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  • 151.
    Lisovskis, Olegs
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry. Institute of Solid State Physics, Riga, Latvia.
    DFT modeling of S and N co-doped anatase (101) TiO2 nanotubular photocatalysts for water splitting2015Independent thesis Advanced level (degree of Master (Two Years)), 30 credits / 45 HE creditsStudent thesis
  • 152.
    Liu, Tianfei
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Physical Chemistry.
    Guo, Meiyuan
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.
    Orthaber, Andreas
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Molecular Biomimetics.
    Lomoth, Reiner
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Physical Chemistry.
    Lundberg, Marcus
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.
    Ott, Sascha
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Molecular Biomimetics.
    Hammarström, Leif
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Physical Chemistry.
    Accelerating proton-coupled electron transfer of metal hydrides in catalyst model reactions2018In: Nature Chemistry, ISSN 1755-4330, E-ISSN 1755-4349, Vol. 10, no 8, p. 881-887Article in journal (Refereed)
    Abstract [en]

    Metal hydrides are key intermediates in catalytic proton reduction and dihydrogen oxidation. There is currently much interest in appending proton relays near the metal centre to accelerate catalysis by proton-coupled electron transfer (PCET). However, the elementary PCET steps and the role of the proton relays are still poorly understood, and direct kinetic studies of these processes are scarce. Here, we report a series of tungsten hydride complexes as proxy catalysts, with covalently attached pyridyl groups as proton acceptors. The rate of their PCET reaction with external oxidants is increased by several orders of magnitude compared to that of the analogous systems with external pyridine on account of facilitated proton transfer. Moreover, the mechanism of the PCET reaction is altered by the appended bases. A unique feature is that the reaction can be tuned to follow three distinct PCET mechanisms-electron-first, proton-first or a concerted reaction-with very different sensitivities to oxidant and base strength. Such knowledge is crucial for rational improvements of solar fuel catalysts.

  • 153.
    Lundberg, Marcus
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.
    Studenter som undervisar lär sig på djupet2014In: I stort och smått– med studenten i fokus / [ed] Gunnlaugsson, Geir, Uppsala, 2014, p. 231-239Conference paper (Refereed)
  • 154.
    Lundberg, Marcus
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.
    Borowski, Tomasz
    Polish Acad Sci, Jerzy Haber Inst Catalysis & Surface Chem, PL-30239 Krakow, Poland.
    Oxoferryl species in mononuclear non-heme iron enzymes: biosynthesis, properties and reactivity from a theoretical perspective2013In: Coordination chemistry reviews, ISSN 0010-8545, E-ISSN 1873-3840, Vol. 257, no 1, p. 277-289Article, review/survey (Refereed)
    Abstract [en]

    Mononuclear non-heme iron enzymes perform a wide range of chemical reactions. Still, the catalytic mechanisms are usually remarkably similar, with formation of a key oxoferryl (Fe(IV)=O) intermediate through two well-defined steps. First, two-electron reduction of dioxygen occurs to form a peroxo species, followed by O-O bond cleavage. Even though the peroxo species have different chemical character in various enzyme families, the analogies between different enzymes in the group make it an excellent base for investigating factors that control metal-enzyme catalysis. We have used density-functional theory to model the complete chemical reaction mechanisms of several enzymes, e.g., for aromatic and aliphatic hydroxylation, chlorination, and oxidative ring-closure. Reactivity of the Fe(IV)=O species is discussed with focus on electronic and steric factors determining the preferred reaction path. Various spin states are compared, as well as the two reaction channels that stem from involvement of different frontier molecular orbitals of Fe(IV)=O. Further, the two distinctive species of Fe(IV)=O, revealed by Mossbauer spectroscopy, and possibly relevant for specificity of aliphatic chlorination, can be identified. The stability of the modeling results have been analyzed using a range of approaches, from active-site models to multi-scale models that include classical free-energy contributions. Large effects from an explicit treatment of the protein matrix (similar to 10 kcal/mol) can be observed for O-2 binding, electron-transfer and product release.

  • 155.
    Lundberg, Marcus
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry. Uppsala University.
    Delcey, Mickael G
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.
    Multiconfigurational Approach to X-ray Spectroscopy of Transition Metal Complexes2019In: Transition Metals in Coordination Environments: Computational chemistry and catalysis viewpoints / [ed] Ewa Broclawik; Tomasz Borowski; Mariusz Radoń, Springer, 2019Chapter in book (Refereed)
    Abstract [en]

    Close correlation between theoretical modeling and experimental spectroscopy allows for identification of the electronic and geometric structure of a system through its spectral fingerprint. This is can be used to verify mechanistic proposals and is a valuable complement to calculations of reaction mechanisms using the total energy as the main criterion. For transition metal systems, X-ray spectroscopy offers a unique probe because the core-excitation energies are element specific, which makes it possible to focus on the catalytic metal. The core hole is atom-centered and sensitive to the local changes in the electronic structure, making it useful for redox active catalysts. The possibility to do time-resolved experiments also allows for rapid detection of metastable intermediates. Reliable fingerprinting requires a theoretical model that is accurate enough to distinguish between different species and multiconfigurational wavefunction approaches have recently been extended to model a number of X-ray processes of transition metal complexes. Compared to ground-state calculations, modeling of X-ray spectra is complicated by the presence of the core hole, which typically leads to multiple open shells and large effects of spin–orbit coupling. This chapter describes how these effects can be accounted for with a multiconfigurational approach and outline the basic principles and performance. It is also shown how a detailed analysis of experimental spectra can be used to extract additional information about the electronic structure.

  • 156.
    Lundberg, Marcus
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.
    Wernet, Philippe
    Resonant Inelastic X-ray Scattering (RIXS) Studies in Chemistry:: Present and Future2019In: Synchrotron Light Sources and Free-Electron Lasers: Accelerator Physics, Instrumentation and Science Applications / [ed] Jaeschke, E., Khan, S., Schneider, J.R., Hastings, J.B., Springer, 2019, 2Chapter in book (Refereed)
    Abstract [en]

    This chapter illustrates how resonant inelastic x-ray scattering (RIXS) is used to address questions in chemistry, with special focus on the electronic structure and catalytic activity of first row transition metals. RIXS is a two-photon process that is the x-ray equivalent of resonance Raman spectroscopy. The final states correspond to vibrational, valence electronic or even core excitations. In addition to the advantages of a local element-selective x-ray spectroscopic probe, RIXS gives new information compared to single-photon x-ray absorption and x-ray emission experiments. Metal L-edge RIXS shows intense metal-centered ligand- field transitions, even in cases where they are spin or parity forbidden in optical absorption spectroscopy. By selecting different resonances by appropriately tuning the incident energy, it is possible to isolate different ligand-field and charge-transfer transitions. The observation of a large number of electronic states that can be properly assigned, sometimes with the help of theoretical methods, gives novel opportunities to quantify metal-ligand interactions and their contributions to reactivity. RIXS in the K pre-edge can be used to obtain L- and M-edge like spectra including insight into charge-transfer excitations all with the advantages of a hard x-ray probe. Finally, it is shown how time-resolved RIXS down to the femtosecond timescale probes the orbitals of transient reaction intermediates. The usefulness of RIXS in chemistry is shown for a diverse set of systems, including coordination complexes, metal enzymes, and nanoparticles.

