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Annual Review of Physical Chemistry

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https://www.readbyqxmd.com/read/28375689/roaming-a-phase-space-perspective
#1
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 statistical? Can transition state theory be applied to estimate roaming reaction rates? What role do saddle points on the potential energy surface play in explaining the behavior of roaming trajectories? How do we construct a dividing surface that is appropriate for describing the transformation from reactants to products for roaming trajectories? How should we define the roaming region? We show that the phase-space perspective on reaction dynamics provides the setting in which these questions can be properly framed and answered...
March 31, 2017: Annual Review of Physical Chemistry
https://www.readbyqxmd.com/read/28375692/the-hydrated-electron
#2
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 electron, both in liquid water and in clusters (HO)(-)N, the latter of which provide model systems for how water networks accommodate an excess electron...
March 27, 2017: Annual Review of Physical Chemistry
https://www.readbyqxmd.com/read/28375691/from-50-years-ago-the-birth-of-moden-liquid-state-science
#3
David Chandler
The story told in this autobiographical perspective begins 50 years ago, at the 1967 Gordon Research Conference on the Physics and Chemistry of Liquids. It traces developments in liquid-state science from that time, including contributions from the author, and especially in the study of liquid water. It emphasizes the importance of fluctuations and the challenges of far-from-equilibrium phenomena. Expected final online publication date for the Annual Review of Physical Chemistry Volume 68 is April 20, 2017...
March 27, 2017: Annual Review of Physical Chemistry
https://www.readbyqxmd.com/read/28375690/ultrafast-x-ray-crystallography-and-liquidography
#4
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) samples. Time-resolved X-ray diffraction has been used to study picosecond and slower dynamics at synchrotrons and can now access even femtosecond dynamics with the recent arrival of X-ray free-electron lasers...
March 27, 2017: Annual Review of Physical Chemistry
https://www.readbyqxmd.com/read/28301757/random-phase-approximation-methods
#5
Guo P Chen, Vamsee K Voora, Matthew M Agee, Sreeganesh Balasubramani, Filipp Furche
Random-phase approximation (RPA) methods are rapidly emerging as costeffective validation tools for semilocal density functional computations. We present the theoretical background of RPA in an intuitive rather than formal fashion, focusing on the physical picture of screening and simple diagrammatic analysis. A new decomposition of the RPA correlation energy into plasmonic modes leads to an appealing visualization of electron correlation in terms of charge density fluctuations. Recent developments in the areas of beyond-RPA methods, RPA correlation potentials, and efficient algorithms for RPA energy and property calculations are reviewed...
March 16, 2017: Annual Review of Physical Chemistry
https://www.readbyqxmd.com/read/28301756/hot-charge-carrier-transmission-from-plasmonic-nanostructures
#6
Phillip Christopher, Martin Moskovits
Surface plasmons have recently been harnessed to carry out processes such as photovoltaic current generation, redox photochemistry, photocatalysis, and photodetection, all of which are enabled by separating energetic (hot) electrons and holes-processes that, previously, were the domain of semiconductor junctions. Currently, the power conversion efficiencies of systems using plasmon excitation are low. However, the very large electron/hole per photon quantum efficiencies observed for plasmonic devices fan the hope of future improvements through a deeper understanding of the processes involved and through better device engineering, especially of critical interfaces such as those between metallic and semiconducting nanophases (or adsorbed molecules)...
March 16, 2017: Annual Review of Physical Chemistry
https://www.readbyqxmd.com/read/28301755/computational-analysis-of-vibrational-sum-frequency-generation-spectroscopy
#7
Tatsuya Ishiyama, Akihiro Morita
Vibrational sum frequency generation (VSFG) spectroscopy is a widely used probe of interfaces and, having ideal surface sensitivity and selectivity, is particularly powerful when applied to wet and soft interfaces. Although VSFG spectroscopy can sensitively detect molecular details of interfaces, interpretation of observed spectra has, until recently, been challenging and often ambiguous. The situation has been greatly improved by remarkable advances in computational VSFG analysis on the basis of molecular modeling and molecular dynamics simulation...
March 16, 2017: Annual Review of Physical Chemistry
https://www.readbyqxmd.com/read/28301761/reaction-mechanisms-on-multiwell-potential-energy-surfaces-in-combustion-and-atmospheric-chemistry
#8
David L Osborn
Chemical reactions occurring on a potential energy surface with multiple wells are ubiquitous in low-temperature combustion and in the oxidation of volatile organic compounds in Earth's atmosphere. The rich variety of structural isomerizations that compete with collisional stabilization makes characterizing such complex-forming reactions challenging. This review describes recent experimental and theoretical advances that deliver increasingly complete views of their reaction mechanisms. New methods for creating reactive intermediates coupled with multiplexed measurements provide many experimental observables simultaneously...
