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Annual Review of Physical Chemistry

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https://www.readbyqxmd.com/read/29677468/exploring-energy-landscapes
#1
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 different morphologies. The pathways characterized in full dimensionality, which are used to construct kinetic transition networks, may prove useful in guiding such calculations...
April 20, 2018: Annual Review of Physical Chemistry
https://www.readbyqxmd.com/read/29677467/vibrational-and-nonadiabatic-coherence-in-2d-electronic-spectroscopy-the-jahn-teller-effect-and-energy-transfer
#2
David M Jonas
Femtosecond two-dimensional (2D) Fourier transform spectroscopy generates and probes several types of coherence that characterize the couplings between vibrational and electronic motions. These couplings have been studied in molecules with Jahn-Teller conical intersections, pseudo-Jahn-Teller funnels, dimers, molecular aggregates, photosynthetic light harvesting complexes, and photosynthetic reaction centers. All have closely related Hamiltonians and at least two types of vibrations, including one that is decoupled from the electronic dynamics and one that is nonadiabatically coupled...
April 20, 2018: Annual Review of Physical Chemistry
https://www.readbyqxmd.com/read/29677466/measuring-electric-fields-in-biological-matter-using-the-vibrational-stark-effect-of-nitrile-probes
#3
REVIEW
Joshua D Slocum, Lauren J Webb
Measurement of the electrostatic interactions that give rise to biological functions has been a longstanding challenge in biophysics. Advances in spectroscopic techniques over the past two decades have allowed for the direct measurement of electric fields in a wide variety of biological molecules and systems via the vibrational Stark effect (VSE). The frequency of the nitrile stretching oscillation has received much attention as an electric field reporter because of its sensitivity to electric fields and its occurrence in a relatively transparent region of the infrared spectrum...
April 20, 2018: Annual Review of Physical Chemistry
https://www.readbyqxmd.com/read/29490209/elementary-chemical-reactions-in-surface-photocatalysis
#4
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 in photocatalysis. In this review, we summarize the recent progress in the study of photocatalysis of several important species (water, methanol, and aldehydes) on different TiO2 surfaces...
April 20, 2018: Annual Review of Physical Chemistry
https://www.readbyqxmd.com/read/29490208/characterization-of-intermediate-oxidation-states-in-co-2-activation
#5
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 isolated CO2 and its ions, we describe the CO2 -based ionic species formate, oxalate, and carbonate. Finally, we provide an overview of CO2 -based functional groups and ligands in clusters and metal-organic complexes...
April 20, 2018: Annual Review of Physical Chemistry
https://www.readbyqxmd.com/read/29490207/addressing-the-challenge-of-molecular-change-an-interim-report
#6
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. I am by no means done: I am currently trying to fuse the quantitative rigor of physical chemistry with systems biology while also dealing with a post-Born-Oppenheimer regime in electronic dynamics and am attempting to instruct molecules to perform advanced logic...
April 20, 2018: Annual Review of Physical Chemistry
https://www.readbyqxmd.com/read/29490206/sensing-chirality-with-rotational-spectroscopy
#7
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 process. This technique can be used to generate a coherent molecular rotational signal that can be detected in a manner similar to that in conventional Fourier transform microwave spectroscopy...
April 20, 2018: Annual Review of Physical Chemistry
https://www.readbyqxmd.com/read/29490205/enhancing-analytical-separations-using-super-resolution-microscopy
#8
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 ability of super-resolved single-protein spectroscopy to inform theoretical parameters via quantification of adsorption-desorption dynamics, protein unfolding, and nanoconfined transport...
April 20, 2018: Annual Review of Physical Chemistry
https://www.readbyqxmd.com/read/29490204/computational-design-of-clusters-for-catalysis
#9
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 to cluster-based catalysts under real conditions of catalysis, such as high temperature and coverage with reagents? Myriads of metastable cluster states become accessible, the entire system is dynamic, and catalysis may be driven by rare sites present only under those conditions...
