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Correction Int. Rev. Phys. Chem. (IF 4.5) Pub Date : 2021-01-15
(2021). Correction. International Reviews in Physical Chemistry: Vol. 40, No. 1, pp. 155-161.
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Time delay in atomic and molecular collisions and photoionisation/photodetachment Int. Rev. Phys. Chem. (IF 4.5) Pub Date : 2020-11-30 P. C. Deshmukh; Sourav Banerjee
It is remarkable that time delay is an experimentally measurable quantity, but time itself is not. Time delay in quantum collisions and in photoionisation/photodetachment of atomic and molecular systems is reviewed in this paper. Wigner–Eisenbud formalism of time delay in quantum collision of a wavepacket with a target is discussed. Its equivalence with Smith's formalism of time delay, based on an
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Halogen-related photodissociation in atmosphere: characterisation of atomic halogen, molecular halogen, and hydrogen halide Int. Rev. Phys. Chem. (IF 4.5) Pub Date : 2020-10-09 King-Chuen Lin; Balaganesh Muthiah; Hsiu-Pu Chang; Toshio Kasai; Yuan-Pin Chang
Atomic halogen elimination from halogen-related compounds plays a vital role in the depletion of the ozone layer and is well investigated. However, the probabilities for elimination of molecular halogens and hydrogen halides are rarely scrutinised. We develop distinct method for the investigation of each kind of fragment. Velocity-mapping ion-imaging was employed to study the atomic halogen elimination
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Paramagnetic chemical exchange saturation transfer agents and their perspectives for application in magnetic resonance imaging Int. Rev. Phys. Chem. (IF 4.5) Pub Date : 2020-10-15 Aurora Rodríguez-Rodríguez; Moritz Zaiss; David Esteban-Gómez; Goran Angelovski; Carlos Platas-Iglesias
Magnetic resonance imaging (MRI) has emerged as very important tool in biomedical research and is an essential diagnostic method in clinical radiology today. Lately, chemical exchange saturation transfer (CEST) has become a very attractive alternative to the classical MRI methodologies. CEST uses a unique operating mechanism to generate contrast and possesses great potential for functional imaging
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Coherent state based solutions of the time-dependent Schrödinger equation: hierarchy of approximations to the variational principle Int. Rev. Phys. Chem. (IF 4.5) Pub Date : 2020-10-21 Michael Werther; Sreeja Loho Choudhury; Frank Großmann
In this review, we give a comprehensive comparison of the most widely used coherent state (CS) based methods to solve the time-dependent Schrödinger equation (TDSE). Starting from the fully variational coherent states (VCS) method, after a first approximation, the coupled coherent states (CCS) method can be derived, whereas an additional approximation leads to the semiclassical Herman–Kluk (HK) method
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Fundamentals of ion mobility in the free molecular regime. Interlacing the past, present and future of ion mobility calculations Int. Rev. Phys. Chem. (IF 4.5) Pub Date : 2020-10-19 Carlos Larriba-Andaluz; James S. Prell
While existing ion mobility calculators are capable of feats as impressive as calculating collision cross sections (CCS) within a few per cent and within a very reasonable time, the simplifications assumed in their estimations precludes them from being more precise, potentially overreaching with respect to the interpretation of existing calculations. With ion mobility instrumentation progressively
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Rydberg-to-valence evolution in excited state molecular dynamics Int. Rev. Phys. Chem. (IF 4.5) Pub Date : 2020-09-18 Martin J. Paterson; Dave Townsend
We present an overview of experimental and theoretical investigations exploring the dynamical evolution of Rydberg-to-valence character in the electronically excited states of small polyatomic molecules. Time-resolved photoelectron imaging (TRPEI), in conjunction with high-level quantum chemistry calculations, permits detailed insight into the non-adiabatic processes operating in these systems and
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Solvation of ions in helium Int. Rev. Phys. Chem. (IF 4.5) Pub Date : 2020-08-24 Tomás González-Lezana; Olof Echt; Michael Gatchell; Massimiliano Bartolomei; José Campos-Martínez; Paul Scheier
We review the solvation of atomic, molecular or cluster ions in HNDs. After briefly discussing the properties of snowballs in bulk helium we consider experimental conditions for the efficient synthesis of charged, doped HNDs. We show that the cluster ions observed in conventional mass spectrometers originate from fission of highly charged HNDs. The ionization threshold of HNDs doped with alkalis reveals
