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313 Aktuelle Fachpublikationen in Annual Review of Physical Chemistry

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Hot Charge Carrier Transmission from Plasmonic Nanostructures

02.05.2017 | Phillip Christopher; Martin Moskovits, Annual Review of Physical Chemistry, 2017

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 ...

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Coherent Light Sources at the Nanoscale

02.05.2017 | Ankun Yang; Danqing Wang; Weijia Wang; Teri W. Odom, Annual Review of Physical Chemistry, 2017

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 ...

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Calculating Natural Optical Activity of Molecules from First Principles

02.05.2017 | Monika Srebro-Hooper; Jochen Autschbach, Annual Review of Physical Chemistry, 2017

Computations of natural optical activity (OA) from first principles (ab initio) have become indispensable in chiroptical studies of molecular systems. Calculations are used to assign absolute configurations and to analyze chiroptical data, providing a basis for understanding their origin as well ...

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Ion–Molecule Reaction Dynamics

02.05.2017 | Jennifer Meyer; Roland Wester, Annual Review of Physical Chemistry, 2017

We review the recent advances in the investigation of the dynamics of ion–molecule reactions. During the past decade, the combination of single-collision experiments in crossed ion and neutral beams with the velocity map ion imaging detection technique has enabled a wealth of studies on ...

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Computer Simulations of Intrinsically Disordered Proteins

02.05.2017 | Song-Ho Chong; Prathit Chatterjee; Sihyun Ham, Annual Review of Physical Chemistry, 2017

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 ...

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Random-Phase Approximation Methods

02.05.2017 | Guo P. Chen; Vamsee K. Voora; Matthew M. Agee; Sree Ganesh Balasubramani; Filipp Furche, Annual Review of Physical Chemistry, 2017

Random-phase approximation (RPA) methods are rapidly emerging as cost-effective 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 ...

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Criegee Intermediates: What Direct Production and Detection Can Teach Us About Reactions of Carbonyl Oxides

02.05.2017 | Craig A. Taatjes, Annual Review of Physical Chemistry, 2017

The carbonyl oxide intermediates in the ozonolysis of alkenes, often known as Criegee intermediates, are potentially important reactants in Earth's atmosphere. For decades, careful analysis of ozonolysis systems was employed to derive an understanding of the formation and reactions of these ...

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Reaction Mechanisms on Multiwell Potential Energy Surfaces in Combustion (and Atmospheric) Chemistry

02.05.2017 | David L. Osborn, Annual Review of Physical Chemistry, 2017

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 ...

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QM/MM Geometry Optimization on Extensive Free-Energy Surfaces for Examination of Enzymatic Reactions and Design of Novel Functional Properties of Proteins

02.05.2017 | Shigehiko Hayashi; Yoshihiro Uchida; Taisuke Hasegawa; Masahiro Higashi; Takahiro Kosugi; Motoshi Kamiya, Annual Review of Physical Chemistry, 2017

Many remarkable molecular functions of proteins use their characteristic global and slow conformational dynamics through coupling of local chemical states in reaction centers with global conformational changes of proteins. To theoretically examine the functional processes of proteins in atomic ...

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Progress Toward a Molecular Mechanism of Water Oxidation in Photosystem II

02.05.2017 | David J. Vinyard; Gary W. Brudvig, Annual Review of Physical Chemistry, 2017

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 ...

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