  • 157. Manni, Giovanni Li
    et al.
    Ma, Dongxia
    Aquiliante, Francesco
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.
    Olsen, Jeppe
    Gagliardi, Laura
    SplitGAS Method for Strong Correlation and the Challenging Case of Cr-22013In: Journal of Chemical Theory and Computation, ISSN 1549-9618, E-ISSN 1549-9626, Vol. 9, no 8, p. 3375-3384Article in journal (Refereed)
    Abstract [en]

    A new multiconfigurational quantum chemical method, SplitGAS, is presented. The configuration interaction expansion, generated from a generalized active space, GAS, wave function is split in two parts, a principal part containing the most relevant configurations and an extended part containing less relevant, but not negligible, configurations. The partition is based on an orbital criterion. The SplitGAS method has been employed to study the HF, N-2, and Cr-2 molecules. The results on these systems, especially on the challenging, multiconfigurational Cr-2 molecule, are satisfactory. While SplitGAS is comparable with the GASSCF method in terms of memory requirements, it performs better than the complete active space method followed by second-order perturbation theory, CASPT2, in terms of equilibrium bond length, dissociation energy, and vibrational properties.

  • 158. Manni, Giovanni Li
    et al.
    Ma, Dongxia
    Vogiatzis, Konstantinos
    Aquilante, Francesco
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.
    Gagliardi, Laura
    Olsen, Jeppe
    New methods for strong correlation and the challenging case of the Cr dimer2014In: Abstract of Papers of the American Chemical Society, ISSN 0065-7727, Vol. 248Article in journal (Other academic)
  • 159.
    Marazzi, Marco
    et al.
    Univ Lorraine Nancy, SRSMC, Theorie Modelisat Simulat, Blvd Aiguillettes, F-54000 Nancy, France.;Univ Vienna, Inst Theoret Chem, Wahringer Str 17, A-1090 Vienna, Austria..
    Mai, Sebastian
    CNRS, SRSMC, Theorie Modelisat Simulat, Blvd Aiguillettes, Nancy, France..
    Roca-Sanjuan, Daniel
    Univ Valencia, Inst Ciencia Mol, POB 22085, ES-46071 Valencia, Spain..
    Delcey, Mickael G.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry. Uppsala Univ, UC3, S-75105 Uppsala, Sweden..
    Lindh, Roland
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry. Uppsala Univ, UC3, S-75105 Uppsala, Sweden..
    Gonzalez, Leticia
    CNRS, SRSMC, Theorie Modelisat Simulat, Blvd Aiguillettes, Nancy, France..
    Monari, Antonio
    Univ Lorraine Nancy, SRSMC, Theorie Modelisat Simulat, Blvd Aiguillettes, F-54000 Nancy, France.;Univ Vienna, Inst Theoret Chem, Wahringer Str 17, A-1090 Vienna, Austria..
    Benzophenone Ultrafast Triplet Population: Revisiting the Kinetic Model by Surface-Hopping Dynamics2016In: Journal of Physical Chemistry Letters, ISSN 1948-7185, E-ISSN 1948-7185, Vol. 7, no 4, p. 622-626Article in journal (Refereed)
    Abstract [en]

    The photochemistry of benzophenone, a paradigmatic organic molecule for photosensitization, was investigated by means of surface-hopping ab initio molecular dynamics. Different mechanisms were found to be relevant within the first 600 fs after excitation; the long debated direct (S-1 -> T-1) and indirect (S-1 -> T-2 -> T-1) mechanisms for population of the low-lying triplet state are both possible, with the latter being prevalent. Moreover, we established the existence of a kinetic equilibrium between the two triplet states, never observed before. This fact implies that a significant fraction of the overall population resides in T-2, eventually allowing one to revisit the usual spectroscopic assignment proposed by transient absorption spectroscopy. This finding is of particular interest for photocatalysis as well as for DNA damages studies because both T-1 and T-2 channels are, in principle, available for benzophenone-mediated photoinduced energy transfer toward DNA.

  • 160. Marazzi, Marco
    et al.
    Navizet, Isabelle
    Lindh, Roland
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theortical Chemistry.
    Frutos, Luis Manuel
    Photostability Mechanisms in Human gamma B-Crystallin: Role of the Tyrosine Corner Unveiled by Quantum Mechanics and Hybrid Quantum Mechanics/Molecular Mechanics Methodologies2012In: Journal of Chemical Theory and Computation, ISSN 1549-9618, E-ISSN 1549-9626, Vol. 8, no 4, p. 1351-1359Article in journal (Refereed)
    Abstract [en]

    The tyrosine corner is proposed as a featured element to enhance photostability in human gamma B-crystallin when exposed to UV irradiation. Different ultrafast processes were studied by multiconfigurational quantum chemistry coupled to molecular mechanics: photoinduced singlet singlet energy, electron and proton transfer, as well as population and evolution of triplet states. The minimum energy paths indicate two possible UV photoinduced events: forward backward proton-coupled electron transfer providing to the system a mechanism for ultrafast internal conversion, and energy transfer, leading to fluorescence or phosphorescence. The obtained results are in agreement with the available experimental data, being in line with the proposed photoinduced processes for the different tyrosine environments within gamma B-crystallin.