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Light molecules inside the nanocavities of fullerenes and clathrate hydrates: inelastic neutron scattering spectra and the unexpected selection rule from rigorous quantum simulations Int. Rev. Phys. Chem. (IF 4.5) Pub Date : 2020-08-11 Minzhong Xu; Peter M. Felker; Zlatko Bačić
The translation-rotation (TR) dynamics and spectroscopy of light molecules, e.g. H 2 , HD, HF, and H 2 O, inside nanoscale cavities such as those of fullerenes and in clathrate hydrates, is dominated by strong nuclear quantum effects (NQEs) to a degree that is without parallel among realistic molecular species. The NQEs include the large TR zero-point energy, quantisation of the translational centre-of-mass
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Criegee intermediates: production, detection and reactivity Int. Rev. Phys. Chem. (IF 4.5) Pub Date : 2020-07-31 Rabi Chhantyal-Pun; M. Anwar H. Khan; Craig A. Taatjes; Carl J. Percival; Andrew J. Orr-Ewing; Dudley E. Shallcross
In the context of tropospheric chemistry, Criegee intermediates denote carbonyl oxides with biradical/zwitterionic character (R1R2COO) that form during the ozonolysis of alkenes. First discovered almost 70 years ago, stabilised versions of Criegee intermediates formed via collisional removal of excess energy have interesting kinetic and mechanistic properties. The direct production and detection of
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Energetics and dynamics of CH4 and H2O dissociation on metal surfaces Int. Rev. Phys. Chem. (IF 4.5) Pub Date : 2020-07-02 Sudipta Roy; Nayanthara K. J.; Nidhi Tiwari; Ashwani K. Tiwari
Dissociative chemisorption is one of the most significant steps in heterogeneous catalysis. The rate-limiting step for industrially important processes such as water gas-shift reaction and steam reforming of methane involves the dissociative chemisorption of water and methane, respectively. These reactions exhibit interesting mode-specificity and show a strong dependence on the surface temperature
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Enrichment at vapour–liquid interfaces of mixtures: establishing a link between nanoscopic and macroscopic properties Int. Rev. Phys. Chem. (IF 4.5) Pub Date : 2020-07-02 Simon Stephan; Hans Hasse
Component density profiles at vapour–liquid interfaces of mixtures can exhibit a non-monotonic behaviour with a maximum that can be many times larger than the densities in the bulk phases. This is called enrichment and is usually only observed for low-boiling components. The enrichment is a nanoscopic property which can presently not be measured experimentally – in contrast to the classical Gibbs adsorption
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Criegee intermediates meet rotational spectroscopy Int. Rev. Phys. Chem. (IF 4.5) Pub Date : 2020-07-09 Carlos Cabezas; Masakazu Nakajima; Yasuki Endo
Carbonyl oxides, R1R2COO, alternatively known as Criegee intermediates (CIs), are short-lived molecules produced from ozonolysis of alkenes. These ozonolysis reactions yield highly excited CIs, and most of them promptly decay with emission of the OH radical and other products. Some of the nascent CIs are stabilised by collisional relaxation with surrounding molecules, and react with atmospheric trace
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Application of quantum chemical methods in polymer chemistry Int. Rev. Phys. Chem. (IF 4.5) Pub Date : 2019-10-28 F. Ruipérez
The rapid development of computational hardware and software, as well as the advances in new theoretical methodologies have allowed quantum chemistry, in particular density functional theory, to become a fundamental tool in polymer science to predict, rationalise, develop and characterise polymeric materials. Quantum chemistry is able to provide insight into molecular properties for both electronic
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Radiative cooling of size-selected gas phase clusters Int. Rev. Phys. Chem. (IF 4.5) Pub Date : 2019-10-28 Piero Ferrari, Ewald Janssens, Peter Lievens, Klavs Hansen
Predicted almost forty years ago, the radiation from thermally populated excited electronic states has recently been recognised as an important cooling mechanism in free molecules and clusters. It has presently been observed from both inorganic clusters and carbon-based molecules in molecular beams and ion storage devices. Experiments have demonstrated that many of these systems radiate at rates approaching
