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  • 1.
    Afewerki, Samson
    et al.
    Mid Sweden University, Faculty of Science, Technology and Media, Department of Natural Sciences. Stockholm Univ, Arrhenius Lab, Berzelii Ctr EXSELENT, Stockholm.
    Cordova, Armando
    Mid Sweden University, Faculty of Science, Technology and Media, Department of Natural Sciences. Stockholm Univ, Arrhenius Lab, Berzelii Ctr EXSELENT, Stockholm.
    Combinations of Aminocatalysts and Metal Catalysts: A Powerful Cooperative Approach in Selective Organic Synthesis2016In: Chemical Reviews, ISSN 0009-2665, E-ISSN 1520-6890, Vol. 116, no 22, p. 13512-13570Article, review/survey (Refereed)
    Abstract [en]

    The cooperation and interplay between organic and metal catalyst Arninocatalysis systems is of utmost importance in nature and chemical synthesis. Here innovative and selective cooperative catalyst systems can be designed by combining two catalysts that complement rather than inhibit one another. This refined strategy can permit chemical transformations unmanageable by either of the catalysts alone. This review summarizes innovations and developments in selective organic synthesis that have used cooperative dual catalysis by combining simple aminocatalysts with metal catalysts. Considerable efforts have been devoted to this fruitful field. This emerging area employs the different activation modes of amine and metal catalysts as a platform to address challenging reactions. Here, aminocatalysis (e.g., enamine activation catalysis, iminium activation catalysis, single occupied molecular orbital (SOMO) activation catalysis, and photoredox activation catalysis) is employed to activate unreactive carbonyl substrates. The transition metal catalyst complements by activating a variety of substrates through a range of interactions (e.g., electrophilic pi-allyl complex formation, Lewis acid activation, allenylidene complex formation, photoredox activation, C-H activation, etc.), and thereby novel concepts within catalysis are created. The inclusion of heterogeneous catalysis strategies allows for "green" chemistry development, catalyst recyclability, and the more eco-friendly synthesis of valuable compounds.

  • 2.
    Afewerki, Samson
    et al.
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK). Mid Sweden University, Sweden.
    Córdova, Armando
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK). Mid Sweden University, Sweden.
    Combinations of Aminocatalysts and Metal Catalysts: A Powerful Cooperative Approach in Selective Organic Synthesis2016In: Chemical Reviews, ISSN 0009-2665, E-ISSN 1520-6890, Vol. 116, no 22, p. 13512-13570Article, review/survey (Refereed)
    Abstract [en]

    The cooperation and interplay between organic and metal catalyst Arninocatalysis systems is of utmost importance in nature and chemical synthesis. Here innovative and selective cooperative catalyst systems can be designed by combining two catalysts that complement rather than inhibit one another. This refined strategy can permit chemical transformations unmanageable by either of the catalysts alone. This review summarizes innovations and developments in selective organic synthesis that have used cooperative dual catalysis by combining simple aminocatalysts with metal catalysts. Considerable efforts have been devoted to this fruitful field. This emerging area employs the different activation modes of amine and metal catalysts as a platform to address challenging reactions. Here, aminocatalysis (e.g., enamine activation catalysis, iminium activation catalysis, single occupied molecular orbital (SOMO) activation catalysis, and photoredox activation catalysis) is employed to activate unreactive carbonyl substrates. The transition metal catalyst complements by activating a variety of substrates through a range of interactions (e.g., electrophilic pi-allyl complex formation, Lewis acid activation, allenylidene complex formation, photoredox activation, C-H activation, etc.), and thereby novel concepts within catalysis are created. The inclusion of heterogeneous catalysis strategies allows for green chemistry development, catalyst recyclability, and the more eco-friendly synthesis of valuable compounds.

  • 3.
    Amann-Winkel, Katrin
    et al.
    Stockholm University, Faculty of Science, Department of Physics.
    Bellissent-Funel, Marie-Claire
    Bove, Livia E.
    Loerting, Thomas
    Nilsson, Anders
    Stockholm University, Faculty of Science, Department of Physics.
    Paciaroni, Alessandro
    Schlesinger, Daniel
    Stockholm University, Faculty of Science, Department of Physics.
    Skinner, Lawrie
    X-ray and Neutron Scattering of Water2016In: Chemical Reviews, ISSN 0009-2665, E-ISSN 1520-6890, Vol. 116, no 13, p. 7570-7589Article, review/survey (Refereed)
    Abstract [en]

    This review article focuses on the most recent advances in X-ray and neutron scattering studies of water structure, from ambient temperature to the deeply supercooled and amorphous states, and of water diffusive and collective dynamics, in disparate thermodynamic conditions and environments. In particular, the ability to measure X-ray and neutron diffraction of water with unprecedented high accuracy in an extended range of momentum transfers has allowed the derivation of detailed O-O pair correlation functions. A panorama of the diffusive dynamics of water in a wide range of temperatures (from 400 K down to supercooled water) and pressures (from ambient up to multiple gigapascals) is presented. The recent results obtained by quasi-elastic neutron scattering under high pressure are compared with the existing data from nuclear magnetic resonance, dielectric and infrared measurements, and modeling. A detailed description of the vibrational dynamics of water as measured by inelastic neutron scattering is presented. The dependence of the water vibrational density of states on temperature and pressure, and in the presence of biological molecules, is discussed. Results about the collective dynamics of water and its dispersion curves as measured by coherent inelastic neutron scattering and inelastic X-ray scattering in different thermodynamic conditions are reported.

  • 4.
    Andres Cisneros, Gerardo
    et al.
    Wayne State University, MI 48202 USA.
    Thor Wikfeldt, Kjartan
    University of Iceland, Iceland; Stockholm University, Sweden.
    Ojamäe, Lars
    Linköping University, Department of Physics, Chemistry and Biology, Chemistry. Linköping University, Faculty of Science & Engineering.
    Lu, Jibao
    University of Utah, USA.
    Xu, Yao
    Ruhr University of Bochum, Germany.
    Torabifard, Hedieh
    Wayne State University, USA.
    Bartok, Albert P.
    University of Cambridge, England.
    Csanyi, Gabor
    University of Cambridge, England.
    Molinero, Valeria
    University of Utah, USA.
    Paesani, Francesco
    University of Calif San Diego, USA.
    Modeling Molecular Interactions in Water: From Pairwise to Many Body Potential Energy Functions2016In: Chemical Reviews, ISSN 0009-2665, E-ISSN 1520-6890, Vol. 116, no 13, p. 7501-7528Article, review/survey (Refereed)
    Abstract [en]

    Almost 50 years have passed from the first computer simulations of water, and a large number of molecular models have been proposed since then to elucidate the unique behavior of water across different phases. In this article, we review the recent progress in the development of analytical potential energy functions that aim at correctly representing many-body effects. Starting from the many-body expansion of the interaction energy, specific focus is on different classes of potential energy functions built upon a hierarchy of approximations and on their ability to accurately reproduce reference data obtained from state-of-the-art electronic structure calculations and experimental measurements. We show that most recent potential energy functions, which include explicit short-range representations of two-body and three-body effects along with a physically correct description of many-body effects at all distances, predict the properties of water from the gas to the condensed phase with unprecedented accuracy, thus opening the door to the long-sought "universal model" capable of describing the behavior of water under different conditions and in different environments.