  • 161.
    Marcos, Rocio
    et al.
    KTH Royal Inst Technol, Div Theoret Chem & Biol, Sch Biotechnol, SE-10691 Stockholm, Sweden..
    Xue, Liqin
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry. KTH Royal Inst Technol, Div Theoret Chem & Biol, Sch Biotechnol, SE-10691 Stockholm, Sweden..
    Sanchez-de-Armas, Rocio
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. KTH Royal Inst Technol, Div Theoret Chem & Biol, Sch Biotechnol, SE-10691 Stockholm, Sweden..
    Ahlquist, Marten S. G.
    KTH Royal Inst Technol, Div Theoret Chem & Biol, Sch Biotechnol, SE-10691 Stockholm, Sweden..
    Bicarbonate Hydrogenation Catalyzed by Iron: How the Choice of Solvent Can Reverse the Reaction2016In: ACS Catalysis, ISSN 2155-5435, E-ISSN 2155-5435, Vol. 6, no 5, p. 2923-2929Article in journal (Refereed)
    Abstract [en]

    Here we report a mechanism study of the hydrogenation of bicarbonate by tetradentate phosphines iron-complexes. It is an extension of our recent study on the reverse reaction by the same type of complexes [Chem.-Eur. J. 2013, 19, 11869], with special emphasis herein on the effects of the choice of solvent. By using density functional theory we have located the most plausible mechanism and have found remarkable effects of the solvent on the reversibility of this reaction. We predict that the solvent used in experiment, MeOH, for the hydrogenation of bicarbonate to formate could be replaced to enhance the activity of the system. There is a direct correlation of the solubility of the base to favor or disfavor the hydrogenation of bicarbonate to formate.

  • 162.
    Martín, M. Elena
    et al.
    University of Extremadura.
    Sánchez, M. Luz
    University of Extremadura.
    Muñoz-Losa, Aurora
    University of Extremadura.
    Fdez. Galván, Ignacio
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.
    Aguilar, Manuel A.
    University of Extremadura.
    Accelerating QM/MM Calculations by Using the Mean Field Approximation2015In: Quantum Modeling of Complex Molecular Systems / [ed] Jean-Louis Rivail, Manuel Ruiz-Lopez, Xavier Assfeld, Springer, 2015, p. 135-152Chapter in book (Other academic)
    Abstract [en]

    It is well known that solvents can modify the frequency and intensity of the solute spectral bands, the thermodynamics and kinetics of chemical reactions, the strength of molecular interactions or the fate of solute excited states. The theoretical study of solvent effects is quite complicated since the presence of the solvent introduces additional difficulties with respect to the study of analogous problems in gas phase. The mean field approximation (MFA) is used for many of the most employed solvent effect theories as it permits to reduce the computational cost associated to the study of processes in solution. In this chapter we revise the performance of ASEP/MD, a quantum mechanics/molecular mechanics method developed in our laboratory that makes use of this approximation. It permits to combine state of the art calculations of the solute electron distribution with a detailed, microscopic, description of the solvent. As examples of application of the method we study solvent effects on the absorption spectra of some molecules involved in photoisomerization processes of biological systems.

  • 163. Merlot, Patrick
    et al.
    Kjaergaard, Thomas
    Helgaker, Trygve
    Lindh, Roland
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.
    Aquilante, Francesco
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.
    Reine, Simen
    Pedersen, Thomas Bondo
    Attractive electron-electron interactions within robust local fitting approximations2013In: Journal of Computational Chemistry, ISSN 0192-8651, E-ISSN 1096-987X, Vol. 34, no 17, p. 1486-1496Article in journal (Refereed)
    Abstract [en]

    An analysis of Dunlap's robust fitting approach reveals that the resulting two-electron integral matrix is not manifestly positive semidefinite when local fitting domains or non-Coulomb fitting metrics are used. We present a highly local approximate method for evaluating four-center two-electron integrals based on the resolution-of-the-identity (RI) approximation and apply it to the construction of the Coulomb and exchange contributions to the Fock matrix. In this pair-atomic resolution-of-the-identity (PARI) approach, atomic-orbital (AO) products are expanded in auxiliary functions centered on the two atoms associated with each product. Numerical tests indicate that in 1% or less of all HartreeFock and KohnSham calculations, the indefinite integral matrix causes nonconvergence in the self-consistent-field iterations. In these cases, the two-electron contribution to the total energy becomes negative, meaning that the electronic interaction is effectively attractive, and the total energy is dramatically lower than that obtained with exact integrals. In the vast majority of our test cases, however, the indefiniteness does not interfere with convergence. The total energy accuracy is comparable to that of the standard Coulomb-metric RI method. The speed-up compared with conventional algorithms is similar to the RI method for Coulomb contributions; exchange contributions are accelerated by a factor of up to eight with a triple-zeta quality basis set. A positive semidefinite integral matrix is recovered within PARI by introducing local auxiliary basis functions spanning the full AO product space, as may be achieved by using Cholesky-decomposition techniques. Local completion, however, slows down the algorithm to a level comparable with or below conventional calculations. 