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Beyond Born–Oppenheimer theory for spectroscopic and scattering processes Int. Rev. Phys. Chem. (IF 4.5) Pub Date : 2019-10-17 Bijit Mukherjee, Koushik Naskar, Soumya Mukherjee, Sandip Ghosh, Tapas Sahoo, Satrajit Adhikari
We review our development on beyond Born–Oppenheimer (BBO) theory and its implementation on various models and realistic molecular processes as carried out over the last 15 years. The theoretical formulation leading to the BBO equations are thoroughly discussed with ab initio calculations. We have employed first principle based BBO theory not only to formulate single surface extended Born–Oppenheimer
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Applications of ultrafast spectroscopy to sunscreen development, from first principles to complex mixtures Int. Rev. Phys. Chem. (IF 4.5) Pub Date : 2019-10-07 Emily L. Holt, Vasilios G. Stavros
Sunscreen formulations have been developed to provide an artificial protective barrier against the deleterious effects of overexposure to ultraviolet (UV) radiation in humans. Ultrafast pump-probe spectroscopy techniques have been an invaluable tool in recent years for determining the photochemistry of active ingredients in sunscreen formulations, predominantly UV filters, in both the gas- and solution-phases
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Fundamentals and applications of recyclable SERS substrates Int. Rev. Phys. Chem. (IF 4.5) Pub Date : 2019-09-10 Jai Prakash
Surface enhanced Raman scattering (SERS) substrates, composed of plasmonic nanostructures (PNSs) and photocatalyst semiconductors, have emerged as novel multifunctional nanomaterials for advanced engineering applications. These combinations improve the photocatalytic activity of such systems and extend their application as recyclable SERS substrates owing to their self-cleaning ability by photodegradation
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Chemical vapour deposition of graphene: layer control, the transfer process, characterisation, and related applications Int. Rev. Phys. Chem. (IF 4.5) Pub Date : 2019-07-11 Xiaohua Yang, Gaixia Zhang, Jai Prakash, Zhangsen Chen, Marc Gauthier, Shuhui Sun
Graphene, one of the most promising two-dimensional (2D) nanomaterials, has gained substantial attention in several areas of materials science. Due to its unique mechanical, electrical, optical, and thermal properties, graphene-based materials have triggered both numerous fundamental studies and technological applications. Out of several synthetic methods, chemical vapour deposition (CVD) has emerged
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Gibbs energy of complex formation – combining infrared spectroscopy and vibrational theory Int. Rev. Phys. Chem. (IF 4.5) Pub Date : 2019-05-27 Anne S. Hansen, Emil Vogt, Henrik G. Kjaergaard
Formation and growth of atmospheric aerosols are governed by the Gibbs energy of complex formation ( ΔG⦵). A number of hydrogen bound bimolecular complexes in the gas phase at room temperature have been detected. In this review, we illustrate how ΔG⦵ can be determined by combining gas phase infrared spectroscopy and vibrational theory. The XH-stretching (where X is a heavy atom like O) fundamental
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Ladder operators for Morse oscillator and a perturbed vibrational problem Int. Rev. Phys. Chem. (IF 4.5) Pub Date : 2019-04-07 Sergey V. Krasnoshchekov, Xuanhao Chang
Quantum-mechanical methods of solving the polyatomic vibrational Schrödinger equation need higher quality zero-order approximations than ones originating from the harmonic oscillator (HO). Ladder operators built on the HO have a number of unique features simplifying both the operator perturbation theory and practical implementations of matrix-elements-based methods. Therefore, finding suitable ladder
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The quantum nature of hydrogen Int. Rev. Phys. Chem. (IF 4.5) Pub Date : 2019-03-08 Wei Fang, Ji Chen, Yexin Feng, Xin-Zheng Li, Angelos Michaelides
Hydrogen is the most abundant element. It is also the most quantum, in the sense that quantum tunnelling, quantum delocalisation, and zero-point motion can be important. For practical reasons, most computer simulations of materials have not taken such effects into account, rather they have treated nuclei as classical particles. However, thanks to methodological developments over the last few decades
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Anion photoelectron spectroscopy of protein chromophores Int. Rev. Phys. Chem. (IF 4.5) Pub Date : 2019-01-28 Alice Henley, Helen H. Fielding