  • 5.
    Baltzer, Lars
    et al.
    Linköping University, The Institute of Technology. Linköping University, Department of Physics, Chemistry and Biology.
    Nilsson, Helena
    Linköping University, The Institute of Technology. Linköping University, Department of Physics, Chemistry and Biology, Organic Chemistry .
    Nilsson, Jonas
    Linköping University, The Institute of Technology. Linköping University, Department of Physics, Chemistry and Biology, Organic Chemistry .
    De novo design of proteins - What are the rules?2001In: Chemical Reviews, ISSN 0009-2665, E-ISSN 1520-6890, Vol. 101, no 10, p. 3153-3163Article, review/survey (Refereed)
    Abstract [en]

    The different techniques used for analyzing protein folding were discussed. The design of polypeptides that fold into structures that are preorganized to form specific protein-protein interactions was also discussed. The construction of cavities was found to be a necessary step in the design of efficient catalysts and selective receptors.

  • 6.
    Baryshnikov, Gleb
    et al.
    KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology. Bohdan Khmelnytsky National University, Ukraine.
    Minaev, Boris
    KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology. Bohdan Khmelnytsky National University, Ukraine.
    Ågren, Hans
    KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology. Siberian Federal University, Russia.
    Theory and Calculation of the Phosphorescence Phenomenon2017In: Chemical Reviews, ISSN 0009-2665, E-ISSN 1520-6890, Vol. 117, no 9, p. 6500-6537Article, review/survey (Refereed)
    Abstract [en]

    Phosphorescence is a phenomenon of delayed luminescence that corresponds to the radiative decay of the molecular triplet state. As a general property of molecules, phosphorescence represents a cornerstone problem of chemical physics due to the spin prohibition of the underlying triplet-singlet emission and because its analysis embraces a deep knowledge of electronic molecular structure. Phosphorescence is the simplest physical process which provides an example of spin-forbidden transformation with a characteristic spin selectivity and magnetic field dependence, being the model also for more complicated chemical reactions and for spin catalysis applications. The bridging of the spin prohibition in phosphorescence is commonly analyzed by perturbation theory, which considers the intensity borrowing from spin-allowed electronic transitions. In this review, we highlight the basic theoretical principles and computational aspects for the estimation of various phosphorescence parameters, like intensity, radiative rate constant, lifetime, polarization, zero-field splitting, and spin sublevel population. Qualitative aspects of the phosphorescence phenomenon are discussed in terms of concepts like structure-activity relationships, donor-acceptor interactions, vibronic activity, and the role of spin-orbit coupling under charge-transfer perturbations. We illustrate the theory and principles of computational phosphorescence by highlighting studies of classical examples like molecular nitrogen and oxygen, benzene, naphthalene and their azaderivatives, porphyrins, as well as by reviewing current research on systems like electrophosphorescent transition metal complexes, nucleobases, and amino acids. We furthermore discuss modern studies of phosphorescence that cover topics of applied relevance, like the design of novel photofunctional materials for organic light-emitting diodes (OLEDs), photovoltaic cells, chemical sensors, and bioimaging.

  • 7. Beletskaya, I.
    et al.
    Moberg, Christina
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Organic Chemistry.
    Element-element additions to unsaturated carbon-carbon bonds catalyzed by transition metal complexes2006In: Chemical Reviews, ISSN 0009-2665, E-ISSN 1520-6890, Vol. 106, no 6, p. 2320-2354Article, review/survey (Refereed)
  • 8.
    Bellissent-Funel, Marie-Claire
    et al.
    CEA Saclay, CNRS, Lab Leon Brillouin, F-91191 Gif Sur Yvette, France..
    Hassanali, Ali
    Abdus Salaam Int Ctr Theoret Phys, Condensed Matter & Stat Phys, I-34151 Trieste, Italy..
    Havenith, Martina
    Ruhr Univ Bochum, Fac Chem & Biochem, Univ Str 150 Bldg NC 7-72, D-44780 Bochum, Germany..
    Henchman, Richard
    Univ Manchester, Manchester Inst Biotechnol, 131 Princess St, Manchester M1 7DN, Lancs, England..
    Pohl, Peter
    Johannes Kepler Univ Linz, Gruberstr 40, A-4020 Linz, Austria..
    Sterpone, Fabio
    Inst Biol Physicochim, Lab Biochim Theor, 13 Rue Pierre & Marie Curie, F-75005 Paris, France..
    van der Spoel, David
    Uppsala University, Disciplinary Domain of Science and Technology, Biology, Department of Cell and Molecular Biology, Computational Biology and Bioinformatics.
    Xu, Yao
    Ruhr Univ Bochum, Fac Chem & Biochem, Univ Str 150 Bldg NC 7-72, D-44780 Bochum, Germany..
    Garcia, Angel E.
    Los Alamos Natl Lab, Ctr Non Linear Studies, Los Alamos, NM 87545 USA..
    Water Determines the Structure and Dynamics of Proteins2016In: Chemical Reviews, ISSN 0009-2665, E-ISSN 1520-6890, Vol. 116, no 13, p. 7673-7697Article, review/survey (Refereed)
    Abstract [en]

    Water is an essential participant in the stability, structure, dynamics, and function of proteins and other biomolecules. Thermodynamically, changes in the aqueous environment affect the stability of biomolecules. Structurally, water participates chemically in the catalytic function of proteins and nucleic acids and physically in the collapse of the protein chain during folding through hydrophobic collapse and mediates binding through the hydrogen bond in complex formation. Water is a partner that slaves the dynamics of proteins, and water interaction with proteins affect their dynamics. Here we provide a review of the experimental and computational advances over the past decade in understanding the role of water in the dynamics, structure, and function of proteins. We focus on the combination of X-ray and neutron crystallography, NMR, terahertz spectroscopy, mass spectroscopy, thermodynamics, and computer simulations to reveal how water assist proteins in their function. The recent advances in computer simulations and the enhanced sensitivity of experimental tools promise major advances in the understanding of protein dynamics, and water surely will be a protagonist.

  • 9. Bianchi, Federico
    et al.
    Kurtén, Theo
    Riva, Matthieu
    Mohr, Claudia
    Stockholm University, Faculty of Science, Department of Environmental Science and Analytical Chemistry.
    Rissanen, Matti P.
    Roldin, Pontus
    Berndt, Torsten
    Crounse, John D.
    Wennberg, Paul O.
    Mentel, Thomas F.
    Wildt, Jürgen
    Junninen, Heikki
    Jokinen, Tuija
    Kulmala, Markku
    Worsnop, Douglas R.
    Thornton, Joel A.
    Donahue, Neil
    Kjaergaard, Henrik G.
    Ehn, Mikael
    Highly Oxygenated Organic Molecules (HOM) from Gas-Phase Autoxidation Involving Peroxy Radicals: A Key Contributor to Atmospheric Aerosol2019In: Chemical Reviews, ISSN 0009-2665, E-ISSN 1520-6890, Vol. 119, no 6, p. 3472-3509Article, review/survey (Refereed)
    Abstract [en]

    Highly oxygenated organic molecules (HOM) are formed in the atmosphere via autoxidation involving peroxy radicals arising from volatile organic compounds (VOC). HOM condense on pre-existing particles and can be involved in new particle formation. HOM thus contribute to the formation of secondary organic aerosol (SOA), a significant and ubiquitous component of atmospheric aerosol known to affect the Earths radiation balance. HOM were discovered only very recently, but the interest in these compounds has grown rapidly. In this Review, we define HOM and describe the currently available techniques for their identification/quantification, followed by a summary of the current knowledge on their formation mechanisms and physicochemical properties. A main aim is to provide a common frame for the currently quite fragmented literature on HOM studies. Finally, we highlight the existing gaps in our understanding and suggest directions for future HOM research.

