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  • Hydration Mimicry by Membrane Ion Channels.
    Annu. Rev. Phys. Chem. (IF 10.638) Pub Date : 2020-03-09
    Mangesh I Chaudhari,Juan M Vanegas,L R Pratt,Ajay Muralidharan,Susan B Rempe

    Ions transiting biomembranes might pass readily from water through ion-specific membrane proteins if these protein channels provide environments similar to the aqueous solution hydration environment. Indeed, bulk aqueous solution is an important reference condition for the ion permeation process. Assessment of this hydration mimicry concept depends on understanding the hydration structure and free

    更新日期:2020-04-21
  • Bose-Einstein Condensation of Exciton-Polaritons in Organic Microcavities.
    Annu. Rev. Phys. Chem. (IF 10.638) Pub Date : 2020-03-03
    Jonathan Keeling,Stéphane Kéna-Cohen

    Bose-Einstein condensation describes the macroscopic occupation of a single-particle mode: the condensate. This state can in principle be realized for any particles obeying Bose-Einstein statistics; this includes hybrid light-matter excitations known as polaritons. Some of the unique optoelectronic properties of organic molecules make them especially well suited for the realization of polariton condensates

    更新日期:2020-04-21
  • Excited-State Imaging of Single Particles on the Subnanometer Scale.
    Annu. Rev. Phys. Chem. (IF 10.638) Pub Date : 2020-04-20
    Alison Wallum,Huy A Nguyen,Martin Gruebele

    At the intersection of spectroscopy and microscopy lie techniques that are capable of providing subnanometer imaging of excited states of individual molecules or nanoparticles. Such approaches are particularly important for imaging macromolecules or nanoparticles large enough to have a high probability of containing a defect. These inevitable defects often control properties and function despite an

    更新日期:2020-04-21
  • Single-Molecule FRET of Intrinsically Disordered Proteins.
    Annu. Rev. Phys. Chem. (IF 10.638) Pub Date : 2020-02-25
    Lauren Ann Metskas,Elizabeth Rhoades

    Intrinsically disordered proteins (IDPs) are now widely recognized as playing critical roles in a broad range of cellular functions as well as being implicated in diverse diseases. Their lack of stable secondary structure and tertiary interactions, coupled with their sensitivity to measurement conditions, stymies many traditional structural biology approaches. Single-molecule Förster resonance energy

    更新日期:2020-04-21
  • Machine Learning for Molecular Simulation
    Annu. Rev. Phys. Chem. (IF 10.638) Pub Date : 2020-04-20
    Frank Noé; Alexandre Tkatchenko; Klaus-Robert Müller; Cecilia Clementi

    Machine learning (ML) is transforming all areas of science. The complex and time-consuming calculations in molecular simulations are particularly suitable for an ML revolution and have already been profoundly affected by the application of existing ML methods. Here we review recent ML methods for molecular simulation, with particular focus on (deep) neural networks for the prediction of quantum-mechanical

    更新日期:2020-04-21
  • Electron Transfer from Semiconductor Nanocrystals to Redox Enzymes.
    Annu. Rev. Phys. Chem. (IF 10.638) Pub Date : 2020-02-25
    James K Utterback,Jesse L Ruzicka,Helena R Keller,Lauren M Pellows,Gordana Dukovic

    This review summarizes progress in understanding electron transfer from photoexcited nanocrystals to redox enzymes. The combination of the light-harvesting properties of nanocrystals and the catalytic properties of redox enzymes has emerged as a versatile platform to drive a variety of enzyme-catalyzed reactions with light. Transfer of a photoexcited charge from a nanocrystal to an enzyme is a critical

    更新日期:2020-04-21
  • Photoemission from Free Particles and Droplets.
    Annu. Rev. Phys. Chem. (IF 10.638) Pub Date : 2020-02-19
    Loren Ban,Bruce L Yoder,Ruth Signorell

    Intriguing properties of photoemission from free, unsupported particles and droplets were predicted nearly 50 years ago, though experiments were a technical challenge. The last few decades have seen a surge of research in the field, due to advances in aerosol technology (generation, characterization, and transfer into vacuum), the development of photoelectron imaging spectrometers, and advances in

    更新日期:2020-04-21
  • Nonstatistical Reaction Dynamics.
    Annu. Rev. Phys. Chem. (IF 10.638) Pub Date : 2020-04-20
    Bhumika Jayee,William L Hase