Photoactive proteins that efficiently and selectively transfer light energy into a physical response are ubiquitous in nature. The small molecule chromophores that lie at the heart of these processes often exist as closed-shell anions following deprotonation in proton-transfer reactions. This review highlights the important role that anion photoelectron spectroscopy, combined with computational chemistry
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The TDDVR approach for molecular photoexcitation, molecule–surface and triatomic reactive scattering processes Int. Rev. Phys. Chem. (IF 4.5) Pub Date : 2018-12-10 Souvik Mandal, Sandip Ghosh, Subhankar Sardar, Satrajit Adhikari
The Time Dependent Discrete Variable Representation (TDDVR) method was initiated by Adhikari and Billing considering time dependent Gauss-Hermite basis functions, where all the parameters were assumed to be time dependent. Adhikari et al. had reformulated the TDDVR approach considering the width parameter as time independent, whereas the equation of motion for time dependent parameters (center of wave
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Cold ion spectroscopy for structural identifications of biomolecules Int. Rev. Phys. Chem. (IF 4.5) Pub Date : 2018-12-07 Oleg V. Boyarkin
Over the last decade, the spectroscopy of cryogenically cold ions isolated in the gas phase has been developed as a new tool for structural elucidations of biological molecules. Cooling allows for vibrational resolution in UV and IR spectra of small to midsize peptides, enabling different multi-laser techniques of conformer-specific spectroscopy. In conjunction with quantum chemistry calculations,
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Aqueous charge injection: solvation bonding dynamics, molecular nonbond interactions, and extraordinary solute capabilities Int. Rev. Phys. Chem. (IF 4.5) Pub Date : 2018-12-03 Chang Q. Sun
Aqueous charge injection in forms of electrons, protons, lone pairs, ions, and molecular dipoles by solvation is ubiquitously important to our health and life. Pursuing fine-resolution detection and consistent insight into solvation dynamics and solute capabilities has become an increasingly active subject. This treatise shows that charge injection by solvation mediates the O:H–O bonding network and
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Theoretical methods for the rotation–vibration spectra of triatomic molecules: distributed Gaussian functions compared with hyperspherical coordinates Int. Rev. Phys. Chem. (IF 4.5) Pub Date : 2018-10-01 Maykel Márquez-Mijares, Octavio Roncero, Pablo Villarreal, Tomás González-Lezana
An approximate variational method based in the use of distributed Gaussian functions (DGF) and bond-length coordinates has been applied to study the rotation–vibration spectra of different triatomic molecules. In addition, an approach which employs hyperspherical coordinates and a basis set of hyperspherical harmonics constitutes a valid benchmark to test its capabilities. This work describes the technical
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A twisted tale: measuring viscosity and temperature of microenvironments using molecular rotors Int. Rev. Phys. Chem. (IF 4.5) Pub Date : 2018-09-10 Aurimas Vyšniauskas, Marina K. Kuimova
Measuring viscosity and temperature on the microscale is a challening yet very important task, in materials sciences and in biology alike. In this perpsective we review and discuss fluorescent microviscosity sensors, termed ‘molecular rotors’, that offer a convenient way of measuring microscopic viscosity and sometimes may even be used to measure microscopic temperature in addition to viscosity. We
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Collisions of Rydberg atoms with neutral targets Int. Rev. Phys. Chem. (IF 4.5) Pub Date : 2018-09-10 F. B. Dunning, S. Buathong
Atoms in highly excited Rydberg states possess physical characteristics quite unlike those associated with atoms in the ground or low-lying excited states. In particular, they are physically very large and are only very weakly bound. In consequence, collisions can lead to a wide variety of reaction processes many of which are unique to Rydberg species and have very large collision cross sections. In
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Roaming signature in photodissociation of carbonyl compounds Int. Rev. Phys. Chem. (IF 4.5) Pub Date : 2018-07-10 King-Chuen Lin, Po-Yu Tsai, Meng-Hsuan Chao, Masaaki Nakamura, Toshio Kasai, Andrea Lombardi, Federico Palazzetti, Vincenzo Aquilanti
