again increasing. To meet the societal need for effective cures, scientists are faced with the challenge of developing more potent but equally bacteria-specific drugs. Currently, most efforts are directed toward the modification of existing antibiotics, but ideally, compounds with a new mode of action are required. Read More

    Nanomaterials and Global Sustainability.
    Acc Chem Res 2017 Mar;50(3):633-637
    Department of Chemistry, University of Wisconsin , 1101 University Avenue, Madison, Wisconsin 53706, United States.
    Nanomaterials provide tremendous opportunities to advance human welfare in many areas including energy storage, catalysis, photovoltaic energy conversion, environmental remediation, and agriculture. As nanomaterials become incorporated into commercial processes and consumer products in increasing amounts, it will be essential to develop an understanding of how these materials interact with the environment. The broad spectrum and complexity of nanomaterials drive a need for molecular-level design rules. Read More

    Correlated Motions from Crystallography beyond Diffraction.
    Acc Chem Res 2017 Mar;50(3):580-583
    Department of Chemistry, Princeton University , Princeton, New Jersey 08544, United States.
    Over the past century, X-ray crystallography has been defined by a pursuit for perfection and high resolution. The next Holy Grail of crystallography is to embrace imperfection toward a dynamic picture of enzymes. Read More

    Synergism of Nanomaterials with Physical Stimuli for Biology and Medicine.
    Acc Chem Res 2017 Mar;50(3):567-572
    Center for Nanomedicine, Institute for Basic Science (IBS) , Seoul 03722, Korea.
    Developing innovative tools that facilitate the understanding of sophisticated biological systems has been one of the Holy Grails in the physical and biological sciences. In this Commentary, we discuss recent advances, opportunities, and challenges in the use of nanomaterials as a precision tool for biology and medicine. Read More

    Bioinorganic Life and Neural Activity: Toward a Chemistry of Consciousness?
    Acc Chem Res 2017 Mar;50(3):535-538
    Department of Chemistry, Department of Molecular and Cell Biology, Howard Hughes Medical Institute, and Helen Wills Neuroscience Institute, University of California , Berkeley, California 94720, United States.
    Identifying what elements are required for neural activity as potential path toward consciousness, which represents life with the state or quality of awareness, is a "Holy Grail" of chemistry. As life itself arises from coordinated interactions between elements across the periodic table, the majority of which are metals, new approaches for analysis, binding, and control of these primary chemical entities can help enrich our understanding of inorganic chemistry in living systems in a context that is both universal and personal. Read More

    The Holy Grail: Chemistry Enabling an Economically Viable CO2 Capture, Utilization, and Storage Strategy.
    Acc Chem Res 2017 Mar;50(3):472-475
    School of Engineering and Applied Science, Princeton University , Princeton, New Jersey 08544-5263, United States.
    Technologies for reducing the concentration of CO2 in our atmosphere are essential for mitigating the risks of climate change, and novel chemistry is required for such technologies to work at scale. Here, we highlight challenges that chemists must overcome to realize the Holy Grail of an economically viable strategy for CO2 capture, utilization, and storage. Read More

    Holy Grails in Chemistry: Investigating and Understanding Fast Electron/Cation Coupled Transport within Inorganic Ionic Matrices.
    Acc Chem Res 2017 Mar;50(3):544-548
    Department of Chemistry, Stony Brook University , Stony Brook, New York 11794, United States.
    Typically, power and energy are competing concepts in electrochemical energy storage, where one can be optimized only at the expense of the other. However, the specialized and diverse needs of new applications exceed the functional boundaries of existing battery chemistries, where both high power and high energy content are critical. The needed battery paradigms may not be realized by optimization of previous electrochemical energy storage technologies but rather require new basic science breakthroughs involving new materials chemistry. Read More

    Living Biomaterials.
    Acc Chem Res 2017 Mar;50(3):508-513
    David H. Koch Institute for Integrative Cancer Research, Massachusetts Institute of Technology , Cambridge, Massachusetts 02142, United States.
    Convergent advances in the fields of synthetic chemistry, soft matter, molecular self-assembly, and the -omics era point to a new generation of synthetic biomaterials that are indistinguishable in form and function from biological matter. Such living biomaterials comprise a "Holy Grail" of the chemical sciences that will transform both modern medicine and materials design. Read More