  • 10. Bilde, Merete
    et al.
    Barsanti, Kelley
    Booth, Murray
    Cappa, Christopher D.
    Donahue, Neil M.
    Emanuelsson, Eva U.
    McFiggans, Gordon
    Krieger, Ulrich K.
    Marcolli, Claudia
    Tropping, David
    Ziemann, Paul
    Barley, Mark
    Clegg, Simon
    Dennis-Smither, Benjamin
    Hallquist, Mattias
    Hallquist, Asa M.
    Khlystov, Andrey
    Kulmala, Markku
    Mogensen, Ditte
    Percival, Carl J.
    Pope, Francis
    Reid, Jonathan P.
    da Silva, M. A. V. Ribeiro
    Rosenoern, Thomas
    Salo, Kent
    Soonsin, Vacharapom Pia
    Yli-Juuti, Taina
    Prisle, Nonne L.
    Pagels, Joakim
    Rarey, Juergen
    Zardini, Alessandro A.
    Riipinen, Ilona
    Stockholm University, Faculty of Science, Department of Environmental Science and Analytical Chemistry.
    Saturation Vapor Pressures and Transition Enthalpies of Low-Volatility Organic Molecules of Atmospheric Relevance: From Dicarboxylic Acids to Complex Mixtures2015In: Chemical Reviews, ISSN 0009-2665, E-ISSN 1520-6890, Vol. 115, no 10, p. 4115-4156Article, review/survey (Refereed)
  • 11. Björnehohn, E.
    et al.
    Hansen, Martin H.
    Hodgson, Andrew
    Liu, Li-Min
    Limmer, David T.
    Michaelides, Angelos
    Pedevilla, Philipp
    Rossmeisl, Jan
    Shen, Huaze
    Tocci, Gabriele
    Tyrode, Eric
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Surface and Corrosion Science.
    Walz, Marie-Madeleine
    Werner, Josephina
    Bluhm, Hendrik
    Water at Interfaces2016In: Chemical Reviews, ISSN 0009-2665, E-ISSN 1520-6890, Vol. 116, no 13, p. 7698-7726Article, review/survey (Refereed)
    Abstract [en]

    The interfaces of neat water and aqueous solutions play a prominent role in many technological processes and in the environment. Examples of aqueous interfaces are ultrathin water films that cover most hydrophilic surfaces under ambient relative humidities, the liquid/solid interface which drives many electrochemical reactions, and the liquid/vapor interface, which governs the uptake and release of trace gases by the oceans and cloud droplets. In this article we review some of the recent experimental and theoretical advances in our knowledge of the properties of aqueous interfaces and discuss open questions and gaps in our understanding.

  • 12.
    Björneholm, Olle
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and condensed matter physics.
    Hansen, Martin H.
    Tech Univ Denmark, DK-2800 Lyngby, Denmark.;Univ Copenhagen, Dept Chem, Univ Pk 5, DK-2100 Copenhagen, Denmark..
    Hodgson, Andrew
    Univ Liverpool, Dept Chem, Liverpool L69 7ZD, Merseyside, England..
    Liu, Li-Min
    UCL, London Ctr Nanotechnol, Thomas Young Ctr, Dept Phys & Astron, London WC1E 6BT, England.;UCL, Dept Chem, London WC1E 6BT, England.;Beijing Computat Sci Res Ctr, Beijing 100193, Peoples R China..
    Limmer, David T.
    Princeton Univ, Princeton Ctr Theoret Sci, Princeton, NJ 08544 USA..
    Michaelides, Angelos
    UCL, London Ctr Nanotechnol, Thomas Young Ctr, Dept Phys & Astron, London WC1E 6BT, England.;UCL, Dept Chem, London WC1E 6BT, England..
    Pedevilla, Philipp
    UCL, London Ctr Nanotechnol, Thomas Young Ctr, Dept Phys & Astron, London WC1E 6BT, England.;UCL, Dept Chem, London WC1E 6BT, England..
    Rossmeisl, Jan
    Univ Copenhagen, Dept Chem, Univ Pk 5, DK-2100 Copenhagen, Denmark..
    Shen, Huaze
    Peking Univ, Int Ctr Quantum Mat, Beijing 100871, Peoples R China.;Peking Univ, Sch Phys, Beijing 100871, Peoples R China..
    Tocci, Gabriele
    UCL, London Ctr Nanotechnol, Thomas Young Ctr, Dept Phys & Astron, London WC1E 6BT, England.;UCL, Dept Chem, London WC1E 6BT, England.;Ecole Polytech Fed Lausanne, Sch Engn, Inst Bioengn & Mat Sci & Engn, Lab Fundamental BioPhoton,Lab Computat Sci & Mode, CH-1015 Lausanne, Switzerland.;Ecole Polytech Fed Lausanne, Lausanne Ctr Ultrafast Sci, CH-1015 Lausanne, Switzerland..
    Tyrode, Eric
    KTH Royal Inst Technol, Dept Chem, S-10044 Stockholm, Sweden..
    Walz, Marie-Madeleine
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and condensed matter physics. Uppsala University, Disciplinary Domain of Science and Technology, Biology, Department of Cell and Molecular Biology, Computational Biology and Bioinformatics.
    Werner, Josephina
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and condensed matter physics. Swedish Univ Agr Sci, Dept Chem & Biotechnol, Box 7015, S-75007 Uppsala, Sweden..
    Bluhm, Hendrik
    Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA..
    Water at Interfaces2016In: Chemical Reviews, ISSN 0009-2665, E-ISSN 1520-6890, Vol. 116, no 13, p. 7698-7726Article, review/survey (Refereed)
    Abstract [en]

    The interfaces of neat water and aqueous solutions play a prominent role in many technological processes and in the environment. Examples of aqueous interfaces are ultrathin water films that cover most hydrophilic surfaces under ambient relative humidities, the liquid/solid interface which drives many electrochemical reactions, and the liquid/vapor interface, which governs the uptake and release of trace gases by the oceans and cloud droplets. In this article we review some of the recent experimental and theoretical advances in our knowledge of the properties of aqueous interfaces and discuss open questions and gaps in our understanding.

  • 13.
    Blom, Hans
    et al.
    KTH, School of Engineering Sciences (SCI), Applied Physics, Cellular Biophysics. KTH, Centres, Science for Life Laboratory, SciLifeLab.
    Widengren, Jerker
    KTH, School of Engineering Sciences (SCI), Applied Physics, Experimental Biomolecular Physics.
    Stimulated Emission Depletion Microscopy2017In: Chemical Reviews, ISSN 0009-2665, E-ISSN 1520-6890, Vol. 117, no 11, p. 7377-7427Article, review/survey (Refereed)
    Abstract [en]

    Despite its short history, diffraction-unlimited fluorescence microscopy techniques have already made a substantial imprint in the biological sciences. In this review, we describe how stimulated emission depletion (STED) imaging originally evolved, how it compares to other optical super-resolution imaging techniques, and what advantages it provides compared to previous golden-standards for biological microscopy, such as diffraction-limited optical microscopy and electron microscopy. We outline the prerequisites for successful STED imaging experiments, emphasizing the equally critical roles of instrumentation, sample preparation, and photophysics, and describe major evolving strategies for how to push the borders of STED imaging even further in life science. Finally, we provide examples of how STED nanoscopy can be applied, within three different fields with particular potential for STED imaging experiments: neuroscience, plasma membrane biophysics, and subcellular clinical diagnostics. In these areas, and in many more, STED imaging can be expected to play an increasingly important role in the future.