An alternative to the transition state (TS) pathway, the roaming route, which bypasses the minimum energy path but produces the same molecular products, was recently found in photodissociation dynamics. This account describes signatures of roaming in photodissociation of the carbonyl compounds, specifically methyl formate and aliphatic aldehydes. Methyl formate was promoted to the excited state, followed
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Ring-polymer instanton theory Int. Rev. Phys. Chem. (IF 4.5) Pub Date : 2018-05-31 Jeremy O. Richardson
Instanton theory provides a simple description of a quantum tunnelling process in terms of an optimal tunnelling pathway. The theory is rigorously based on quantum mechanics principles and is derived from a semiclassical approximation to the path-integral formulation. In multidimensional systems, the optimal tunnelling pathway is generally different from the minimum-energy pathway and is seen to ‘cut
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Interconnections between dissociative electron attachment and electron-driven biological processes Int. Rev. Phys. Chem. (IF 4.5) Pub Date : 2018-04-30 Stanislav A. Pshenichnyuk, Alberto Modelli, Alexei S. Komolov
Small molecular species present in mitochondria as, e.g. quinones and oxygen, can capture cellular electrons thus behaving as electron carriers or reactive species, supporting the fundamental process of respiration, and providing protection from pathogens. When xenobiotics penetrate living cells, their delicate redox balance can be altered by capture of cellular electrons to form temporary negative
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Weak hydrogen bonds: insights from vibrational spectroscopic studies Int. Rev. Phys. Chem. (IF 4.5) Pub Date : 2018-04-06 Pujarini Banerjee, Tapas Chakraborty
The review presents a critical analysis of the data obtained from vibrational spectroscopic studies on a narrow selection of weak hydrogen-bonded binary molecular complexes for measurements performed under isolated conditions, addressing the nature, properties, physical origins of the binding forces, and the role of such hydrogen bonds in dynamics of vibrational relaxations. In the recent history of
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Advances in modelling switchable mechanically interlocked molecular architectures Int. Rev. Phys. Chem. (IF 4.5) Pub Date : 2018-01-26 Gloria Bazargan, Karl Sohlberg
The development of switchable mechanically interlocked molecular architectures (MIMAs) is an active area of experimental and theoretical research because the environmental-responsiveness of these systems makes them desirable candidates for incorporation into molecular machines. Presented here is a review of the recent literature that reports theoretical and computational studies of these topologically
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Dynamic dipole polarizabilities of heteronuclear alkali dimers: optical response, trapping and control of ultracold molecules Int. Rev. Phys. Chem. (IF 4.5) Pub Date : 2017-08-29 R. Vexiau, D. Borsalino, M. Lepers, A. Orbán, M. Aymar, O. Dulieu, N. Bouloufa-Maafa
In this article we address the general approach for calculating dynamical dipole polarizabilities of small quantum systems, based on a sum-over-states formula involving in principle the entire energy spectrum of the system. We complement this method by a few-parameter model involving a limited number of effective transitions, allowing for a compact and accurate representation of both the isotropic
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Density functional theory of doped superfluid liquid helium and nanodroplets Int. Rev. Phys. Chem. (IF 4.5) Pub Date : 2017-08-02 Francesco Ancilotto, Manuel Barranco, François Coppens, Jussi Eloranta, Nadine Halberstadt, Alberto Hernando, David Mateo, Martí Pi
During the last decade, density function theory (DFT) in its static and dynamic time dependent forms, has emerged as a powerful tool to describe the structure and dynamics of doped liquid helium and droplets. In this review, we summarise the activity carried out in this field within the DFT framework since the publication of the previous review article on this subject [M. Barranco et al., J. Low Temp
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Interatomic potentials of metal dimers: probing agreement between experiment and advanced ab initio calculations for van der Waals dimer Cd2 Int. Rev. Phys. Chem. (IF 4.5) Pub Date : 2017-07-10 T. Urbańczyk, M. Strojecki, M. Krośnicki, A. Kędziorski, P. S. Żuchowski, J. Koperski