  • 164.
    Milne, Chris J.
    et al.
    Paul Scherrer Inst, Villigen, Switzerland..
    Weber, Peter M.
    Brown Univ, Providence, RI 02912 USA..
    Kowalewski, Markus
    Univ Calif Irvine, Irvine, CA USA..
    Marangos, Jon P.
    Imperial Coll, London, England..
    Johnson, Allan S.
    Imperial Coll, London, England..
    Forbes, Ruaridh
    UCL, London, England..
    Worner, Hans Jakob
    Eidgenoss Tech Hsch Zuerich, Zurich, Switzerland..
    Rolles, Daniel
    Kansas State Univ, Manhattan, KS 66506 USA..
    Townsend, Dave
    Heriot Watt Univ, Edinburgh, Midlothian, Scotland..
    Schalk, Oliver
    Stockholm Univ, Stockholm, Sweden..
    Mai, Sebastian
    Univ Vienna, Vienna, Austria..
    Vacher, Morgane
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.
    Miller, R. J. Dwayne
    Max Planck Inst Struct & Dynam Matter, Berlin, Germany..
    Centurion, Martin
    Univ Nebraska, Lincoln, NE 68583 USA..
    Vibok, Agnes
    ELI HU Nonprofit Ltd, Budapest, Hungary..
    Domcke, Wolfgang
    Tech Univ Munich, Munich, Germany..
    Cireasa, Raluca
    Inst Sci Mol Orsay, Orsay, France..
    Ueda, Kiyoshi
    Tohoku Univ, Sendai, Miyagi, Japan..
    Bencivenga, Filippo
    Elettra Sincrotrone Trieste SCpA, Basovizza, Italy..
    Neumark, Daniel M.
    Univ Calif Berkeley, Berkeley, CA 94720 USA..
    Stolow, Albert
    Univ Ottawa, Ottawa, ON, Canada..
    Rudenko, Artem
    Kansas State Univ, Manhattan, KS 66506 USA..
    Kirrander, Adam
    Univ Edinburgh, Edinburgh, Midlothian, Scotland..
    Dowek, Danielle
    Inst Sci Mol Orsay, Orsay, France..
    Martin, Fernando
    Univ Autonoma Madrid, Madrid, Spain..
    Ivanov, Misha
    Dahlstrom, Jan Marcus
    Stockholm Univ, Stockholm, Sweden..
    Dudovich, Nirit
    Weizmann Inst Sci, Rehovot, Israel..
    Mukamel, Shaul
    Univ Calif Irvine, Irvine, CA USA..
    Sanchez-Gonzalez, Alvaro
    Imperial Coll, London, England..
    Minitti, Michael P.
    SLAC Natl Accelerator Lab, Menlo Pk, CA USA..
    Austin, Dane R.
    Imperial Coll, London, England..
    Kimberg, Victor
    Royal Inst Technol, Karlsruhe, Germany..
    Masin, Zdenek
    Max Born Inst, Berlin, Germany..
    Attosecond processes and X-ray spectroscopy: general discussion2016In: Faraday discussions (Online), ISSN 1359-6640, E-ISSN 1364-5498, Vol. 194, p. 427-462Article in journal (Refereed)
  • 165.
    Nakai, Hiromi
    et al.
    Waseda University.
    Yoshizawa, Kazunari
    Kyusyu University.
    Ando, Koji
    Kyoto University.
    Nakajima, Takahito
    Riken.
    Brändas, Erkki
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.
    Special Issue: Seventh Congress of the International Societyfor Theoretical Chemical Physics2011In: International Journal of Quantum Chemistry, ISSN 0020-7608, E-ISSN 1097-461X, Vol. 113, p. 171-172Article, review/survey (Refereed)
    Abstract [en]

    This volume collects 58 selected papers from the scientific contributions presented at the Seventh Congress of the International Society for Theoretical Chemical Physics (ISTCP-VII), organized by the team led by Professor Hiromi Nakai in Waseda, Tokyo, Japan, from September 2 to 8, 2011. The participants, 431 scientists from 32 countries/regions, presented novel concepts and methodologies in the fields of theoretical chemistry and physics, their application to physical/chemical phenomena, and discussed not only the insights obtained by the obtained by the presentations but also the new frontiers and future perspectives in the fields.

  • 166. Navizet, Isabelle
    et al.
    Liu, Ya-Jun
    Ferre, Nicolas
    Chen, Shu-Feng
    Xiao, Hong-Yan
    Lindh, Roland
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.
    Light emission in firefly: a theoretical study2012In: Luminescence (Chichester, England Print), ISSN 1522-7235, E-ISSN 1522-7243, Vol. 27, no 2, p. 146-146Article in journal (Other academic)
  • 167. Navizet, Isabelle
    et al.
    Liu, Ya-Jun
    Ferre, Nicolas
    Roca Sanjuán, Daniel
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.
    Delcey, Mickaël
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.
    Lindh, Roland
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.
    The chemistry of bioluminescence: an analysis of chemical functionalities2012In: Luminescence (Chichester, England Print), ISSN 1522-7235, E-ISSN 1522-7243, Vol. 27, no 2, p. 146-146Article in journal (Other academic)
  • 168. Navizet, Isabelle
    et al.
    Roca-Sanjuán, Daniel
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.
    Yue, Ling
    Liu, Ya-Jun
    Ferré, Nicolas
    Lindh, Roland
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.
    Are the Bio- and Chemiluminescence States of the Firefly Oxyluciferin the Same as the Fluorescence State?2013In: Photochemistry and Photobiology, ISSN 0031-8655, E-ISSN 1751-1097, Vol. 89, no 2, p. 319-325Article in journal (Refereed)
    Abstract [en]

    A usual strategy in both experimental and theoretical studies on bio- and chemiluminescence is to analyze the fluorescent properties of the bio- and chemiluminescence reaction product. Recent findings in a coelenteramide and Cypridina oxyluciferin model arise a concern on the validity of this procedure, showing that the light emitters in each of these luminescent processes might differ. Here, the thermal decomposition path of the firefly dioxetanone and the light emission states of the Firefly oxyluciferin responsible for the bio-, chemiluminescence, and fluorescence of the molecule are characterized using ab initio quantum chemistry and hybrid quantum chemistry/molecular mechanics methods to determine if the scenario found in the coelenteramide and Cypridina oxyluciferin study does also apply to the Firefly bioluminescent systems. The results point out to a unique emission state in the bio-, chemiluminescence, and fluorescence phenomena of the Firefly oxyluciferin and, therefore, using fluorescence properties of this system is reasonable.

  • 169.
    Nishikawa, Kiyoshi
    et al.
    Kanazawa University.
    Maruani, Jean
    CNRS & UPMC.
    Brändas, Erkki
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.
    Delgado-Barrio, Gerardo
    CSIC, Spain.
    Piecuch, Piotr
    Michigan State University.
    Preface: Advances in Quantum Methods and Applications in Chemistry and Phyics2012Book (Refereed)
  • 170.
    Nishimoto, Yoshio
    et al.
    Nagoya Univ, Dept Chem, Nagoya, Aichi 4648602, Japan; Nagoya Univ, Res Ctr Mat Sci, Nagoya, Aichi 4648602, Japan.
    Yoshikawa, Hirofumi
    Nagoya Univ, Dept Chem, Nagoya, Aichi 4648602, Japan; Nagoya Univ, Res Ctr Mat Sci, Nagoya, Aichi 4648602, Japan.
    Awaga, Kunio
    Nagoya Univ, Dept Chem, Nagoya, Aichi 4648602, Japan; Nagoya Univ, Res Ctr Mat Sci, Nagoya, Aichi 4648602, Japan.
    Lundberg, Marcus
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.
    Irle, Stephan
    Nagoya Univ, Dept Chem, Nagoya, Aichi 4648602, Japan; Nagoya Univ, Res Ctr Mat Sci, Nagoya, Aichi 4648602, Japan; Nagoya Univ, Inst Transformat Biomol WPI ITbM, Nagoya, Aichi 4648602, Japan.
    Theoretical investigation of molecular and electronic structure changes of the molecular magnet Mn-12 cluster upon super-reduction2014In: Physica Status Solidi. Rapid Research Letters, ISSN 1862-6254, E-ISSN 1862-6270, Vol. 8, no 6, p. 517-521Article in journal (Refereed)
    Abstract [en]

    Density functional theory calculations on the neutral [Mn-12](0) molecular magnet and super-reduced [Mn-12](8-) cluster were employed to investigate the experimental geometrical changes observed during discharging in a molecular cluster battery. It was found that for relevant low-spin states the eight electrons added in [Mn-12](8-) are mainly added to the outer eight Mn atoms, causing elongation of the bonds between outer Mn and their surrounding O atoms, while the inner Mn-4 cluster is less affected by the reduction. [GRAPHICS] Schematic representation of the spin density of the neutral [Mn-12](0) cluster and its super-reduced state [Mn-12](8-), for which several possible spin states were found.