  • 14.
    Blomberg, Margareta R. A.
    et al.
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Borowski, Tomasz
    Himo, Fahmi
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Liao, Rong-Zhen
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Siegbahn, Per E. M.
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Quantum Chemical Studies of Mechanisms for Metalloenzymes2014In: Chemical Reviews, ISSN 0009-2665, E-ISSN 1520-6890, Vol. 114, no 7, p. 3601-3658Article, review/survey (Refereed)
  • 15. Cisneros, Gerardo Andres
    et al.
    Wikfeldt, Kjartan Thor
    Stockholm University, Faculty of Science, Department of Physics. University of Iceland, Iceland.
    Ojamäe, Lars
    Lu, Jibao
    Xu, Yao
    Torabifard, Hedieh
    Bartok, Albert P.
    Csanyi, Gabor
    Molinero, Valeria
    Paesani, Francesco
    Modeling Molecular Interactions in Water: From Pairwise to Many Body Potential Energy Functions2016In: Chemical Reviews, ISSN 0009-2665, E-ISSN 1520-6890, Vol. 116, no 13, p. 7501-7528Article, review/survey (Refereed)
    Abstract [en]

    Almost 50 years have passed from the first computer simulations of water, and a large number of molecular models have been proposed since then to elucidate the unique behavior of water across different phases. In this article, we review the recent progress in the development of analytical potential energy functions that aim at correctly representing many-body effects. Starting from the many-body expansion of the interaction energy, specific focus is on different classes of potential energy functions built upon a hierarchy of approximations and on their ability to accurately reproduce reference data obtained from state-of-the-art electronic structure calculations and experimental measurements. We show that most recent potential energy functions, which include explicit short-range representations of two-body and three-body effects along with a physically correct description of many-body effects at all distances, predict the properties of water from the gas to the condensed phase with unprecedented accuracy, thus opening the door to the long-sought universal model capable of describing the behavior of water under different conditions and in different environments.

  • 16.
    Franco, Alejandro A.
    et al.
    Univ Picardie Jules Verne, CNRS, LRCS, Hub Energie,UMR 7314, 15 Rue Baudelocque, F-80039 Amiens 1, France;CNRS, Reseau Stockage Electrochim Energie RS2E, Hub Energie, FR 3459, 15 Rue Baudelocque, F-80039 Amiens 1, France;CNRS, ALISTORE European Res Inst, Hub Energie, FR 3104, 15 Rue Baudelocque, F-80039 Amiens 1, France;Inst Univ France, 103 Blvd St Michel, F-75005 Paris, France.
    Rucci, Alexis
    Univ Picardie Jules Verne, CNRS, LRCS, Hub Energie,UMR 7314, 15 Rue Baudelocque, F-80039 Amiens 1, France;CNRS, Reseau Stockage Electrochim Energie RS2E, Hub Energie, FR 3459, 15 Rue Baudelocque, F-80039 Amiens 1, France.
    Brandell, Daniel
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Structural Chemistry. CNRS, ALISTORE European Res Inst, Hub Energie, FR 3104, 15 Rue Baudelocque, F-80039 Amiens 1, France.
    Frayret, Christine
    Univ Picardie Jules Verne, CNRS, LRCS, Hub Energie,UMR 7314, 15 Rue Baudelocque, F-80039 Amiens 1, France;CNRS, Reseau Stockage Electrochim Energie RS2E, Hub Energie, FR 3459, 15 Rue Baudelocque, F-80039 Amiens 1, France;CNRS, ALISTORE European Res Inst, Hub Energie, FR 3104, 15 Rue Baudelocque, F-80039 Amiens 1, France.
    Gaberscek, Miran
    CNRS, ALISTORE European Res Inst, Hub Energie, FR 3104, 15 Rue Baudelocque, F-80039 Amiens 1, France;Natl Inst Chem, Dept Mat Chem, Hajdrihova 19, SI-1000 Ljubljana, Slovenia.
    Jankowski, Piotr
    CNRS, ALISTORE European Res Inst, Hub Energie, FR 3104, 15 Rue Baudelocque, F-80039 Amiens 1, France;Chalmers Univ Technol, Dept Phys, SE-41296 Gothenburg, Sweden;Warsaw Univ Technol, Fac Chem, Noakowskiego 3, PL-00664 Warsaw, Poland.
    Johansson, Patrik
    CNRS, ALISTORE European Res Inst, Hub Energie, FR 3104, 15 Rue Baudelocque, F-80039 Amiens 1, France;Chalmers Univ Technol, Dept Phys, SE-41296 Gothenburg, Sweden.
    Boosting Rechargeable Batteries R&D by Multiscale Modeling: Myth or Reality?2019In: Chemical Reviews, ISSN 0009-2665, E-ISSN 1520-6890, Vol. 119, no 7, p. 4569-4627Article, review/survey (Refereed)
    Abstract [en]

    This review addresses concepts, approaches, tools, and outcomes of multiscale modeling used to design and optimize the current and next generation rechargeable battery cells. Different kinds of multiscale models are discussed and demystified with a particular emphasis on methodological aspects. The outcome is compared both to results of other modeling strategies as well as to the vast pool of experimental data available. Finally, the main challenges remaining and future developments are discussed.

  • 17. Fransson, Thomas
    et al.
    Harada, Yoshihisa
    Kosugi, Nobuhiro
    Besley, Nicholas A.
    Winter, Bernd
    Rehr, John J.
    Pettersson, Lars G. M.
    Stockholm University, Faculty of Science, Department of Physics.
    Nilsson, Anders
    Stockholm University, Faculty of Science, Department of Physics.
    X-ray and Electron Spectroscopy of Water2016In: Chemical Reviews, ISSN 0009-2665, E-ISSN 1520-6890, Vol. 116, no 13, p. 7551-7569Article, review/survey (Refereed)
    Abstract [en]

    Here we present an overview of recent developments of X-ray and electron spectroscopy to probe water at different temperatures. Photon-induced ionization followed by detection of electrons from either the 0 is level or the valence band is the basis of photoelectron spectroscopy. Excitation between the 0 is and the unoccupied states or occupied states is utilized in X-ray absorption and X-ray emission spectroscopies. These techniques probe the electronic structure of the liquid phase and show sensitivity to the local hydrogen-bonding structure. Both experimental aspects related to the measurements and theoretical simulations to assist in the interpretation are discussed in detail. Different model systems are presented such as the different bulk phases of ice and various adsorbed monolayer structures on metal surfaces.

  • 18.
    Fransson, Thomas
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Theoretical Chemistry. Linköping University, Faculty of Science & Engineering.
    Harada, Yoshihisa
    University of Tokyo, Japan.
    Kosugi, Nobuhiro
    Institute Molecular Science, Japan.
    Besley, Nicholas A.
    University of Nottingham, England.
    Winter, Bernd
    Helmholtz Centre Berlin, Germany.
    Rehr, John J.
    University of Washington, WA 98195 USA.
    Pettersson, Lars G. M.
    Stockholm University, Sweden.
    Nilsson, Anders
    Stockholm University, Sweden.
    X-ray and Electron Spectroscopy of Water2016In: Chemical Reviews, ISSN 0009-2665, E-ISSN 1520-6890, Vol. 116, no 13, p. 7551-7569Article, review/survey (Refereed)
    Abstract [en]

    Here we present an overview of recent developments of X-ray and electron spectroscopy to probe water at different temperatures. Photon-induced ionization followed by detection of electrons from either the 0 is level or the valence band is the basis of photoelectron spectroscopy. Excitation between the 0 is and the unoccupied states or occupied states is utilized in X-ray absorption and X-ray emission spectroscopies. These techniques probe the electronic structure of the liquid phase and show sensitivity to the local hydrogen-bonding structure. Both experimental aspects related to the measurements and theoretical simulations to assist in the interpretation are discussed in detail. Different model systems are presented such as the different bulk phases of ice and various adsorbed monolayer structures on metal surfaces.