    Nonstatistical dynamics is important for many chemical reactions. The Rice-Ramsperger-Kassel-Marcus (RRKM) theory of unimolecular kinetics assumes a reactant molecule maintains a statistical microcanonical ensemble of vibrational states during its dissociation so that its unimolecular dynamics are time independent. Such dynamics results when the reactant's atomic motion is chaotic or irregular. Intrinsic

    更新日期:2020-04-21
  • Low-Frequency Protein Motions Coupled to Catalytic Sites.
    Annu. Rev. Phys. Chem. (IF 10.638) Pub Date : 2020-04-20
    Christopher M Cheatum

    This review examines low-frequency vibrational modes of proteins and their coupling to enzyme catalytic sites. That protein motions are critical to enzyme function is clear, but the kinds of motions present in proteins and how they are involved in function remain unclear. Several models of enzyme-catalyzed reaction suggest that protein dynamics may be involved in the chemical step of the catalyzed

    更新日期:2020-04-21
  • Mapping Structural Dynamics of Proteins with Femtosecond Stimulated Raman Spectroscopy.
    Annu. Rev. Phys. Chem. (IF 10.638) Pub Date : 2020-02-19
    Chong Fang,Longteng Tang

    The structure-function relationships of biomolecules have captured the interest and imagination of the scientific community and general public since the field of structural biology emerged to enable the molecular understanding of life processes. Proteins that play numerous functional roles in cellular processes have remained in the forefront of research, inspiring new characterization techniques. In

    更新日期:2020-04-21
  • The Maximum Caliber Variational Principle for Nonequilibria.
    Annu. Rev. Phys. Chem. (IF 10.638) Pub Date : 2020-02-19
    Kingshuk Ghosh,Purushottam D Dixit,Luca Agozzino,Ken A Dill

    Ever since Clausius in 1865 and Boltzmann in 1877, the concepts of entropy and of its maximization have been the foundations for predicting how material equilibria derive from microscopic properties. But, despite much work, there has been no equally satisfactory general variational principle for nonequilibrium situations. However, in 1980, a new avenue was opened by E.T. Jaynes and by Shore and Johnson

    更新日期:2020-04-21
  • Benchmark Experimental Gas-Phase Intermolecular Dissociation Energies by the SEP-R2PI Method.
    Annu. Rev. Phys. Chem. (IF 10.638) Pub Date : 2020-02-18
    Richard Knochenmuss,Rajeev K Sinha,Samuel Leutwyler

    The gas-phase ground-state dissociation energy D0(S0) of an isolated and cold bimolecular complex is a fundamental measure of the intermolecular interaction strength between its constituents. Accurate D0 values are important for the understanding of intermolecular bonding, for benchmarking high-level theoretical calculations, and for the parameterization of dispersion-corrected density functionals

    更新日期:2020-04-21
  • Molecular Simulations of Gram-Negative Bacterial Membranes Come of Age.
    Annu. Rev. Phys. Chem. (IF 10.638) Pub Date : 2020-02-18
    Wonpil Im,Syma Khalid

    Gram-negative bacteria are protected by a multicompartmental molecular architecture known as the cell envelope that contains two membranes and a thin cell wall. As the cell envelope controls influx and efflux of molecular species, in recent years both experimental and computational studies of such architectures have seen a resurgence due to the implications for antibiotic development. In this article

    更新日期:2020-04-21
  • High-Field Dynamic Nuclear Polarization.
    Annu. Rev. Phys. Chem. (IF 10.638) Pub Date : 2020-02-19
    Björn Corzilius

    Dynamic nuclear polarization (DNP) is one of the most prominent methods of sensitivity enhancement in nuclear magnetic resonance (NMR). Even though solid-state DNP under magic-angle spinning (MAS) has left the proof-of-concept phase and has become an important tool for structural investigations of biomolecules as well as materials, it is still far from mainstream applicability because of the potentially

    更新日期:2020-04-21
  • The Exploration of Chemical Reaction Networks.
    Annu. Rev. Phys. Chem. (IF 10.638) Pub Date : 2020-02-19
    Jan P Unsleber,Markus Reiher

    Modern computational chemistry has reached a stage at which massive exploration into chemical reaction space with unprecedented resolution with respect to the number of potentially relevant molecular structures has become possible. Various algorithmic advances have shown that such structural screenings must and can be automated and routinely carried out. This will replace the standard approach of manually

    更新日期:2020-04-21
  • Chromatosome Structure and Dynamics from Molecular Simulations.
    Annu. Rev. Phys. Chem. (IF 10.638) Pub Date : 2020-02-04
    Mehmet Ali Öztürk,Madhura De,Vlad Cojocaru,Rebecca C Wade