  • 171.
    Norell, Jesper
    et al.
    Stockholm Univ, Dept Phys, Stockholm, Sweden.
    Jay, Raphael
    Univ Potsdam, Inst Phys & Astron, Potsdam, Germany.
    Hantschmann, Markus
    Helmholtz Zentrum Berlin, Berlin, Germany.
    Eckert, Sebastian
    Helmholtz Zentrum Berlin, Berlin, Germany;Univ Potsdam, Inst Phys & Astron, Potsdam, Germany.
    Guo, Meiyuan
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.
    Gaffney, Kelly
    Stanford Univ, SLAC Natl Accelerator Lab, Palo Alto, CA 94304 USA.
    Wernet, Philippe
    Helmholtz Zentrum Berlin, Berlin, Germany.
    Lundberg, Marcus
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.
    Foehlisch, Alexander
    Helmholtz Zentrum Berlin, Berlin, Germany;Univ Potsdam, Inst Phys & Astron, Potsdam, Germany.
    Odelius, Michael
    Stockholm Univ, Dept Phys, Stockholm, Sweden.
    Fingerprints of electronic, spin and structural dynamics from resonant inelastic soft x-ray scattering in transient photo-chemical species2018In: Abstract of Papers of the American Chemical Society, ISSN 0065-7727, Vol. 256Article in journal (Other academic)
  • 172.
    Norell, Jesper
    et al.
    Stockholm Univ, AlbaNova Univ Ctr, Dept Phys, SE-10691 Stockholm, Sweden.
    Jay, Raphael M.
    Univ Potsdam, Inst Phys & Astron, Karl Liebknecht Str 32, D-14476 Potsdam, Germany.
    Hantschmann, Markus
    Helmholtz Zentrum Berlin Mat & Energie GmbH, Inst Methods & Instrumentat Synchrotron Radiat Re, D-12489 Berlin, Germany.
    Eckert, Sebastian
    Univ Potsdam, Inst Phys & Astron, Karl Liebknecht Str 32, D-14476 Potsdam, Germany;Helmholtz Zentrum Berlin Mat & Energie GmbH, Inst Methods & Instrumentat Synchrotron Radiat Re, D-12489 Berlin, Germany.
    Guo, Meiyuan
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.
    Gaffney, Kelly J.
    Stanford Univ, SLAC Natl Accelerator Lab, PULSE Inst, Menlo Pk, CA 94025 USA;SLAC Natl Accelerator Lab, Stanford Synchrotron Radiat Lightsource, Menlo Pk, CA 94025 USA.
    Wernet, Philippe
    Helmholtz Zentrum Berlin Mat & Energie GmbH, Inst Methods & Instrumentat Synchrotron Radiat Re, D-12489 Berlin, Germany.
    Lundberg, Marcus
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry. Univ Siena, Dept Biotechnol Chem & Pharm, Via A Moro 2, I-53100 Siena, Italy.
    Foehlisch, Alexander
    Univ Potsdam, Inst Phys & Astron, Karl Liebknecht Str 32, D-14476 Potsdam, Germany;Helmholtz Zentrum Berlin Mat & Energie GmbH, Inst Methods & Instrumentat Synchrotron Radiat Re, D-12489 Berlin, Germany.
    Odelius, Michael
    Stockholm Univ, AlbaNova Univ Ctr, Dept Phys, SE-10691 Stockholm, Sweden.
    Fingerprints of electronic, spin and structural dynamics from resonant inelastic soft X-ray scattering in transient photo-chemical species2018In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 20, no 10, p. 7243-7253Article in journal (Refereed)
    Abstract [en]

    We describe how inversion symmetry separation of electronic state manifolds in resonant inelastic soft X-ray scattering (RIXS) can be applied to probe excited-state dynamics with compelling selectivity. In a case study of Fe L-3-edge RIXS in the ferricyanide complex Fe(CN)(6)(3-), we demonstrate with multi-configurational restricted active space spectrum simulations how the information content of RIXS spectral fingerprints can be used to unambiguously separate species of different electronic configurations, spin multiplicities, and structures, with possible involvement in the decay dynamics of photo-excited ligand-to-metal charge-transfer. Specifically, we propose that this could be applied to confirm or reject the presence of a hitherto elusive transient Quartet species. Thus, RIXS offers a particular possibility to settle a recent controversy regarding the decay pathway, and we expect the technique to be similarly applicable in other model systems of photo-induced dynamics.