A critical review of experimental studies and ab initio calculations of the low-lying ungerade excited and ground state interatomic potentials of Cd2 van der Waals dimer is presented. Consistency as well as discrepancies between experimental results and ab initio calculations are probed. In order to obtain better agreement with existing experimental data, fill in gaps in current knowledge and provide
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The terahertz dynamics of simplest fluids probed by inelastic X-ray scattering Int. Rev. Phys. Chem. (IF 4.5) Pub Date : 2017-06-12 Alessandro Cunsolo
More than two decades of inelastic X-ray scattering (IXS) studies on noble gases and alkali metals are reviewed to illustrate the advances they prompted in our understanding of the terahertz dynamics of simplest systems. The various literature results outline a remarkably coherent picture of common and distinctive behaviours of liquids and their crystalline counterparts. Furthermore, they draw a consistent
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Ultrafast two-dimensional infrared spectroscopy for molecular structures and dynamics with expanding wavelength range and increasing sensitivities: from experimental and computational perspectives Int. Rev. Phys. Chem. (IF 4.5) Pub Date : 2017-06-07 Jianping Wang
Over the last decade, ultrafast two-dimensional infrared (2D IR) spectroscopy has been greatly advanced in a variety of aspects and is becoming a more exciting vibrational tool for understanding the structures and dynamics of condensed-phase equilibrium and non-equilibrium molecular systems, as well as surface-immobilised monolayers or adsorbates. A number of novel multi-pulse experimental schemes
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Electron scattering and transport in biofuels, biomolecules and biomass fragments Int. Rev. Phys. Chem. (IF 4.5) Pub Date : 2017-04-18 M. J. Brunger
We review a selection of recent experimental and theoretical cross section results for electron scattering from a range of biofuels (methanol, ethanol), biomolecules (water, tetrahydrofuran, pyrimidine, tetrahydrofurfuryl alcohol and para-benzoquinone) and molecular fragments that are formed from the action of atmospheric-pressure plasmas on biomass (phenol, furfural). Where possible, the implications
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The synthesis of large interstellar molecules Int. Rev. Phys. Chem. (IF 4.5) Pub Date : 2017-04-10 Eric Herbst
This review is concerned with the formation of molecules in the interstellar medium (ISM), which is composed mainly of regions of gas and dust known as interstellar clouds, ranging in size from a few to 100’s of light years in extent. Upwards of 200 different molecules have been observed spectroscopically in these objects, with a significant fraction of them ‘large’ by astronomical standards; i.e.
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Identifying the structural and kinetic elements in protein large-amplitude conformational motions Int. Rev. Phys. Chem. (IF 4.5) Pub Date : 2017-03-09 Jhih-Wei Chu, Haw Yang
The importance of how a protein reconfigures its structure to achieve its function has long been appreciated; yet, the progress in our fundamental understanding of protein dynamics does not seem to be commensurate with the rapid advances in experimental techniques and ever increasing computational prowess. In this review, we attempt to look at this issue based on quantitative characterisations that
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Clarification of nonadiabatic chemical dynamics by the Zhu-Nakamura theory of nonadiabatic transition: from tri-atomic systems to reactions in solutions Int. Rev. Phys. Chem. (IF 4.5) Pub Date : 2017-03-09 Toshimasa Ishida, Shinkoh Nanbu, Hiroki Nakamura
It is now confirmed that the Zhu–Nakamura (ZN) theory of nonadiabatic transition is useful to investigate various nonadiabatic chemical dynamics. The theory, being one-dimensional, presents a whole set of analytical formulas that enables us to treat the dynamics efficiently. It is also quite significant that classically forbidden transitions can be dealt with analytically. The theory can be combined
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Bimolecular reactions of the dications and trications of atoms and small molecules in the gas-phase Int. Rev. Phys. Chem. (IF 4.5) Pub Date : 2017-02-14 Stephen D. Price, James D. Fletcher, Felicity E. Gossan, Michael A. Parkes
This review discusses the recent developments in our understanding of the electron transfer and bond-forming reactions of small atomic and molecular dications in the gas-phase. A summary of the properties of isolated dications is presented, followed by a review of the major experimental techniques used to probe dicationic reactivity. Electron transfer reactions of dications with neutral species are