    Chromatosomes are fundamental units of chromatin structure that are formed when a linker histone protein binds to a nucleosome. The positioning of the linker histone on the nucleosome influences the packing of chromatin. Recent simulations and experiments have shown that chromatosomes adopt an ensemble of structures that differ in the geometry of the linker histone-nucleosome interaction. In this article

    更新日期:2020-04-21
  • Roaming Reactions and Dynamics in the van der Waals Region.
    Annu. Rev. Phys. Chem. (IF 10.638) Pub Date : 2020-02-18
    Arthur G Suits

    Roaming reactions were first clearly identified in photodissociation of formaldehyde 15 years ago, and roaming dynamics are now recognized as a universal aspect of chemical reactivity. These reactions typically involve frustrated near-dissociation of a quasibound system to radical fragments, followed by reorientation at long range and intramolecular abstraction. The consequences can be unexpected formation

    更新日期:2020-04-21
  • Biomolecular Phase Separation: From Molecular Driving Forces to Macroscopic Properties.
    Annu. Rev. Phys. Chem. (IF 10.638) Pub Date : 2020-04-20
    Gregory L Dignon,Robert B Best,Jeetain Mittal

    Biological phase separation is known to be important for cellular organization, which has recently been extended to a new class of biomolecules that form liquid-like droplets coexisting with the surrounding cellular or extracellular environment. These droplets are termed membraneless organelles, as they lack a dividing lipid membrane, and are formed through liquid-liquid phase separation (LLPS). Elucidating

    更新日期:2020-04-21
  • Accelerated Reaction Kinetics in Microdroplets: Overview and Recent Developments.
    Annu. Rev. Phys. Chem. (IF 10.638) Pub Date : 2020-04-20
    Zhenwei Wei,Yangjie Li,R Graham Cooks,Xin Yan

    Various organic reactions, including important synthetic reactions involving C-C, C-N, and C-O bond formation as well as reactions of biomolecules, are accelerated when the reagents are present in sprayed or levitated microdroplets or in thin films. The reaction rates increase by orders of magnitude with decreasing droplet size or film thickness. The effect is associated with reactions at the solution-air

    更新日期:2020-04-21
  • Spatially Resolved Photogenerated Exciton and Charge Transport in Emerging Semiconductors.
    Annu. Rev. Phys. Chem. (IF 10.638) Pub Date : 2019-11-22
    Naomi S Ginsberg,William A Tisdale

    We review recent advances in the characterization of electronic forms of energy transport in emerging semiconductors. The approaches described all temporally and spatially resolve the evolution of initially localized populations of photogenerated excitons or charge carriers. We first provide a comprehensive background for describing the physical origin and nature of electronic energy transport both

    更新日期:2020-04-21
  • The Right Answer for the Right Reason: My Personal Goal for Quantum Chemistry
    Annu. Rev. Phys. Chem. (IF 10.638) Pub Date : 2019-06-07
    Ernest R. Davidson

    A brief history of quantum theory is given to illustrate the barriers to progress caused by preconceived ideas. The biases in my own thinking which I had to overcome to approach the right answer for the right reason are discussed. This is followed by a personal autobiography illustrating how I have led a life of serendipity with no real sense of purpose. Chance events have shaped my life. The algorithms

    更新日期:2019-06-07
  • Conical Intersections at the Nanoscale: Molecular Ideas for Materials
    Annu. Rev. Phys. Chem. (IF 10.638) Pub Date : 2019-06-07
    Benjamin G. Levine, Michael P. Esch, B. Scott Fales, Dylan T. Hardwick, Wei-Tao Peng, Yinan Shu

    The ability to predict and describe nonradiative processes in molecules via the identification and characterization of conical intersections is one of the greatest recent successes of theoretical chemistry. Only recently, however, has this concept been extended to materials science, where nonradiative recombination limits the efficiencies of materials for various optoelectronic applications. In this

    更新日期:2019-06-07
  • Atmospheric Spectroscopy and Photochemistry at Environmental Water Interfaces
    Annu. Rev. Phys. Chem. (IF 10.638) Pub Date : 2019-06-07
    J. Zhong, M. Kumar, J.M. Anglada, M.T.C. Martins-Costa, M.F. Ruiz-Lopez, X.C. Zeng, Joseph S. Francisco