  • 173.
    Orr-Ewing, Andrew J.
    et al.
    Univ Bristol, Bristol, Avon, England..
    Verlet, Jan R. R.
    Univ Durham, Durham, England..
    Penfold, Tom J.
    Newcastle Univ, Newcastle Upon Tyne, Tyne & Wear, England..
    Minns, Russell S.
    Univ Southampton, Southampton, Hants, England..
    Minitti, Michael P.
    SLAC Natl Accelerator Lab, Menlo Pk, CA USA..
    Solling, Theis I.
    Univ Copenhagen, Copenhagen, Denmark..
    Schalk, Oliver
    Stockholm Univ, Stockholm, Sweden..
    Kowalewski, Markus
    Univ Calif Irvine, Irvine, CA USA..
    Marangos, Jon P.
    Imperial Coll, London, England..
    Robb, Michael A.
    Imperial Coll, London, England..
    Johnson, Allan S.
    Imperial Coll, London, England..
    Worner, Hans Jakob
    Eidgenoss Tech Hsch Zuerich, Zurich, Switzerland..
    Shalashilin, Dmitrii V.
    Univ Leeds, Leeds, W Yorkshire, England..
    Miller, R. J. Dwayne
    Max Planck Inst Struct & Dynam Matter, Berlin, Germany..
    Domcke, Wolfgang
    Tech Univ Munich, Munich, Germany..
    Ueda, Kiyoshi
    Tohoku Univ, Sendai, Miyagi, Japan..
    Weber, Peter M.
    Brown Univ, Providence, RI 02912 USA..
    Cireasa, Raluca
    Inst Sci Mol Orsay, Orsay, France..
    Vacher, Morgane
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.
    Roberts, Gareth M.
    Univ Bristol, Bristol, Avon, England..
    Decleva, Piero
    Univ Trieste, Trieste, Italy..
    Bencivenga, Filippo
    Elettra Sincrotrone Trieste SCpA, Basovizza, Italy..
    Neumark, Daniel M.
    Univ Calif Berkeley, Berkeley, CA 94720 USA..
    Gessner, Oliver
    Lawrence Berkeley Natl Lab, Berkeley, CA USA..
    Stolow, Albert
    Univ Ottawa, Ottawa, ON, Canada..
    Mishra, Pankaj Kumar
    Univ Hamburg, Hamburg, Germany..
    Polyak, Iakov
    Imperial Coll, London, England..
    Baeck, Kyoung Koo
    Gangneung Wonju Natl Univ, Kangnung, South Korea..
    Kirrander, Adam
    Univ Edinburgh, Edinburgh, Midlothian, Scotland..
    Dowek, Danielle
    Inst Sci Mol Orsay, Orsay, France..
    Jimenez-Galan, Alvaro
    Max Born Inst, Berlin, Germany..
    Martin, Fernando
    Univ Autonoma Madrid, Madrid, Spain..
    Mukamel, Shaul
    Univ Calif Irvine, Irvine, CA USA..
    Sekikawa, Taro
    Hokkaido Univ, Sapporo, Hokkaido, Japan..
    Gelin, Maxim F.
    Tech Univ Munich, Munich, Germany..
    Townsend, Dave
    Heriot Watt Univ, Edinburgh, Midlothian, Scotland..
    Makhov, Dmitry V.
    Univ Leeds, Leeds, W Yorkshire, England..
    Neville, Simon P.
    Univ Ottawa, Ottawa, ON, Canada..
    Electronic and non-adiabatic dynamics: general discussion2016In: Faraday discussions (Online), ISSN 1359-6640, E-ISSN 1364-5498, Vol. 194, p. 209-257Article in journal (Refereed)
  • 174.
    Papadakis, Raffaello
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Molecular Biomimetics. Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - BMC.
    Li, Hu
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Applied Materials Sciences.
    Bergman, Joakim
    AstraZeneca R&D, Med Chem KH471, S-43183 Molndal, Sweden.
    Lundstedt, Anna
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - BMC, Organic Chemistry.
    Jorner, Kjell
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Molecular Biomimetics. Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - BMC.
    Ayub, Rabia
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Molecular Biomimetics. Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - BMC.
    Haldar, Soumyajyoti
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Jahn, Burkhard
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - BMC.
    Denisova, Aleksandra
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Molecular Biomimetics. Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - BMC.
    Zietz, Burkhard
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Molecular Biomimetics.
    Lindh, Roland
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Molecular Biomimetics. Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.
    Sanyal, Biplab
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Grennberg, Helena
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - BMC, Organic Chemistry.
    Leifer, Klaus
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Applied Materials Sciences.
    Ottosson, Henrik
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Molecular Biomimetics. Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - BMC.
    Metal-free photochemical silylations and transfer hydrogenations of benzenoid hydrocarbons and graphene2016In: Nature Communications, ISSN 2041-1723, E-ISSN 2041-1723Article in journal (Refereed)
    Abstract [en]

    The first hydrogenation step of benzene, which is endergonic in the electronic ground state (S0), becomes exergonic in the first triplet state (T1). This is in line with Baird’s rule, which tells that benzene is antiaromatic and destabilized in its T1 state and also in its first singlet excited state (S1), opposite to S0, where it is aromatic and remarkably unreactive. Here we utilized this feature to show that benzene and several polycyclic aromatic hydrocarbons (PAHs) to various extents undergo metal-free photochemical (hydro)silylations and transfer-hydrogenations at mild conditions, with the highest yield for naphthalene (photosilylation: 21%). Quantum chemical computations reveal that T1-state benzene is excellent at H-atom abstraction, while COT, aromatic in the T1 and S1 states according to Baird’s rule, is unreactive. Remarkably, also CVD-graphene on SiO2 is efficiently transfer-photohydrogenated using formic acid/water mixtures together with white light or solar irradiation under metal-free conditions.