  • 19. Gallo, Paola
    et al.
    Arnann-Winkel, Katrin
    Stockholm University, Faculty of Science, Department of Physics.
    Angell, Charles Austen
    Anisimov, Mikhail Alexeevich
    Caupin, Frederic
    Chakravarty, Charusita
    Lascaris, Erik
    Loerting, Thomas
    Panagiotopoulos, Athanassios Zois
    Russo, John
    Sellberg, Jonas Alexander
    Stanley, Harry Eugene
    Tanaka, Hajime
    Vega, Carlos
    Xu, Limei
    Pettersson, Lars Gunnar Moody
    Stockholm University, Faculty of Science, Department of Physics.
    Water: A Tale of Two Liquids2016In: Chemical Reviews, ISSN 0009-2665, E-ISSN 1520-6890, Vol. 116, no 13, p. 7463-7500Article, review/survey (Refereed)
    Abstract [en]

    Water is the most abundant liquid on earth and also the substance with the largest number of anomalies in its properties. It is a prerequisite for life and as such a most important subject of current research in chemical physics and physical chemistry. In spite of its simplicity as a liquid, it has an enormously rich phase diagram where different types of ices, amorphous phases, and anomalies disclose a path that points to unique thermodynamics of its supercooled liquid state that still hides many unraveled secrets. In this review we describe the behavior of water in the regime from ambient conditions to the deeply supercooled region. The review describes simulations and experiments on this anomalous liquid. Several scenarios have been proposed to explain the anomalous properties that become strongly enhanced in the supercooled region. Among those, the second critical-point scenario has been investigated extensively, and at present most experimental evidence point to this scenario. Starting from very low temperatures, a coexistence line between a high-density amorphous phase and a low-density amorphous phase would continue in a coexistence line between a high-density and a low-density liquid phase terminating in a liquid liquid critical point, LLCP. On approaching this LLCP from the one-phase region, a crossover in thermodynamics and dynamics can be found. This is discussed based on a picture of a temperature-dependent balance between a high-density liquid and a low-density liquid favored by, respectively, entropy and enthalpy, leading to a consistent picture of the thermodynamics of bulk water. Ice nucleation is also discussed, since this is what severely impedes experimental investigation of the vicinity of the proposed LLCP. Experimental investigation of stretched water, i.e., water at negative pressure, gives access to a different regime of the complex water diagram. Different ways to inhibit crystallization through confinement and aqueous solutions are discussed through results from experiments and simulations using the most sophisticated and advanced techniques. These findings represent tiles of a global picture that still needs to be completed. Some of the possible experimental lines of research that are essential to complete this picture are explored.

  • 20. Gallo, Paola
    et al.
    Arnann-Winkel, Katrin
    Angell, Charles Austen
    Anisimov, Mikhail Alexeevich
    Caupin, Frederic
    Chakravarty, Charusita
    Lascaris, Erik
    Loerting, Thomas
    Panagiotopoulos, Athanassios Zois
    Russo, John
    Sellberg, Jonas Alexander
    KTH, School of Engineering Sciences (SCI), Applied Physics, Biomedical and X-ray Physics.
    Stanley, Harry Eugene
    Tanaka, Hajime
    Vega, Carlos
    Xu, Limei
    Pettersson, Lars Gunnar Moody
    Water: A Tale of Two Liquids2016In: Chemical Reviews, ISSN 0009-2665, E-ISSN 1520-6890, Vol. 116, no 13, p. 7463-7500Article, review/survey (Refereed)
    Abstract [en]

    Water is the most abundant liquid on earth and also the substance with the largest number of anomalies in its properties. It is a prerequisite for life and as such a most important subject of current research in chemical physics and physical chemistry. In spite of its simplicity as a liquid, it has an enormously rich phase diagram where different types of ices, amorphous phases, and anomalies disclose a path that points to unique thermodynamics of its supercooled liquid state that still hides many unraveled secrets. In this review we describe the behavior of water in the regime from ambient conditions to the deeply supercooled region. The review describes simulations and experiments on this anomalous liquid. Several scenarios have been proposed to explain the anomalous properties that become strongly enhanced in the supercooled region. Among those, the second critical-point scenario has been investigated extensively, and at present most experimental evidence point to this scenario. Starting from very low temperatures, a coexistence line between a high-density amorphous phase and a low-density amorphous phase would continue in a coexistence line between a high-density and a low-density liquid phase terminating in a liquid liquid critical point, LLCP. On approaching this LLCP from the one-phase region, a crossover in thermodynamics and dynamics can be found. This is discussed based on a picture of a temperature-dependent balance between a high-density liquid and a low-density liquid favored by, respectively, entropy and enthalpy, leading to a consistent picture of the thermodynamics of bulk water. Ice nucleation is also discussed, since this is what severely impedes experimental investigation of the vicinity of the proposed LLCP. Experimental investigation of stretched water, i.e., water at negative pressure, gives access to a different regime of the complex water diagram. Different ways to inhibit crystallization through confinement and aqueous solutions are discussed through results from experiments and simulations using the most sophisticated and advanced techniques. These findings represent tiles of a global picture that still needs to be completed. Some of the possible experimental lines of research that are essential to complete this picture are explored.

  • 21.
    Geppert, Wolf D.
    et al.
    Stockholm University, Faculty of Science, Department of Physics.
    Larsson, Mats
    Stockholm University, Faculty of Science, Department of Physics.
    Experimental Investigations into Astrophysically Relevant Ionic Reactions2013In: Chemical Reviews, ISSN 0009-2665, E-ISSN 1520-6890, Vol. 113, no 12, p. 8872-8905Article, review/survey (Refereed)
  • 22.
    Goets, Mikhail
    et al.
    Åbo-Turku, Finland.
    Ajaikumar, Samikannu
    Umeå University, Faculty of Science and Technology, Department of Chemistry.
    Mikkola, Jyri-Pekka
    Umeå University, Faculty of Science and Technology, Department of Chemistry. Åbo-Turku, Finland.
    Catalytic Upgrading of Extractives to Chemicals: Monoterpenes to "EXICALS"2015In: Chemical Reviews, ISSN 0009-2665, E-ISSN 1520-6890, Vol. 115, no 9, p. 3141-3169Article, review/survey (Refereed)
  • 23. Goldstein, S.
    et al.
    Lind, Johan
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Nuclear Chemistry.
    Merenyi, Gabor
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Nuclear Chemistry.
    Chemistry of peroxynitrites as compared to peroxynitrates2005In: Chemical Reviews, ISSN 0009-2665, E-ISSN 1520-6890, Vol. 105, no 6, p. 2457-2470Article, review/survey (Refereed)
  • 24.
    Grabbe, Caroline
    et al.
    Goethe University Frankfurt am Main, Germany.
    Dikic, Ivan
    Goethe University Frankfurt am Main, Germany.
    Functional roles of ubiquitin-like domain (ULD) and ubiquitin-binding domain (UBD) containing proteins2009In: Chemical Reviews, ISSN 0009-2665, E-ISSN 1520-6890, Vol. 109, no 4, p. 1481-1494Article in journal (Refereed)
  • 25.
    Hagfeldt, A.
    et al.
    Uppsala University.
    Boschloo, G.
    Uppsala University.
    Sun, L.
    KTH - Royal Institute of Technology.
    Kloo, L.
    KTH - Royal Institute of Technology.
    Pettersson, Henrik
    RISE, Swerea, Swerea IVF.
    Dye-sensitized solar cells2010In: Chemical Reviews, ISSN 0009-2665, E-ISSN 1520-6890, Vol. 110, no 11, p. 6595-6663Article in journal (Refereed)
    Abstract [en]

    Dye-sensitized solar cells (DSCs) offer the possibilities to design solar cells with a large flexibility in shape, color, and transparency. DSC research groups have been established around the world with biggest activities in Europe, Japan, Korea, China, and Australia. The sun emits light with a range of wavelengths from the ultraviolet and visible to the infrared. It peaks in the visible, resembling the spectrum of a blackbody at a temperature of 5760 K. It is, however, influenced by atmospheric absorption and the position of the sun. The advent of heteroleptic ruthenium complexes furnished with an antenna function has taken the performance of the DSC to a new level. Two examples of these dyes are Z991 and C101. Compared with the classical DSC Ru dyes, their extinction coefficients are higher and the spectral response is shifted to the red. The positions of the energy levels at the oxide/dye/electrolyte interface are fundamentally important to the function of the DSC.