    The air–water interface is ubiquitous in nature, as manifested in the form of the surfaces of oceans, lakes, and atmospheric aerosols. The aerosol interface, in particular, can play a crucial role in atmospheric chemistry. The adsorption of atmospheric species onto and into aerosols modifies their concentrations and chemistries. Moreover, the aerosol phase allows otherwise unlikely solution-phase chemistry

    更新日期:2019-06-07
  • Why Are DNA and Protein Electron Transfer So Different?
    Annu. Rev. Phys. Chem. (IF 10.638) Pub Date : 2019-06-07
    David N Beratan

    The corpus of electron transfer (ET) theory provides considerable power to describe the kinetics and dynamics of electron flow at the nanoscale. How is it, then, that nucleic acid (NA) ET continues to surprise, while protein-mediated ET is relatively free of mechanistic bombshells? I suggest that this difference originates in the distinct electronic energy landscapes for the two classes of reactions

    更新日期:2019-06-07
  • Photochemistry of Organic Retinal Prostheses
    Annu. Rev. Phys. Chem. (IF 10.638) Pub Date : 2019-06-07
    Giovanni Manfredi, Elisabetta Colombo, Jonathan Barsotti, Fabio Benfenati, Guglielmo Lanzani

    Organic devices are attracting considerable attention as prostheses for the recovery of retinal light sensitivity lost to retinal degenerative disease. The biotic/abiotic interface created when light-sensitive polymers and living tissues are placed in contact allows excitation of a response in blind laboratory rats exposed to visual stimuli. Although polymer retinal prostheses have proved to be efficient

    更新日期:2019-06-07
  • Single Photon Sources in Atomically Thin Materials
    Annu. Rev. Phys. Chem. (IF 10.638) Pub Date : 2019-06-07
    Milos Toth, Igor Aharonovich

    Layered materials are very attractive for studies of light–matter interactions at the nanoscale. In particular, isolated quantum systems such as color centers and quantum dots embedded in these materials are gaining interest due to their potential use in a variety of quantum technologies and nanophotonics. Here, we review the field of nonclassical light emission from van der Waals crystals and atomically

    更新日期:2019-06-07
  • Kinetics of Drug Binding and Residence Time
    Annu. Rev. Phys. Chem. (IF 10.638) Pub Date : 2019-06-07
    Mattia Bernetti, Matteo Masetti, Walter Rocchia, Andrea Cavalli

    The kinetics of drug binding and unbinding is assuming an increasingly crucial role in the long, costly process of bringing a new medicine to patients. For example, the time a drug spends in contact with its biological target is known as residence time (the inverse of the kinetic constant of the drug-target unbinding, 1/koff). Recent reports suggest that residence time could predict drug efficacy in

    更新日期:2019-06-07
  • Imaging Quantum Vortices in Superfluid Helium Droplets
    Annu. Rev. Phys. Chem. (IF 10.638) Pub Date : 2019-06-07
    Oliver Gessner, Andrey F. Vilesov

    Free superfluid helium droplets constitute a versatile medium for a diverse range of experiments in physics and chemistry that extend from studies of the fundamental laws of superfluid motion to the synthesis of novel nanomaterials. In particular, the emergence of quantum vortices in rotating helium droplets is one of the most dramatic hallmarks of superfluidity and gives detailed access to the wave

    更新日期:2019-06-07
  • Microscopy and Cell Biology: New Methods and New Questions
    Annu. Rev. Phys. Chem. (IF 10.638) Pub Date : 2019-06-07
    Joshua D. Morris, Christine K. Payne

    Understanding the cellular basis of human health and disease requires the spatial resolution of microscopy and the molecular-level details provided by spectroscopy. This review highlights imaging methods at the intersection of microscopy and spectroscopy with applications in cell biology. Imaging methods are divided into three broad categories: fluorescence microscopy, label-free approaches, and imaging

    更新日期:2019-06-07
  • Ultrafast Dynamic Microscopy of Carrier and Exciton Transport
    Annu. Rev. Phys. Chem. (IF 10.638) Pub Date : 2019-06-07
    Tong Zhu, Jordan M. Snaider, Long Yuan, Libai Huang

    We highlight the recent progress in ultrafast dynamic microscopy that combines ultrafast optical spectroscopy with microscopy approaches, focusing on the application transient absorption microscopy (TAM) to directly image energy and charge transport in solar energy harvesting and conversion systems. We discuss the principles, instrumentation, and resolutions of TAM. The simultaneous spatial, temporal