  • 175.
    Perez, P.
    et al.
    CEA Saclay, Inst Rech Lois Fondamentales Univers, F-91191 Gif Sur Yvette, France..
    Banerjee, D.
    ETH, Inst Particle Phys, CH-8093 Zurich, Switzerland..
    Biraben, F.
    ENS PSL Res Univ, Univ Paris 04, Lab Kastler Brossel, Coll France,UPMC,CNRS, Paris, France..
    Brook-Roberge, D.
    CEA Saclay, Inst Rech Lois Fondamentales Univers, F-91191 Gif Sur Yvette, France..
    Charlton, M.
    Swansea Univ, Dept Phys, Swansea SA2 8PP, W Glam, Wales..
    Clade, P.
    ENS PSL Res Univ, Univ Paris 04, Lab Kastler Brossel, Coll France,UPMC,CNRS, Paris, France..
    Comini, P.
    CEA Saclay, Inst Rech Lois Fondamentales Univers, F-91191 Gif Sur Yvette, France..
    Crivelli, P.
    ETH, Inst Particle Phys, CH-8093 Zurich, Switzerland..
    Dalkarov, O.
    PN Lebedev Phys Inst, Moscow 117924, Russia..
    Debu, P.
    CEA Saclay, Inst Rech Lois Fondamentales Univers, F-91191 Gif Sur Yvette, France..
    Douillet, A.
    ENS PSL Res Univ, CNRS, Univ Paris 04,UPMC, Lab Kastler Brossel,Coll France,Univ Evry Val Ess, Paris, France..
    Dufour, G.
    ENS PSL Res Univ, Univ Paris 04, Lab Kastler Brossel, Coll France,UPMC,CNRS, Paris, France..
    Dupre, P.
    Univ Paris 11, Ctr Sci Nucl & Sci Mat, CNRS UMR8609 IN2P3, Paris, France..
    Eriksson, S.
    Swansea Univ, Dept Phys, Swansea SA2 8PP, W Glam, Wales..
    Froelich, Piotr
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.
    Grandemange, P.
    Univ Paris 11, Ctr Sci Nucl & Sci Mat, CNRS UMR8609 IN2P3, Paris, France..
    Guellati, S.
    ENS PSL Res Univ, Univ Paris 04, Lab Kastler Brossel, Coll France,UPMC,CNRS, Paris, France..
    Guerout, R.
    ENS PSL Res Univ, Univ Paris 04, Lab Kastler Brossel, Coll France,UPMC,CNRS, Paris, France..
    Heinrich, J. M.
    ENS PSL Res Univ, Univ Paris 04, Lab Kastler Brossel, Coll France,UPMC,CNRS, Paris, France..
    Hervieux, P. -A
    Hilico, L.
    ENS PSL Res Univ, CNRS, Univ Paris 04,UPMC, Lab Kastler Brossel,Coll France,Univ Evry Val Ess, Paris, France..
    Husson, A.
    Univ Paris 11, Ctr Sci Nucl & Sci Mat, CNRS UMR8609 IN2P3, Paris, France..
    Indelicato, P.
    ENS PSL Res Univ, Univ Paris 04, Lab Kastler Brossel, Coll France,UPMC,CNRS, Paris, France..
    Jonsell, S.
    Stockholm Univ, Dept Phys, SE-10691 Stockholm, Sweden..
    Karr, J. -P
    Khabarova, K.
    PN Lebedev Phys Inst, Moscow 117924, Russia..
    Kolachevsky, N.
    PN Lebedev Phys Inst, Moscow 117924, Russia..
    Kuroda, N.
    Univ Tokyo, Inst Phys, Meguro Ku, Tokyo 1538902, Japan..
    Lambrecht, A.
    ENS PSL Res Univ, Univ Paris 04, Lab Kastler Brossel, Coll France,UPMC,CNRS, Paris, France..
    Leite, A. M. M.
    CEA Saclay, Inst Rech Lois Fondamentales Univers, F-91191 Gif Sur Yvette, France..
    Liszkay, L.
    CEA Saclay, Inst Rech Lois Fondamentales Univers, F-91191 Gif Sur Yvette, France..
    Lunney, D.
    Univ Paris 11, Ctr Sci Nucl & Sci Mat, CNRS UMR8609 IN2P3, Paris, France..
    Madsen, N.
    Swansea Univ, Dept Phys, Swansea SA2 8PP, W Glam, Wales..
    Manfredi, G.
    Inst Phys & Chim Mat Strasbourg, F-67037 Strasbourg, France..
    Mansoulie, B.
    CEA Saclay, Inst Rech Lois Fondamentales Univers, F-91191 Gif Sur Yvette, France..
    Matsuda, Y.
    Univ Tokyo, Inst Phys, Meguro Ku, Tokyo 1538902, Japan..
    Mohri, A.
    Kyoto Univ, Grad Sch Human & Environm Studies, Kyoto, Japan..
    Mortensen, T.
    Univ Paris 11, Ctr Sci Nucl & Sci Mat, CNRS UMR8609 IN2P3, Paris, France..
    Nagashima, Y.
    Tokyo Univ Sci, Dept Phys, Shinjuku Ku, Tokyo 1628601, Japan..
    Nesvizhevsky, V.
    Inst Max Von Laue Paul Langevin ILL, F-38042 Grenoble, France..
    Nez, F.
    ENS PSL Res Univ, Univ Paris 04, Lab Kastler Brossel, Coll France,UPMC,CNRS, Paris, France..
    Regenfus, C.
    ETH, Inst Particle Phys, CH-8093 Zurich, Switzerland..
    Rey, J. -M
    Reymond, J. -M
    Reynaud, S.
    ENS PSL Res Univ, Univ Paris 04, Lab Kastler Brossel, Coll France,UPMC,CNRS, Paris, France..
    Rubbia, A.
    ETH, Inst Particle Phys, CH-8093 Zurich, Switzerland..
    Sacquin, Y.
    CEA Saclay, Inst Rech Lois Fondamentales Univers, F-91191 Gif Sur Yvette, France..
    Schmidt-Kaler, F.
    Johannes Gutenberg Univ Mainz, D-55128 Mainz, Germany..
    Sillitoe, N.
    ENS PSL Res Univ, Univ Paris 04, Lab Kastler Brossel, Coll France,UPMC,CNRS, Paris, France..
    Staszczak, M.
    Narodowe Ctr Badan Jadrowych, PL-05400 Otwock, Swierk, Poland..
    Szabo-Foster, C. I.
    ENS PSL Res Univ, Univ Paris 04, Lab Kastler Brossel, Coll France,UPMC,CNRS, Paris, France..
    Torii, H.
    Univ Tokyo, Inst Phys, Meguro Ku, Tokyo 1538902, Japan..
    Vallage, B.
    CEA Saclay, Inst Rech Lois Fondamentales Univers, F-91191 Gif Sur Yvette, France..
    Valdes, M.
    Inst Phys & Chim Mat Strasbourg, F-67037 Strasbourg, France..
    Van der Werf, D. P.
    Swansea Univ, Dept Phys, Swansea SA2 8PP, W Glam, Wales..
    Voronin, A.
    PN Lebedev Phys Inst, Moscow 117924, Russia..
    Walz, J.
    Johannes Gutenberg Univ Mainz, D-55128 Mainz, Germany..
    Wolf, S.
    Johannes Gutenberg Univ Mainz, D-55128 Mainz, Germany..
    Wronka, S.
    Narodowe Ctr Badan Jadrowych, PL-05400 Otwock, Swierk, Poland..
    Yamazaki, Y.
    RIKEN, Atom Phys Lab, Wako, Saitama 3510198, Japan..
    The GBAR antimatter gravity experiment2015In: Hyperfine Interactions, 2015, Vol. 233, no 1-3, p. 21-27Conference paper (Refereed)
    Abstract [en]

    The GBAR project (Gravitational Behaviour of Anti hydrogen at Rest) at CERN, aims to measure the free fall acceleration of ultracold neutral anti hydrogen atoms in the terrestrial gravitational field. The experiment consists preparing anti hydrogen ions (one antiproton and two positrons) and sympathetically cooling them with Be (+) ions to less than 10 mu K. The ultracold ions will then be photo-ionized just above threshold, and the free fall time over a known distance measured. We will describe the project, the accuracy that can be reached by standard techniques, and discuss a possible improvement to reduce the vertical velocity spread.