March 15, 2017: Annual Review of Physical Chemistry
https://www.readbyqxmd.com/read/28301760/metal-free-motifs-for-solar-fuel-applications
#9
Stefan Ilic, Marija R Zoric, Usha Pandey Kadel, Yunjing Huang, Ksenija D Glusac
Metal-free motifs, such as graphitic carbon nitride, conjugated polymers, and doped nanostructures, are emerging as a new class of Earth-abundant materials for solar fuel devices. Although these metal-free structures show great potential, detailed mechanistic understanding of their performance remains limited. Here, we review important experimental and theoretical findings relevant to the role of metal-free motifs as either photoelectrodes or electrocatalysts. First, the light-harvesting characteristics of metal-free photoelectrodes (band energetics, exciton binding energies, charge carrier mobilities and lifetimes) are discussed and contrasted with those in traditional inorganic semiconductors (such as Si)...
March 15, 2017: Annual Review of Physical Chemistry
https://www.readbyqxmd.com/read/28301759/ice-surfaces
#10
Mary Jane Shultz
Ice is a fundamental solid with important environmental, biological, geological, and extraterrestrial impact. The stable form of ice at atmospheric pressure is hexagonal ice, Ih Despite its prevalence, Ih remains an enigmatic solid, in part due to challenges in preparing samples for fundamental studies. Surfaces of ice present even greater challenges. Recently developed methods for preparation of large single-crystal samples make it possible to reproducibly prepare any chosen face to address numerous fundamental questions...
March 15, 2017: Annual Review of Physical Chemistry
https://www.readbyqxmd.com/read/28301758/phospholipid-bilayers-stability-and-encapsulation-of-nanoparticles
#11
Elnaz Alipour, Duncan Halverson, Samantha McWhirter, Gilbert C Walker
Nanoparticles are widely studied for their potential medical uses in diagnostics and therapeutics. The interface between a nanoparticle and its target has been a focus of research, both to guide the nanoparticle and to prevent it from deactivating. Given nature's frequent use of phospholipid vesicles as carriers, much attention has been paid to phospholipids as a vehicle for drug delivery. The physical chemistry of bilayer formation and nanoparticle encapsulation is complex, touching on fundamental properties of hydrophobicity...
March 15, 2017: Annual Review of Physical Chemistry
https://www.readbyqxmd.com/read/28226221/development-of-new-density-functional-approximations
#12
Neil Qiang Su, Xin Xu
Kohn-Sham density functional theory has become the leading electronic structure method for atoms, molecules, and extended systems. It is in principle exact, but any practical application must rely on density functional approximations (DFAs) for the exchange-correlation energy. Here we emphasize four aspects of the subject: (a) philosophies and strategies for developing DFAs; (b) classification of DFAs; (c) major sources of error in existing DFAs; and (d) some recent developments and future directions. Expected final online publication date for the Annual Review of Physical Chemistry Volume 68 is April 20, 2017...
February 22, 2017: Annual Review of Physical Chemistry
https://www.readbyqxmd.com/read/28226220/water-oxidation-mechanisms-of-metal-oxide-catalysts-by-vibrational-spectroscopy-of-transient-intermediates
#13
Miao Zhang, Heinz Frei
Water oxidation is an essential reaction of an artificial photosystem for solar fuel generation because it provides electrons needed to reduce carbon dioxide or protons to a fuel. Earth-abundant metal oxides are among the most attractive catalytic materials for this reaction because of their robustness and scalability, but their efficiency poses a challenge. Knowledge of catalytic surface intermediates gained by vibrational spectroscopy under reaction conditions plays a key role in uncovering kinetic bottlenecks and provides a basis for catalyst design improvements...
February 22, 2017: Annual Review of Physical Chemistry
https://www.readbyqxmd.com/read/28226222/computer-simulations-of-intrinsically-disordered-proteins
#14
Song-Ho Chong, Prathit Chatterjee, Sihyun Ham
The investigation of intrinsically disordered proteins (IDPs) is a new frontier in structural and molecular biology that requires a new paradigm to connect structural disorder to function. Molecular dynamics simulations and statistical thermodynamics potentially offer ideal tools for atomic-level characterizations and thermodynamic descriptions of this fascinating class of proteins that will complement experimental studies. However, IDPs display sensitivity to inaccuracies in the underlying molecular mechanics force fields...