    Catalysts by Design: The Power of Theory.
    Acc Chem Res 2017 Mar;50(3):561-566
    Department of Chemistry, University of Illinois at Urbana-Champaign , Urbana, Illinois 61801, United States.
    Theoretical design of effective catalysts, in conjunction with the identification of guiding design principles and strategies, is a Holy Grail in Chemistry. Although further progress will benefit from additional computational advances, theoretical studies have already enhanced the design of molecular electrocatalysts, photocatalysts, and enzymes. Read More

    Ab Initio Reactive Computer Aided Molecular Design.
    Acc Chem Res 2017 Mar;50(3):652-656
    Department of Chemistry and The PULSE Institute, Stanford University , Stanford, California 94305, United States.
    Few would dispute that theoretical chemistry tools can now provide keen insights into chemical phenomena. Yet the holy grail of efficient and reliable prediction of complex reactivity has remained elusive. Fortunately, recent advances in electronic structure theory based on the concepts of both element- and rank-sparsity, coupled with the emergence of new highly parallel computer architectures, have led to a significant increase in the time and length scales which can be simulated using first principles molecular dynamics. Read More

    The Use of Ammonia as an Ultimate Amino Source in the Transition Metal-Catalyzed C-H Amination.
    Acc Chem Res 2017 Mar;50(3):482-486
    Department of Chemistry, Korea Advanced Institute of Science & Technology (KAIST) , Daejeon 34141, Republic of Korea.
    The development of efficient and elective transition metal catalyst systems enabling a direct C-H amination of hydrocarbons using ammonia is highly desirable considering the fact that ammonia is the most readily available nitrogen source. It is anticipated that a new mechanistic scaffold distinct from the currently applicable ones will guide this research eventually to have broad applicability in synthetic methodology, medicinal chemistry, and materials science. Read More

    Nanomedicine 2.0.
    Acc Chem Res 2017 Mar;50(3):627-632
    Institute of Biomaterials and Biomedical Engineering, Donnelly Center for Cellular and Biomolecular Research, Department of Chemistry, Department of Chemical Engineering, and Department of Materials Science and Engineering, University of Toronto , 160 College Street, 407, Toronto, Ontario M5S 3G9 Canada.
    Nanotechnology can profoundly change the way we diagnose and treat diseases, but the ability to control how engineered nanoparticles behave within the body remains largely elusive. This Commentary describes the progress and limitations of nanomedicine and the research and experimental philosophies that should be considered in our quest to advance nanotechnology to the clinic. Read More

    Characterizing the Conformationome: Toward a Structural Understanding of the Proteome.
    Acc Chem Res 2017 Mar;50(3):556-560
    Department of Chemistry, University of California , Berkeley 94720, United States.
    While non-native protein conformations such as folding intermediates are rarely observed in solution such species are often stabilized as gaseous ions during electrospray ionization for mass spectrometry. This opens the possibility of large scale efforts to capture information about many non-native structures such as folding intermediates or malformed conformations having deleterious effects: studies of the conformationome. Read More

    Sequence-Dependent Materials.
    Acc Chem Res 2017 Mar;50(3):532-534
    Department of Chemistry, Kavli Energy NanoSciences Institute at Berkeley, and Berkeley Global Science Institute, University of California-Berkeley , Berkeley, California 94720, United States.
    Sequence-dependent materials are a class of materials in which a compositionally aperiodic apportionment of functional groups leads to properties where the whole performs better than the sum of the parts. Here, we discuss what defines a sequence-dependent material, and how the concept can be realized in crystals of extended structures such as metal-organic frameworks. Read More

    Pursuit of Noncovalent Interactions for Strategic Site-Selective Catalysis.
    Acc Chem Res 2017 Mar;50(3):609-615
    Department of Chemistry, Yale University , 225 Prospect Street, New Haven, Connecticut 06520, United States.
    Selective reactions on structures of high complexity can move beyond the mind's eye and proof-of-principle. Enhanced understanding of noncovalent interactions and their interdependence, revealed through analysis of multiple parameters, should accelerate the discovery of efficient reactions in highly complex molecular environments. Read More

    Catalyst-Controlled Site-Selective Bond Activation.
    Acc Chem Res 2017 Mar;50(3):549-555
    Division of Chemical Sciences, Lawrence Berkeley National Laboratory, and Department of Chemistry, University of California , Berkeley, California 94720, United States.
    One ultimate goal of synthetic chemistry is to install or manipulate any functional group at any position of a molecule. This Account discusses the potential and possible approaches to use catalysis to enable a reaction to occur at one of many C-H bonds or at one of several nearly identical functional groups. Read More

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