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Water and its partially dissociated fragments at metal surfaces Int. Rev. Phys. Chem. (IF 4.5) Pub Date : 2017-02-13 F. McBride, A. Hodgson
Water and its fragments are present on metal surfaces under all but the most extreme conditions, acting both as a reactive species and as a ligand in ways that have yet to be fully explored. This review focuses on experimental studies of the chemical species and hydrogen bonding structures that form in the first layer adsorbed on a metal surface. The development of non-invasive probes that avoid dissociating
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Exploiting NMR spectroscopy for the study of disorder in solids Int. Rev. Phys. Chem. (IF 4.5) Pub Date : 2017-02-13 Robert F. Moran, Daniel M. Dawson, Sharon E. Ashbrook
Although the solid state is typically characterised by inherent periodicity, many interesting physical and chemical properties of solids arise from a variation in this, i.e. changes in the nature of the atom occupying a particular site in a crystal structure or variation in the position of an atom (or group of atoms) in different parts of a structure, or variation as a function of time. This lack of
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Populations and coherence in femtosecond time resolved X-ray crystallography of the photoactive yellow protein Int. Rev. Phys. Chem. (IF 4.5) Pub Date : 2017-02-13 Christopher D.M. Hutchison, Jasper J. van Thor
Ultrafast X-ray crystallography of the photoactive yellow protein with femtosecond delays using an X-ray free electron laser has successfully probed the dynamics of an early Franck-Condon species. The femtosecond pump-probe application of protein crystallography represents a new experimental regime that provides an X-ray structural probe for coherent processes that were previously accessible primarily
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Editorial Board Int. Rev. Phys. Chem. (IF 4.5) Pub Date : 2016-10-31
(2016). Editorial Board. International Reviews in Physical Chemistry: Vol. 35, No. 4, pp. (ebi)-(ebi).
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Investigations on isolated peptides by combined IR/UV spectroscopy in a molecular beam – structure, aggregation, solvation and molecular recognition Int. Rev. Phys. Chem. (IF 4.5) Pub Date : 2016-10-19 Kirsten Schwing, Markus Gerhards
The well-known correlation between structure and functionality has motivated generations of scientists to intensively investigate the structural behaviour of peptide and protein systems, e.g. their folding, their aggregation reactions or the process of molecular recognition. A variety of environmental effects on peptide structures occur among them the influence of solvent molecules or aggregation partners;
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Scaling and dimensionality in the chemical kinetics of protein filament formation Int. Rev. Phys. Chem. (IF 4.5) Pub Date : 2016-10-19 Thomas C.T. Michaels, Alexander J. Dear, Tuomas P.J. Knowles
The formation of elongated supra-molecular structures from protein building blocks generates functional intracellular filaments, but this process is also at the heart of many neurodegenerative conditions including Alzheimer’s and Parkinson’s diseases, where it occurs in an uncontrolled manner. When observed at appropriate concentration and time scales, the chemical kinetics of filamentous protein self-assembly
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The sum over histories representation for chemical kinetics: a quantitative theory based on chemical pathways Int. Rev. Phys. Chem. (IF 4.5) Pub Date : 2016-09-13 Shirong Bai, Rex T. Skodje
A new representation for chemical kinetics based on a sum over histories formulation is discussed. The description of the time-dependent chemistry of a reaction network is provided by chemical pathways defined at a molecular level. Using this methodology, the quantitative time evolution of the kinetics is described by enumerating the most important pathways followed by a chemical moiety such as a tagged
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Cryogenic Ion Trap Vibrational Spectroscopy of Hydrogen-Bonded Clusters Relevant to Atmospheric Chemistry (International Reviews in Physical Chemistry, 2015, Vol. 34, No. 1, 1–34) Int. Rev. Phys. Chem. (IF 4.5) Pub Date : 2016-08-12 Nadja Heine, Knut R. Asmis
(2016). Cryogenic Ion Trap Vibrational Spectroscopy of Hydrogen-Bonded Clusters Relevant to Atmospheric Chemistry (International Reviews in Physical Chemistry, 2015, Vol. 34, No. 1, 1–34) International Reviews in Physical Chemistry: Vol. 35, No. 3, pp. 507-507.