February 6, 2017: Annual Review of Physical Chemistry
https://www.readbyqxmd.com/read/28226223/progress-toward-a-molecular-mechanism-of-water-oxidation-in-photosystem-ii
#15
David J Vinyard, Gary W Brudvig
The active site of photosynthetic water oxidation is the oxygen-evolving complex (OEC) in the photosystem II (PSII) reaction center. The OEC is a Mn4CaO5 cluster embedded in the PSII protein matrix, and it cycles through redox intermediates known as Si states (i = 0-4). Significant progress has been made in understanding the inorganic and physical chemistry of states S0-S3 through experiment and theory. The chemical steps from S3 to S0 are more poorly understood, however, because the identity of the substrate water molecules and the mechanism of O-O bond formation are not well established...
February 2, 2017: Annual Review of Physical Chemistry
https://www.readbyqxmd.com/read/28142312/coherent-light-sources-at-the-nanoscale
#16
Ankun Yang, Danqing Wang, Weijia Wang, Teri W Odom
This review focuses on coherent light sources at the nanoscale, and specifically on lasers exploiting plasmonic cavities that can beat the diffraction limit of light. Conventional lasers exhibit coherent, intense, and directional emission with cavity sizes much larger than their operating wavelength. Plasmon lasers show ultrasmall mode confinement, support strong light-matter interactions, and represent a class of devices with extremely small sizes. We discuss the differences between plasmon lasers and traditional ones, and we highlight advances in directionality and tunability through innovative cavity designs and new materials...
January 30, 2017: Annual Review of Physical Chemistry
https://www.readbyqxmd.com/read/28142311/molecular-photofragmentation-dynamics-in-the-gas-and-condensed-phases
#17
Michael N R Ashfold, Daniel Murdock, Thomas A A Oliver
Exciting a molecule with an ultraviolet photon often leads to bond fission, but the final outcome of the bond cleavage is typically both molecule and phase dependent. The photodissociation of an isolated gas-phase molecule can be viewed as a closed system: Energy and momentum are conserved, and the fragmentation is irreversible. The same is not true in a solutionphase photodissociation process. Solvent interactions may dissipate some of the photoexcitation energy prior to bond fission and will dissipate any excess energy partitioned into the dissociation products...
January 30, 2017: Annual Review of Physical Chemistry
https://www.readbyqxmd.com/read/28142313/quantum-state-resolved-studies-of-chemisorption-reactions
#18
Helen Chadwick, Rainer D Beck
Chemical reactions at the gas-surface interface are ubiquitous in the chemical industry as well as in nature. Investigating these processes at a microscopic, quantum state-resolved level helps develop a predictive understanding of this important class of reactions. In this review, we present an overview of the field of quantum state-resolved gas-surface reactivity measurements that explore the role of the initial quantum state on the dissociative chemisorption of a gas-phase reactant incident on a solid surface...
January 11, 2017: Annual Review of Physical Chemistry
https://www.readbyqxmd.com/read/27215823/liquid-cell-transmission-electron-microscopy
#19
Hong-Gang Liao, Haimei Zheng
Liquid cell transmission electron microscopy (TEM) has attracted significant interest in recent years. With nanofabricated liquid cells, it has been possible to image through liquids using TEM with subnanometer resolution, and many previously unseen materials dynamics have been revealed. Liquid cell TEM has been applied to many areas of research, ranging from chemistry to physics, materials science, and biology. So far, topics of study include nanoparticle growth and assembly, electrochemical deposition and lithiation for batteries, tracking and manipulation of nanoparticles, catalysis, and imaging of biological materials...
May 27, 2016: Annual Review of Physical Chemistry
https://www.readbyqxmd.com/read/27215822/fundamental-properties-of-one-dimensional-zinc-oxide-nanomaterials-and-implementations-in-various-detection-modes-of-enhanced-biosensing
#20
Jong-In Hahm
Recent bioapplications of one-dimensional (1D) zinc oxide (ZnO) nanomaterials, despite the short development period, have shown promising signs as new sensors and assay platforms offering exquisite biomolecular sensitivity and selectivity. The incorporation of 1D ZnO nanomaterials has proven beneficial to various modes of biodetection owing to their inherent properties. The more widely explored electrochemical and electrical approaches tend to capitalize on the reduced physical dimensionality, yielding a high surface-to-volume ratio, as well as on the electrical properties of ZnO...
May 27, 2016: Annual Review of Physical Chemistry
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