    更新日期:2019-06-07
  • Multireference Theories of Electron Correlation Based on the Driven Similarity Renormalization Group
    Annu. Rev. Phys. Chem. (IF 10.638) Pub Date : 2019-06-07
    Chenyang Li, Francesco A. Evangelista

    The driven similarity renormalization group (DSRG) provides an alternative way to address the intruder state problem in quantum chemistry. In this review, we discuss recent developments of multireference methods based on the DSRG. We provide a pedagogical introduction to the DSRG and its various extensions and discuss its formal properties in great detail. In addition, we report several illustrative

    更新日期:2019-06-07
  • Chiral Plasmonic Nanostructures Enabled by Bottom-Up Approaches
    Annu. Rev. Phys. Chem. (IF 10.638) Pub Date : 2019-06-07
    Maximilian J. Urban, Chenqi Shen, Xiang-Tian Kong, Chenggan Zhu, Alexander O. Govorov, Qiangbin Wang, Mario Hentschel, Na Liu

    We present a comprehensive review of recent developments in the field of chiral plasmonics. Significant advances have been made recently in understanding the working principles of chiral plasmonic structures. With advances in micro- and nanofabrication techniques, a variety of chiral plasmonic nanostructures have been experimentally realized; these tailored chiroptical properties vastly outperform

    更新日期:2019-06-07
  • Interferometric Scattering Microscopy
    Annu. Rev. Phys. Chem. (IF 10.638) Pub Date : 2019-06-07
    Gavin Young, Philipp Kukura

    Interferometric scattering microscopy (iSCAT) is an extremely sensitive imaging method based on the efficient detection of light scattered by nanoscopic objects. The ability to, at least in principle, maintain high imaging contrast independent of the exposure time or the scattering cross section of the object allows for unique applications in single-particle tracking, label-free imaging of nanoscopic

    更新日期:2019-06-07
  • Triplet-Pair States in Organic Semiconductors
    Annu. Rev. Phys. Chem. (IF 10.638) Pub Date : 2019-06-07
    Andrew J. Musser, Jenny Clark

    Entanglement of states is one of the most surprising and counterintuitive consequences of quantum mechanics, with potent applications in cryptography and computing. In organic semiconductor materials, one particularly significant manifestation is the spin-entangled triplet-pair state, which consists of a pair of localized triplet excitons coupled into an overall spin-0, -1, or -2 configuration. The

    更新日期:2019-06-07
  • Optical and Physical Probing of Thermal Processes in Semiconductor and Plasmonic Nanocrystals
    Annu. Rev. Phys. Chem. (IF 10.638) Pub Date : 2019-06-07
    Benjamin T. Diroll, Matthew S. Kirschner, Peijun Guo, Richard D. Schaller

    This article reviews thermal properties of semiconductor and emergent plasmonic nanomaterials, focusing on mechanisms through which hot carriers and phonons are produced and dissipated as well as the related impacts on optoelectronic properties. Elevated equilibrium temperatures, of particular relevance for implementation of nanomaterials in devices, affect absorptive and radiative transitions as well

    更新日期:2019-06-07
  • Addressing the Challenge of Molecular Change: An Interim Report
    Annu. Rev. Phys. Chem. (IF 10.638) Pub Date : 2018-04-20
    Raphael D. Levine

    Invited by the editorial committee of the Annual Review of Physical Chemistry to “contribute my autobiography,” I present it here, as I understand the term. It is about my parents, my mentors, my coworkers, and my friends in learning and the scientific problems that we tried to address. Courtesy of the editorial assistance of Annual Reviews, some of the science is in the figure captions and sidebars

    更新日期:2018-04-20
  • Biomimetic Structural Materials: Inspiration from Design and Assembly
    Annu. Rev. Phys. Chem. (IF 10.638) Pub Date : 2018-04-20
    Nicholas A. Yaraghi, David Kisailus

    Nature assembles weak organic and inorganic constituents into sophisticated hierarchical structures, forming structural composites that demonstrate impressive combinations of strength and toughness. Two such composites are the nacre structure forming the inner layer of many mollusk shells, whose brick-and-mortar architecture has been the gold standard for biomimetic composites, and the cuticle forming

    更新日期:2018-04-20
  • An Active Approach to Colloidal Self-Assembly
    Annu. Rev. Phys. Chem. (IF 10.638) Pub Date : 2018-04-20
    Stewart A. Mallory, Chantal Valeriani, Angelo Cacciuto