April 20, 2018: Annual Review of Physical Chemistry
https://www.readbyqxmd.com/read/29490203/membrane-mediated-cooperativity-of-proteins
#10
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 jointly affect the bending energy of the membranes. These curvature-mediated interactions are attractive for crescent-shaped proteins and are a driving force in the assembly of the proteins during membrane tubulation...
April 20, 2018: Annual Review of Physical Chemistry
https://www.readbyqxmd.com/read/29490202/connections-between-theory-and-experiment-for-gold-and-silver-nanoclusters
#11
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 and doping, where the theory-experiment connections are well established, are discussed in detail; and the current status of these connections in newer fields of study, such as luminescence, transient absorption, and the effects of solvent and the surrounding environment, are highlighted...
April 20, 2018: Annual Review of Physical Chemistry
https://www.readbyqxmd.com/read/29490201/computational-photophysics-in-the-presence-of-an-environment
#12
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 in an environment is a challenging task that requires the consideration of several ingredients, besides an accurate electronic-structure method for the excited states...
April 20, 2018: Annual Review of Physical Chemistry
https://www.readbyqxmd.com/read/29490200/chemical-kinetics-for-bridging-molecular-mechanisms-and-macroscopic-measurements-of-amyloid-fibril-formation
#13
REVIEW
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 mechanistically describe how amyloid fibrils are formed from precursor peptides and proteins. Here we review and discuss how ideas and concepts from chemical reaction kinetics can help to achieve this objective...
April 20, 2018: Annual Review of Physical Chemistry
https://www.readbyqxmd.com/read/29490199/dynamics-at-conical-intersections
#14
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 of electronic to vibrational energy, which drives the ensuing photochemistry, isomerization being a canonical example...
April 20, 2018: Annual Review of Physical Chemistry
https://www.readbyqxmd.com/read/29463170/electronic-transport-in-two-dimensional-materials
#15
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 of 2D materials or specifically focused on charge transport in graphene, here we instead highlight charge transport mechanisms in post-graphene 2D materials, with particular emphasis on transition metal dichalcogenides and black phosphorus...
April 20, 2018: Annual Review of Physical Chemistry
https://www.readbyqxmd.com/read/29401039/graph-theory-and-ion-and-molecular-aggregation-in-aqueous-solutions
#16
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 yet satisfactory. Recently, to gain deeper insight into this subject, we studied various aggregation processes of ions and molecules in high-concentration salt, osmolyte, and sugar solutions with time-resolved vibrational spectroscopy and molecular dynamics simulation methods...
April 20, 2018: Annual Review of Physical Chemistry
https://www.readbyqxmd.com/read/29401038/permutationally-invariant-potential-energy-surfaces
#17
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, including several recent improvements. Recent applications to the formic acid dimer (the current record holder in size for a reactive system), the H2 -H2 O complex, and four protonated water clusters [H+ (H2 O)n=2,3,4,6 ] are given...
April 20, 2018: Annual Review of Physical Chemistry
https://www.readbyqxmd.com/read/29401037/excitons-in-single-walled-carbon-nanotubes-and-their-dynamics
#18
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 of a strongly bound one-dimensional excitonic model. We discuss the many facets of ultrafast carrier dynamics in SWCNTs, including both single-exciton states (bright and dark) and multiple-exciton states...
April 20, 2018: Annual Review of Physical Chemistry
https://www.readbyqxmd.com/read/29401036/slow-photoelectron-velocity-map-imaging-of-cryogenically-cooled-anions
#19
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 . The preparation of cryogenically cold anions largely eliminates hot bands and dramatically narrows the rotational envelopes of spectral features, enabling the acquisition of well-resolved photoelectron spectra for complex and spectroscopically challenging species...
April 20, 2018: Annual Review of Physical Chemistry
https://www.readbyqxmd.com/read/29394151/straightening-the-hierarchical-staircase-for-basis-set-extrapolations-a-low-cost-approach-to-high-accuracy-computational-chemistry
#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. Still, extrapolation schemes for the Hartree-Fock energy are addressed here, although the focus is on the more slowly convergent and computationally demanding correlation energy...
April 20, 2018: Annual Review of Physical Chemistry
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