  • 26.
    Hagfeldt, Anders
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical and Analytical Chemistry, Physical Chemistry.
    Boschloo, Gerrit
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical and Analytical Chemistry, Physical Chemistry.
    Sun, Licheng
    KTH, Organisk kemi, Organic Chemistry.
    Kloo, Lars
    KTH, Oorganisk kemi, Inorganic Chemistry.
    Pettersson, Henrik
    Dye-Sensitized Solar Cells2010In: Chemical Reviews, ISSN 0009-2665, E-ISSN 1520-6890, Vol. 110, no 11, p. 6595-6663Article, review/survey (Refereed)
    Abstract [en]

    Dye-sensitized solar cells (DSCs) offer the possibilities to design solar cells with a large flexibility in shape, color, and transparency. DSC research groups have been established around the world with biggest activities in Europe, Japan, Korea, China, and Australia. The sun emits light with a range of wavelengths from the ultraviolet and visible to the infrared. It peaks in the visible, resembling the spectrum of a blackbody at a temperature of 5760 K. It is, however, influenced by atmospheric absorption and the position of the sun. The advent of heteroleptic ruthenium complexes furnished with an antenna function has taken the performance of the DSC to a new level. Two examples of these dyes are Z991 and C101. Compared with the classical DSC Ru dyes, their extinction coefficients are higher and the spectral response is shifted to the red. The positions of the energy levels at the oxide/dye/electrolyte interface are fundamentally important to the function of the DSC.

  • 27.
    Hagfeldt, Anders
    et al.
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Physical Chemistry (closed 20110630).
    Boschloo, Gerrit
    Sun, Licheng
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Organic Chemistry.
    Kloo, Lars
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Inorganic Chemistry (closed 20110630).
    Pettersson, Henrik
    Dye-Sensitized Solar Cells2010In: Chemical Reviews, ISSN 0009-2665, E-ISSN 1520-6890, Vol. 110, no 11, p. 6595-6663Article, review/survey (Refereed)
  • 28.
    Himo, Fahmi
    et al.
    KTH, Superseded Departments, Biotechnology.
    Siegbahn, P. E. M.
    Quantum chemical studies of radical-containing enzymes2003In: Chemical Reviews, ISSN 0009-2665, E-ISSN 1520-6890, Vol. 103, no 6, p. 2421-2456Article, review/survey (Refereed)
  • 29.
    Ibn Yaich, Anas
    et al.
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology, Polymer Technology.
    Edlund, Ulrica
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology.
    Albertsson, Ann-Christine
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology.
    Transfer of Biomatrix/Wood Cell Interactions to Hemicellulose-Based Materials to Control Water Interaction2017In: Chemical Reviews, ISSN 0009-2665, E-ISSN 1520-6890, Vol. 117, no 12, p. 8177-8207Article, review/survey (Refereed)
    Abstract [en]

    The family of hemicelluloses stands out as a very promising natural resource that can be utilized as a biobased materials feedstock. An in-depth understanding of the hemicellulose inherent structural and property features as well as the structure property relationships induced by the specific supramolecular hierarchical organization of lignocellulosic biopolymers will be a key enabling technology in the emerging biorefinery sector. This Review aims to give a perspective on these issues and demonstrate how the transfer of molecular wood cell interactions into hemicellulose-based materials may offer new design principles for material formulations.

  • 30. Janosik, T.
    et al.
    Rannug, A.
    Rannug, U.
    Wahlström, N.
    Slätt, Johnny
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Applied Physical Chemistry.
    Bergman, J.
    Chemistry and Properties of Indolocarbazoles2018In: Chemical Reviews, ISSN 0009-2665, E-ISSN 1520-6890, Vol. 118, no 18, p. 9058-9128Article in journal (Refereed)
    Abstract [en]

    The indolocarbazoles are an important class of nitrogen heterocycles which has evolved significantly in recent years, with numerous studies focusing on their diverse biological effects, or targeting new materials with potential applications in organic electronics. This review aims at providing a broad survey of the chemistry and properties of indolocarbazoles from an interdisciplinary point of view, with particular emphasis on practical synthetic aspects, as well as certain topics which have not been previously accounted for in detail, such as the occurrence, formation, biological activities, and metabolism of indolo[3,2-b]carbazoles. The literature of the past decade forms the basis of the text, which is further supplemented with older key references.

  • 31. Janosik, Tomasz
    et al.
    Rannug, Agneta
    Rannug, Ulf
    Stockholm University, Faculty of Science, Department of Molecular Biosciences, The Wenner-Gren Institute.
    Wahlström, Niklas
    Slätt, Johnny
    Bergman, Jan
    Chemistry and Properties of Indolocarbazoles2018In: Chemical Reviews, ISSN 0009-2665, E-ISSN 1520-6890, Vol. 118, no 18, p. 9058-9128Article, review/survey (Refereed)
    Abstract [en]

    The indolocarbazoles are an important class of nitrogen heterocycles which has evolved significantly in recent years, with numerous studies focusing on their diverse biological effects, or targeting new materials with potential applications in organic electronics. This review aims at providing a broad survey of the chemistry and properties of indolocarbazoles from an interdisciplinary point of view, with particular emphasis on practical synthetic aspects, as well as certain topics which have not been previously accounted for in detail, such as the occurrence, formation, biological activities, and metabolism of indolo[3,2-b]carbazoles. The literature of the past decade forms the basis of the text, which is further supplemented with older key references.

  • 32.
    Janosik, Tomasz
    et al.
    RISE - Research Institutes of Sweden, Bioscience and Materials, Surface, Process and Formulation.
    Rannug, Agneta
    Karolinska Institutet, Sweden.
    Rannug, Ulf
    Stockholm University, Sweden.
    Wahlström, Niklas
    MagleChemoswed, Sweden.
    Slätt, Johnny
    KTH Royal Institute of Technology, Sweden.
    Bergman, Jan
    Karolinska Institutet, Sweden.
    Chemistry and Properties of Indolocarbazoles2018In: Chemical Reviews, ISSN 0009-2665, E-ISSN 1520-6890, Vol. 118, no 18, p. 9058-9128Article in journal (Refereed)
    Abstract [en]

    The indolocarbazoles are an important class of nitrogen heterocycles which has evolved significantly in recent years, with numerous studies focusing on their diverse biological effects, or targeting new materials with potential applications in organic electronics. This review aims at providing a broad survey of the chemistry and properties of indolocarbazoles from an interdisciplinary point of view, with particular emphasis on practical synthetic aspects, as well as certain topics which have not been previously accounted for in detail, such as the occurrence, formation, biological activities, and metabolism of indolo[3,2- b]carbazoles. The literature of the past decade forms the basis of the text, which is further supplemented with older key references.