    In this review, we discuss recent advances in the self-assembly of self-propelled colloidal particles and highlight some of the most exciting results in this field, with a specific focus on dry active matter. We explore this phenomenology through the lens of the complexity of the colloidal building blocks. We begin by considering the behavior of isotropic spherical particles. We then discuss the case

    更新日期:2018-04-20
  • Excitons in Single-Walled Carbon Nanotubes and Their Dynamics
    Annu. Rev. Phys. Chem. (IF 10.638) Pub Date : 2018-04-20
    Amanda R. Amori, Zhentao Hou, Todd D. Krauss

    Understanding exciton dynamics in single-walled carbon nanotubes (SWCNTs) is essential to unlocking the many potential applications of these materials. This review summarizes recent progress in understanding exciton photophysics and, in particular, exciton dynamics in SWCNTs. We outline the basic physical and electronic properties of SWCNTs, as well as bright and dark transitions within the framework

    更新日期:2018-04-20
  • Slow Photoelectron Velocity-Map Imaging of Cryogenically Cooled Anions
    Annu. Rev. Phys. Chem. (IF 10.638) Pub Date : 2018-04-20
    Marissa L. Weichman, Daniel M. Neumark

    Slow photoelectron velocity-map imaging spectroscopy of cryogenically cooled anions (cryo-SEVI) is a powerful technique for elucidating the vibrational and electronic structure of neutral radicals, clusters, and reaction transition states. SEVI is a high-resolution variant of anion photoelectron spectroscopy based on photoelectron imaging that yields spectra with energy resolution as high as 1–2 cm−1

    更新日期:2018-04-20
  • Graph Theory and Ion and Molecular Aggregation in Aqueous Solutions
    Annu. Rev. Phys. Chem. (IF 10.638) Pub Date : 2018-04-20
    Jun-Ho Choi, Hochan Lee, Hyung Ran Choi, Minhaeng Cho

    In molecular and cellular biology, dissolved ions and molecules have decisive effects on chemical and biological reactions, conformational stabilities, and functions of small to large biomolecules. Despite major efforts, the current state of understanding of the effects of specific ions, osmolytes, and bioprotecting sugars on the structure and dynamics of water H-bonding networks and proteins is not

    更新日期:2018-04-20
  • Permutationally Invariant Potential Energy Surfaces
    Annu. Rev. Phys. Chem. (IF 10.638) Pub Date : 2018-04-20
    Chen Qu, Qi Yu, Joel M. Bowman

    Over the past decade, about 50 potential energy surfaces (PESs) for polyatomics with 4–11 atoms and for clusters have been calculated using the permutationally invariant polynomial method. This is a general, mainly linear least-squares method for precise mathematical fitting of tens of thousands of electronic energies for reactive and nonreactive systems. A brief tutorial of the methodology is given

    更新日期:2018-04-20
  • Straightening the Hierarchical Staircase for Basis Set Extrapolations: A Low-Cost Approach to High-Accuracy Computational Chemistry
    Annu. Rev. Phys. Chem. (IF 10.638) Pub Date : 2018-04-20
    António J.C. Varandas

    Because the one-electron basis set limit is difficult to reach in correlated post-Hartree–Fock ab initio calculations, the low-cost route of using methods that extrapolate to the estimated basis set limit attracts immediate interest. The situation is somewhat more satisfactory at the Hartree–Fock level because numerical calculation of the energy is often affordable at nearly converged basis set levels

    更新日期:2018-04-20
  • Connections Between Theory and Experiment for Gold and Silver Nanoclusters
    Annu. Rev. Phys. Chem. (IF 10.638) Pub Date : 2018-04-20
    K.L. Dimuthu M. Weerawardene, Hannu Häkkinen, Christine M. Aikens

    Ligand-stabilized gold and silver nanoparticles are of tremendous current interest in sensing, catalysis, and energy applications. Experimental and theoretical studies have closely interacted to elucidate properties such as the geometric and electronic structures of these fascinating systems. In this review, the interplay between theory and experiment is described; areas such as optical absorption

    更新日期:2018-04-20
  • Characterization of Intermediate Oxidation States in CO2 Activation
    Annu. Rev. Phys. Chem. (IF 10.638) Pub Date : 2018-04-20
    Leah G. Dodson, Michael C. Thompson, J. Mathias Weber

    Redox chemistry during the activation of carbon dioxide involves changing the charge state in a CO2 molecular unit. However, such changes are usually not well described by integer formal charges, and one can think of COO functional units as being in intermediate oxidation states. In this article, we discuss the properties of CO2 and CO2-based functional units in various charge states. Besides covering