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Potential energy surfaces from high fidelity fitting of ab initio points: the permutation invariant polynomial - neural network approach Int. Rev. Phys. Chem. (IF 4.5) Pub Date : 2016-08-08 Bin Jiang, Jun Li, Hua Guo
With advances in ab initio theory, it is now possible to calculate electronic energies within chemical (<1 kcal/mol) accuracy. However, it is still challenging to represent faithfully a large number of ab initio points with a multidimensional analytical function over a large configuration space, which is needed for accurate dynamical studies. In this Review, we discuss our recent work on a new potential-fitting
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Ultrafast dynamics of temporary anions probed through the prism of photodetachment Int. Rev. Phys. Chem. (IF 4.5) Pub Date : 2016-08-08 Cate S. Anstöter, James N. Bull, Jan R.R. Verlet
The recently developed method of frequency-, angle-, and time-resolved photoelectron imaging (FAT-PI) applied to the study of the dynamics of resonances of open-shell anions is reviewed. The basic principles of the method and its experimental realisation are outlined. The dynamics of a number of radical quinone anions is then considered. Firstly, we show for para-benzoquinone how frequency- and angle-resolved
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Single- and multireference electronic structure calculations for constructing potential energy surfaces Int. Rev. Phys. Chem. (IF 4.5) Pub Date : 2016-06-27 Richard Dawes, Steve A. Ndengué
Recent developments in single and multireference electronic structure methods and the approaches suitable to generate ab initio data that may be employed in the construction of global molecular potential energy surfaces are reviewed. The most appropriate, robust, accurate and cost effective strategies are discussed in the context of various applications ranging from cold collisions and weakly interacting
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What is NBO analysis and how is it useful? Int. Rev. Phys. Chem. (IF 4.5) Pub Date : 2016-06-23 F. Weinhold, C.R. Landis, E.D. Glendening
Natural bond orbital (NBO) analysis is one of many available options for ‘translating’ computational solutions of Schrödinger’s wave equation into the familiar language of chemical bonding concepts. In this Review, we first address the title questions by describing characteristic features that distinguish NBO from alternative analysis methodologies (e.g. of QTAIM or EDA type) and answering criticisms
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Embedded plasmonic nanostructures: synthesis, fundamental aspects and their surface enhanced Raman scattering applications Int. Rev. Phys. Chem. (IF 4.5) Pub Date : 2016-06-02 Jai Prakash, R.A. Harris, H.C. Swart
The unique physical and tunable optical properties of noble metal nanoparticles (NPs) provides the opportunity to develop new sensing platforms with enhanced capabilities in the specific detection of a variety of small molecules. While noble metal NPs are interesting as nanomaterials, future and practical applications as high-performance novel functional materials will require the use of these NPs
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Electron collisions in atmospheres Int. Rev. Phys. Chem. (IF 4.5) Pub Date : 2016-05-17 L. Campbell, M.J. Brunger
Collisions with electrons from several sources are common throughout planetary atmospheres. While in most circumstances direct electron impact is less significant than solar radiation, electron collisions have a major influence on the chemistry driven by both photon and particle impact. This review addresses electron collisions in atmospheres, with emphasis on cases where electron impact drives, enhances
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Overtone spectroscopy of molecular complexes containing small polyatomic molecules Int. Rev. Phys. Chem. (IF 4.5) Pub Date : 2016-05-13 M. Herman, T. Földes, K. Didriche, C. Lauzin, T. Vanfleteren
The literature on the high-resolution spectroscopic investigation of molecular complexes containing small polyatomic species excited in their vibrational overtones is reviewed. They turn out to be complexes containing acetylene, ammonia and water, mainly excited in their 2CH, 2NH and 2OH vibrations, respectively. The majority of results published on these systems was obtained using an instrumental
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The electronic spectroscopy of resonance-stabilised hydrocarbon radicals Int. Rev. Phys. Chem. (IF 4.5) Pub Date : 2016-04-25 T.W. Schmidt
Resonance-stabilised hydrocarbon radicals serve as reaction intermediates in flames, plasmas, atmospheres and interstellar space. Their stability is conferred by delocalisation of the radical electron through a conjugated -system. As such, they tend to have low-lying electronic states which engender a rich optical spectroscopy. Over the last sixty years, and intensively over the last decade, the spectra