  • 33.
    Johnson, C. Magnus
    et al.
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Surface and Corrosion Science.
    Baldelli, Steven
    Vibrational Sum Frequency Spectroscopy Studies of the Influence of Solutes and Phospholipids at Vapor/Water Interfaces Relevant to Biological and Environmental Systems2014In: Chemical Reviews, ISSN 0009-2665, E-ISSN 1520-6890, Vol. 114, no 17, p. 8416-8446Article, review/survey (Refereed)
  • 34. Kapilashrami, Mukes
    et al.
    Zhang, Yanfeng
    Liu, Yi-Sheng
    Hagfeldt, Anders
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Physical Chemistry.
    Guo, Jinghua
    Probing the Optical Property and Electronic Structure of TiO2 Nanomaterials for Renewable Energy Applications2014In: Chemical Reviews, ISSN 0009-2665, E-ISSN 1520-6890, Vol. 114, no 19, p. 9662-9707Article, review/survey (Refereed)
  • 35.
    Karlsson, Rasmus K. B.
    et al.
    KTH, School of Chemical Science and Engineering (CHE), Chemical Engineering and Technology, Applied Electrochemistry.
    Cornell, Ann
    KTH, School of Chemical Science and Engineering (CHE), Chemical Engineering and Technology, Applied Electrochemistry.
    Selectivity between Oxygen and Chlorine Evolution in the Chlor-Alkali and Chlorate Processes2016In: Chemical Reviews, ISSN 0009-2665, E-ISSN 1520-6890, Vol. 116, no 5, p. 2982-3028Article, review/survey (Refereed)
    Abstract [en]

    Chlorine gas and sodium chlorate are two base chemicals produced through electrolysis of sodium chloride brine which find uses, in many areas of industrial chemistry. Although the industrial production of these chemicals started over 100 years ago, there are still factors that limit the energy efficiencies of the processes. This review focuses on the unwanted production of oxygen gas, which decreases the charge yield by up to 5%. Understanding the factors that control the rate of oxygen production requires understanding of both chemical reactions occurring in the electrolyte, as well as surface reactions occurring on the anodes. The dominant anode material used in chlorate and chlor-alkali production is the dimensionally stable anode (DSA), Ti coated by a mixed oxide of RuO2 and TiO2. Although the selectivity for chlorine evolution on DSA is high, the fundamental reasons for this high selectivity are just now becoming elucidated. This review summarizes the research, since the early 1900s until today, concerning the selectivity between chlorine and oxygen evolution in chlorate and chlor-alkali production. It covers experimental as well as theoretical studies and highlights the relationships between process conditions, electrolyte composition, the material properties of the anode, and the selectivity for oxygen formation.

  • 36.
    Krishnamoorthy, Mahentha
    et al.
    Institute of Bioengineering and School of Engineering and Materials Science, Queen Mary University of London, United Kingdom.
    Hakobyan, Shoghik
    Umeå University, Faculty of Science and Technology, Department of Chemistry.
    Ramstedt, Madeleine
    Umeå University, Faculty of Science and Technology, Department of Chemistry.
    Gautrot, Julien E.
    Institute of Bioengineering and School of Engineering and Materials Science, Queen Mary University of London, United Kingdom.
    Surface-initiated polymer brushes in the biomedical field: applications in membrane science, biosensing, cell culture, regenerative medicine and antibacterial coatings2014In: Chemical Reviews, ISSN 0009-2665, E-ISSN 1520-6890, Vol. 114, no 21, p. 10976-11026Article, review/survey (Refereed)
  • 37.
    Kärkäs, Markus D.
    et al.
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Organic chemistry. University of Michigan, 930 North University Avenue, Ann Arbor, MI 48109, United States.
    Porco, John A. Jr
    Department of Chemistry, Center for Molecular Discovery (BU-CMD), Boston University, 590 Commonwealth Avenue, Boston, Massachusetts 02215, United States.
    Stephenson, Corey R. J.
    Department of Chemistry, University of Michigan, 930 North University Avenue, Ann Arbor, Michigan 48109, United States.
    Photochemical Approaches to Complex Chemotypes: Applications in Natural Product Synthesis2016In: Chemical Reviews, ISSN 0009-2665, E-ISSN 1520-6890, Vol. 116, no 17, p. 9683-9747Article, review/survey (Refereed)
    Abstract [en]

    The use of photochemical transformations is a powerful strategy that allows for the formation of a high degree of molecular complexity from relatively simple building blocks in a single step. A central feature of all light-promoted transformations is the involvement of electronically excited states, generated upon absorption of photons. This produces transient reactive intermediates and significantly alters the reactivity of a chemical compound. The input of energy provided by light thus offers a means to produce strained and unique target compounds that cannot be assembled using thermal protocols. This review aims at highlighting photochemical transformations as a tool for rapidly accessing structurally and stereochemically diverse scaffolds. Synthetic designs based on photochemical transformations have the potential to afford complex polycyclic carbon skeletons with impressive efficiency, which are of high value in total synthesis.

  • 38.
    Kärkäs, Markus D.
    et al.
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Verho, Oscar
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Johnston, Eric V.
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Åkermark, Björn
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Artificial Photosynthesis: Molecular Systems for Catalytic Water Oxidation2014In: Chemical Reviews, ISSN 0009-2665, E-ISSN 1520-6890, Vol. 114, no 24, p. 11863-12001Article, review/survey (Refereed)
  • 39. Noodleman, L.
    et al.
    Lovell, T.
    Han, W. G.
    Li, J.
    Himo, Fahmi
    KTH, Superseded Departments, Biotechnology.
    Quantum chemical studies of intermediates and reaction pathways in selected enzymes and catalytic synthetic systems2004In: Chemical Reviews, ISSN 0009-2665, E-ISSN 1520-6890, Vol. 104, no 2, p. 459-508Article, review/survey (Refereed)
    Abstract [en]

    The catalytic reaction pathways in enzymes synthetic systems were investigated. In this regard, the electron transfer, proton transfer, and charge flow to energetics and structural transformations were discussed. The quantum chemical studies of the reaction mechanisms of the metalloenzymes revealed the intermediates and transition states for the enzymes. The mechanisms of protein tyrosine phosphatases (PTPases) and hammerhead ribozyme chemistry were also presented.

  • 40.
    Norman, P.
    et al.
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Theoretical Chemistry and Biology.
    Dreuw, Andreas
    Ruprecht Karls Univ Heidelberg, Interdisciplinary Ctr Sci Comp, Neuenheimer Feld 205, D-69120 Heidelberg, Germany..
    Simulating X-ray Spectroscopies and Calculating Core-Excited States of Molecules2018In: Chemical Reviews, ISSN 0009-2665, E-ISSN 1520-6890, Vol. 118, no 15, p. 7208-7248Article, review/survey (Refereed)
    Abstract [en]

    During the past decade, the research field of computational X-ray spectroscopy has witnessed an advancement triggered by the development of advanced synchrotron light sources and X-ray free electron lasers that in turn has enabled new sophisticated experiments with needs for supporting theoretical investigations. Following a discussion about fundamental conceptual aspects of the physical nature of core excitations and the concomitant requirements on theoretical methods, an overview is given of the major developments made in electronic-structure theory for the purpose of simulating advanced X-ray spectroscopies, covering methods based on density-functional theory as well as wave function theory. The capabilities of these theoretical approaches are illustrated by an overview of simulations of selected linear and nonlinear X-ray spectroscopies, including X-ray absorption spectroscopy (XAS), X-ray natural circular dichroism (XNCD), X-ray emission spectroscopy (XES), resonant inelastic X-ray scattering (RIXS), and X-ray two-photon absorption (XTPA).