    更新日期:2018-04-20
  • Chemical Kinetics for Bridging Molecular Mechanisms and Macroscopic Measurements of Amyloid Fibril Formation
    Annu. Rev. Phys. Chem. (IF 10.638) Pub Date : 2018-04-20
    Thomas C.T. Michaels, Anđela Šarić, Johnny Habchi, Sean Chia, Georg Meisl, Michele Vendruscolo, Christopher M. Dobson, Tuomas P.J. Knowles

    Understanding how normally soluble peptides and proteins aggregate to form amyloid fibrils is central to many areas of modern biomolecular science, ranging from the development of functional biomaterials to the design of rational therapeutic strategies against increasingly prevalent medical conditions such as Alzheimer's and Parkinson's diseases. As such, there is a great need to develop models to

    更新日期:2018-04-20
  • Electronic Transport in Two-Dimensional Materials
    Annu. Rev. Phys. Chem. (IF 10.638) Pub Date : 2018-04-20
    Vinod K. Sangwan, Mark C. Hersam

    Two-dimensional (2D) materials have captured the attention of the scientific community due to the wide range of unique properties at nanometer-scale thicknesses. While significant exploratory research in 2D materials has been achieved, the understanding of 2D electronic transport and carrier dynamics remains in a nascent stage. Furthermore, because prior review articles have provided general overviews

    更新日期:2018-04-20
  • Enhancing Analytical Separations Using Super-Resolution Microscopy
    Annu. Rev. Phys. Chem. (IF 10.638) Pub Date : 2018-04-20
    Nicholas A. Moringo, Hao Shen, Logan D.C. Bishop, Wenxiao Wang, Christy F. Landes

    Super-resolution microscopy is becoming an invaluable tool to investigate structure and dynamics driving protein interactions at interfaces. In this review, we highlight the applications of super-resolution microscopy for quantifying the physics and chemistry that occur between target proteins and stationary-phase supports during chromatographic separations. Our discussion concentrates on the newfound

    更新日期:2018-04-20
  • Computational Design of Clusters for Catalysis
    Annu. Rev. Phys. Chem. (IF 10.638) Pub Date : 2018-04-20
    Elisa Jimenez-Izal, Anastassia N. Alexandrova

    When small clusters are studied in chemical physics or physical chemistry, one perhaps thinks of the fundamental aspects of cluster electronic structure, or precision spectroscopy in ultracold molecular beams. However, small clusters are also of interest in catalysis, where the cold ground state or an isolated cluster may not even be the right starting point. Instead, the big question is: What happens

    更新日期:2018-04-20
  • Exploring Energy Landscapes
    Annu. Rev. Phys. Chem. (IF 10.638) Pub Date : 2018-04-20
    David J. Wales

    Recent advances in the potential energy landscapes approach are highlighted, including both theoretical and computational contributions. Treating the high dimensionality of molecular and condensed matter systems of contemporary interest is important for understanding how emergent properties are encoded in the landscape and for calculating these properties while faithfully representing barriers between

    更新日期:2018-04-20
  • Dynamics at Conical Intersections
    Annu. Rev. Phys. Chem. (IF 10.638) Pub Date : 2018-04-20
    Michael S. Schuurman, Albert Stolow

    The nonadiabatic coupling of electronic and vibrational degrees of freedom is the defining feature of electronically excited states of polyatomic molecules. Once considered a theoretical curiosity, conical intersections (CIs) are now generally accepted as being the dominant source of coupled charge and vibrational energy flow in molecular excited states. Passage through CIs leads to the conversion

    更新日期:2018-04-20
  • Elementary Chemical Reactions in Surface Photocatalysis
    Annu. Rev. Phys. Chem. (IF 10.638) Pub Date : 2018-04-20
    Qing Guo, Chuanyao Zhou, Zhibo Ma, Zefeng Ren, Hongjun Fan, Xueming Yang

    Photocatalytic hydrogen evolution and organic degradation on oxide materials have been extensively investigated in the last two decades. Great efforts have been dedicated to the study of photocatalytic reaction mechanisms of a variety of molecules on TiO2 surfaces by using surface science methods under ultra-high vacuum (UHV) conditions, providing fundamental understanding of surface chemical reactions

    更新日期:2018-04-20
  • Computational Photophysics in the Presence of an Environment
    Annu. Rev. Phys. Chem. (IF 10.638) Pub Date : 2018-04-20
    Juan J. Nogueira, Leticia González

    Most processes triggered by ultraviolet (UV) or visible (vis) light in nature take place in complex biological environments. The first step in these photophysical events is the excitation of the absorbing system or chromophore to an electronically excited state. Such an excitation can be monitored by the UV-vis absorption spectrum. A precise calculation of the UV-vis spectrum of a chromophore embedded

    更新日期:2018-04-20
  • Sensing Chirality with Rotational Spectroscopy
    Annu. Rev. Phys. Chem. (IF 10.638) Pub Date : 2018-04-20
    Sérgio R. Domingos, Cristóbal Pérez, Melanie Schnell

    Chiroptical spectroscopy techniques for the differentiation of enantiomers in the condensed phase are based on an established paradigm that relies on symmetry breaking using circularly polarized light. We review a novel approach for the study of chiral molecules in the gas phase using broadband rotational spectroscopy, namely microwave three-wave mixing, which is a coherent, nonlinear, and resonant

    更新日期:2018-04-20
  • Membrane-Mediated Cooperativity of Proteins
    Annu. Rev. Phys. Chem. (IF 10.638) Pub Date : 2018-04-20
    Thomas R. Weikl

    Besides direct protein–protein interactions, indirect interactions mediated by membranes play an important role for the assembly and cooperative function of proteins in membrane shaping and adhesion. The intricate shapes of biological membranes are generated by proteins that locally induce membrane curvature. Indirect curvature-mediated interactions between these proteins arise because the proteins

    更新日期:2018-04-20
  • The Importance of Being Inconsistent
    Annu. Rev. Phys. Chem. (IF 10.638) Pub Date : 2017-05-02
    Adam Wasserman, Jonathan Nafziger, Kaili Jiang, Min-Cheol Kim, Eunji Sim, Kieron Burke

    We review the role of self-consistency in density functional theory (DFT). We apply a recent analysis to both Kohn–Sham and orbital-free DFT, as well as to partition DFT, which generalizes all aspects of standard DFT. In each case, the analysis distinguishes between errors in approximate functionals versus errors in the self-consistent density. This yields insights into the origins of many errors in

    更新日期:2017-05-02
  • Extending Quantum Chemistry of Bound States to Electronic Resonances
    Annu. Rev. Phys. Chem. (IF 10.638) Pub Date : 2017-05-02
    Thomas-C. Jagau, Ksenia B. Bravaya, Anna I. Krylov

    Electronic resonances are metastable states with finite lifetime embedded in the ionization or detachment continuum. They are ubiquitous in chemistry, physics, and biology. Resonances play a central role in processes as diverse as DNA radiolysis, plasmonic catalysis, and attosecond spectroscopy. This review describes novel equation-of-motion coupled-cluster (EOM-CC) methods designed to treat resonances

    更新日期:2017-05-02
  • Roaming: A Phase Space Perspective
    Annu. Rev. Phys. Chem. (IF 10.638) Pub Date : 2017-05-02
    Frédéric A.L. Mauguière, Peter Collins, Zeb C. Kramer, Barry K. Carpenter, Gregory S. Ezra, Stavros C. Farantos, Stephen Wiggins

    In this review we discuss the recently described roaming mechanism for chemical reactions from the point of view of nonlinear dynamical systems in phase space. The recognition of the roaming phenomenon shows the need for further developments in our fundamental understanding of basic reaction dynamics, as is made clear by considering some questions that cut across most studies of roaming: Is the dynamics

    更新日期:2017-05-02
  • Ultrafast X-Ray Crystallography and Liquidography
    Annu. Rev. Phys. Chem. (IF 10.638) Pub Date : 2017-05-02
    Hosung Ki, Key Young Oang, Jeongho Kim, Hyotcherl Ihee

    Time-resolved X-ray diffraction provides direct information on three-dimensional structures of reacting molecules and thus can be used to elucidate structural dynamics of chemical and biological reactions. In this review, we discuss time-resolved X-ray diffraction on small molecules and proteins with particular emphasis on its application to crystalline (crystallography) and liquid-solution (liquidography)

    更新日期:2017-05-02
  • The Hydrated Electron
    Annu. Rev. Phys. Chem. (IF 10.638) Pub Date : 2017-05-02
    John M. Herbert, Marc P. Coons

    Existence of a hydrated electron as a byproduct of water radiolysis was established more than 50 years ago, yet this species continues to attract significant attention due to its role in radiation chemistry, including DNA damage, and because questions persist regarding its detailed structure. This work provides an overview of what is known in regards to the structure and spectroscopy of the hydrated

    更新日期:2017-05-02
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