  • 41.
    Pedersen, Henrik
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Semiconductor Materials. Linköping University, The Institute of Technology.
    Leone, Stefano
    Linköping University, Department of Physics, Chemistry and Biology, Semiconductor Materials. Linköping University, The Institute of Technology.
    Kordina, Olle
    Linköping University, Department of Physics, Chemistry and Biology, Semiconductor Materials. Linköping University, The Institute of Technology.
    Henry, Anne
    Linköping University, Department of Physics, Chemistry and Biology, Semiconductor Materials. Linköping University, The Institute of Technology.
    Nishizawa, Shin-ichi
    National Institute Adv Ind Science and Technology, Tsukuba.
    Koshka, Yaroslav
    Mississippi State University.
    Janzén, Erik
    Linköping University, Department of Physics, Chemistry and Biology, Semiconductor Materials. Linköping University, The Institute of Technology.
    Chloride-Based CVD Growth of Silicon Carbide for Electronic Applications2012In: Chemical Reviews, ISSN 0009-2665, E-ISSN 1520-6890, Vol. 112, no 4, p. 2434-2453Article, review/survey (Refereed)
    Abstract [en]

    n/a

  • 42. Rosenberg, Martin
    et al.
    Dahlstrand, Christian
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - BMC, Physical Organic Chemistry.
    Kilsa, Kristine
    Ottosson, Henrik
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - BMC, Physical Organic Chemistry.
    Excited State Aromaticity and Antiaromaticity: Opportunities for Photophysical and Photochemical Rationalizations2014In: Chemical Reviews, ISSN 0009-2665, E-ISSN 1520-6890, Vol. 114, no 10, p. 5379-5425Article, review/survey (Refereed)
  • 43.
    Selander, Nicklas
    et al.
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Szabó, Kálmán J.
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Catalysis by Palladium Pincer Complexes2011In: Chemical Reviews, ISSN 0009-2665, E-ISSN 1520-6890, Vol. 111, no 3, p. 2048-2076Article, review/survey (Refereed)
  • 44.
    Siegbahn, Per E. M.
    et al.
    Stockholm University, Faculty of Science, Department of Physics.
    Blomberg, Margareta R. A.
    Stockholm University, Faculty of Science, Department of Biochemistry and Biophysics.
    Quantum Chemical Studies of Proton-Coupled Electron Transfer in Metalloenzymes2010In: Chemical Reviews, ISSN 0009-2665, E-ISSN 1520-6890, Vol. 110, no 12, p. 7040-7061Article, review/survey (Refereed)
  • 45.
    Simon, Daniel T
    et al.
    Linköping University, Department of Science and Technology, Physics and Electronics. Linköping University, Faculty of Science & Engineering.
    Gabrielsson, Erik
    Linköping University, Department of Science and Technology, Physics and Electronics. Linköping University, Faculty of Science & Engineering.
    Tybrandt, Klas
    Linköping University, Department of Science and Technology, Physics and Electronics. Linköping University, Faculty of Science & Engineering. Laboratory of Biosensors and Bioelectronics, Institute for Biomedical Engineering, ETH Zürich, Zürich, Switzerland.
    Berggren, Magnus
    Linköping University, Department of Science and Technology, Physics and Electronics. Linköping University, Faculty of Science & Engineering.
    Organic Bioelectronics: Bridging the Signaling Gap between Biology and Technology2016In: Chemical Reviews, ISSN 0009-2665, E-ISSN 1520-6890, Vol. 116, no 21, p. 13009-13041Article, review/survey (Refereed)
    Abstract [en]

    The electronics surrounding us in our daily lives rely almost exclusively on electrons as the dominant charge carrier. In stark contrast, biological systems rarely use electrons but rather use ions and molecules of varying size. Due to the unique combination of both electronic and ionic/molecular conductivity in conducting and semiconducting organic polymers and small molecules, these materials have emerged in recent decades as excellent tools for translating signals between these two realms and, therefore, providing a means to effectively interface biology with conventional electronics-thus, the field of organic bioelectronics. Today, organic bioelectronics defines a generic platform with unprecedented biological recording and regulation tools and is maturing toward applications ranging from life sciences to the clinic. In this Review, we introduce the field, from its early breakthroughs to its current results and future challenges.

  • 46. Sun, Ke
    et al.
    Shen, Shaohua
    Liang, Yongqi
    Umeå University, Faculty of Science and Technology, Department of Chemistry.
    Burrows, Paul E.
    Mao, Samuel S.
    Wang, Deli
    Enabling silicon for solar-fuel production2014In: Chemical Reviews, ISSN 0009-2665, E-ISSN 1520-6890, Vol. 114, no 17, p. 8662-8719Article, review/survey (Refereed)
  • 47. Svensson, P. H.
    et al.
    Kloo, Lars A.
    KTH, Superseded Departments, Chemistry.
    Synthesis, structure, and bonding in polyiodide and metal iodide-iodine systems2003In: Chemical Reviews, ISSN 0009-2665, E-ISSN 1520-6890, Vol. 103, no 5, p. 1649-1684Article, review/survey (Refereed)
  • 48.
    Vacher, Morgane
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.
    Fernández Galván, Ignacio
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.
    Ding, Bo-Wen
    Schramm, Stefan
    Berraud-Pache, Romain
    Naumov, Pance
    Ferré, Nicolas
    Liu, Ya-Jun
    Navizet, Isabelle
    Roca-Sanjuán, Daniel
    Baader, Wilhelm J.
    Lindh, Roland
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.
    Chemi- and Bioluminescence of Cyclic Peroxides2018In: Chemical Reviews, ISSN 0009-2665, E-ISSN 1520-6890, Vol. 118, no 15, p. 6927-6974Article, review/survey (Refereed)
    Abstract [en]

    Bioluminescence is a phenomenon that has fascinated mankind for centuries. Today the phenomenon and its sibling, chemiluminescence, have impacted society with a number of useful applications in fields like analytical chemistry and medicine, just to mention two. In this review, a molecular-orbital perspective is adopted to explain the chemistry behind chemiexcitation in both chemi- and bioluminescence. First, the uncatalyzed thermal dissociation of 1,2-dioxetane is presented and analyzed to explain, for example, the preference for triplet excited product states and increased yield with larger nonreactive substituents. The catalyzed fragmentation reaction and related details are then exemplified with substituted 1,2-dioxetanone species. In particular, the preference for singlet excited product states in that case is explained. The review also examines the diversity of specific solutions both in Nature and in artificial systems and the difficulties in identifying the emitting species and unraveling the color modulation process. The related subject of excited-state chemistry without light absorption is finally discussed. The content of this review should be an inspiration to human design of new molecular systems expressing unique light-emitting properties. An appendix describing the state-of-the-art experimental and theoretical methods used to study the phenomena serves as a complement.

  • 49.
    Verendel, J. Johan
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - BMC.
    Pamies, Oscar
    Dieguez, Montserrat
    Andersson, Pher G.
    Asymmetric Hydrogenation of Olefins Using Chiral Crabtree-type Catalysts: Scope and Limitations2014In: Chemical Reviews, ISSN 0009-2665, E-ISSN 1520-6890, Vol. 114, no 4, p. 2130-2169Article, review/survey (Refereed)
  • 50. Verendel, J. Johan
    et al.
    Pamies, Oscar
    Dieguez, Montserrat
    Andersson, Pher G.
    Stockholm University, Faculty of Science, Department of Organic Chemistry. Univ KwaZulu Natal, Sch Chem, Durban, South Africa.
    Asymmetric Hydrogenation of Olefins Using Chiral Crabtree-type Catalysts: Scope and Limitations2014In: Chemical Reviews, ISSN 0009-2665, E-ISSN 1520-6890, Vol. 114, no 4, p. 2130-2169Article, review/survey (Refereed)
12 1 - 50 of 52
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