  • 176.
    Pettersson-Rimgard, Belinda
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Physical Chemistry.
    Föhlinger, Jens
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Physical Chemistry.
    Petersson, Jonas
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Physical Chemistry.
    Lundberg, Marcus
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry. Department of Biotechnology, Chemistry and Pharmacy, Università di Siena, Siena, Italy .
    Zietz, Burkhard
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Physical Chemistry.
    Woys, Ann Marie
    Miller, Stephen A
    Wasielewski, Michael R
    Hammarström, Leif
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Physical Chemistry.
    Ultrafast Interligand Electron Transfer in cis-[Ru(4,4’-dicarboxylate-2,2’-bipyridine)2(NCS)2]4- and Implications for Electron Injection Limitations in Dye Sensitized Solar Cells2018In: Chemical Science, ISSN 2041-6520, Vol. 9, no 41, p. 7958-7967Article in journal (Refereed)
    Abstract [en]

    Interligand electron transfer (ILET) of the lowest metal-to-ligand charge transfer (MLCT) state of N712 (cis-[Ru(dcb)2(NCS)2]4−, where dcb = 4,4′-dicarboxylate-2,2′-bipyridine) in a deuterated acetonitrile solution has been studied by means of femtosecond transient absorption anisotropy in the mid-IR. Time-independent B3LYP density functional calculations were performed to assign vibrational bands and determine their respective transition dipole moments. The transient absorption spectral band at 1327 cm−1, assigned to a symmetric carboxylate stretch, showed significant anisotropy. A rapid anisotropy increase (τ1 ≈ 2 ps) was tentatively assigned to vibrational and solvent relaxation, considering the excess energy available after the excited singlet–triplet conversion. Thereafter, the anisotropy decayed to zero with a time constant τ2 ≈ 240 ps, which was assigned to the rotational correlation time of the complex in deuterated acetonitrile. No other distinctive changes to the anisotropy were observed and the amplitude of the slow component at time zero agrees well with that predicted for a random mixture of MLCT localization on either of the two dcb ligands. The results therefore suggest that MLCT randomization over the two dcb ligands occurs on the sub-ps time scale. This is much faster than proposed by previous reports on the related N3 complex [Benkö et al., J. Phys. Chem. B, 2004, 108, 2862, and Waterland et al., J. Phys. Chem. A, 2001, 105, 4019], but in agreement with that found by Wallin and co-workers [J. Phys. Chem. A, 2005, 109, 4697] for the [Ru(bpy)3]2+ (bpy = 2,2′-bipyridine) complex. This suggests that electron injection from the excited dye into TiO2 in dye-sensitized solar cells is not limited by ILET.

  • 177. Pinjari, Rahul V.
    et al.
    Delcey, Mickaël G
    Guo, Meiyuan
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.
    Odelius, Michael
    Lundberg, Marcus
    Cost and sensitivity of restricted active-space calculations of metal L-edge X-ray absorption spectra2015In: Journal of Computational Chemistry, ISSN 0192-8651, E-ISSN 1096-987XArticle in journal (Refereed)
  • 178.
    Pinjari, Rahul V.
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry. Swami Ramanand Teerth Marathwada Univ, Sch Chem Sci, Nanded 431606, Maharashtra, India.
    Delcey, Mickaël G.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.
    Guo, Meiyuan
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.
    Odelius, Michael
    Stockholm Univ, AlbaNova Univ Ctr, Dept Phys, SE-10691 Stockholm, Sweden.
    Lundberg, Marcus
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.
    Cost and sensitivity of restricted active-space calculations of metal L-edge X-ray absorption spectra2016In: Journal of Computational Chemistry, ISSN 0192-8651, E-ISSN 1096-987X, Vol. 37, no 5, p. 477-486Article in journal (Refereed)
    Abstract [en]

    The restricted active-space (RAS) approach can accurately simulate metal L-edge X-ray absorption spectra of first-row transition metal complexes without the use of any fitting parameters. These characteristics provide a unique capability to identify unknown chemical species and to analyze their electronic structure. To find the best balance between cost and accuracy, the sensitivity of the simulated spectra with respect to the method variables has been tested for two models, [FeCl6](3-) and [Fe(CN)(6)](3-). For these systems, the reference calculations give deviations, when compared with experiment, of 1 eV in peak positions, 30% for the relative intensity of major peaks, and 50% for minor peaks. When compared with these deviations, the simulated spectra are sensitive to the number of final states, the inclusion of dynamical correlation, and the ionization potential electron affinity shift, in addition to the selection of the active space. The spectra are less sensitive to the quality of the basis set and even a double- basis gives reasonable results. The inclusion of dynamical correlation through second-order perturbation theory can be done efficiently using the state-specific formalism without correlating the core orbitals. Although these observations are not directly transferable to other systems, they can, together with a cost analysis, aid in the design of RAS models and help to extend the use of this powerful approach to a wider range of transition metal systems.

  • 179.
    Pinjari, Rahul V.
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.
    Delcey, Mickaël G.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.
    Guo, Meiyuan
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.
    Odelius, Michael
    Stockholm university.
    Lundberg, Marcus
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.
    Cost and stability core restricted active space calculations of L-edge X-ray absorption spectra.Manuscript (preprint) (Other academic)
  • 180.
    Pinjari, Rahul V.
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.
    Delcey, Mickaël G.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.
    Guo, Meiyuan
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.
    Odelius, Michael
    Stockholm Univ, AlbaNova Univ Ctr, Dept Phys, SE-10691 Stockholm, Sweden.
    Lundberg, Marcus
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.
    Restricted active space calculations of L-edge X-ray absorption spectra: From molecular orbitals to multiplet states2014In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 141, no 12, article id 124116Article in journal (Refereed)
    Abstract [en]

    The metal L-edge (2p -> 3d) X-ray absorption spectra are affected by a number of different interactions: electron-electron repulsion, spin-orbit coupling, and charge transfer between metal and ligands, which makes the simulation of spectra challenging. The core restricted active space (RAS) method is an accurate and flexible approach that can be used to calculate X-ray spectra of a wide range of medium-sized systems without any symmetry constraints. Here, the applicability of the method is tested in detail by simulating three ferric (3d(5)) model systems with well-known electronic structure, viz., atomic Fe3+, high-spin [FeCl6](3-) with ligand donor bonding, and low-spin [Fe(CN)(6)](3-) that also has metal backbonding. For these systems, the performance of the core RAS method, which does not require any system-dependent parameters, is comparable to that of the commonly used semi-empirical charge-transfer multiplet model. It handles orbitally degenerate ground states, accurately describes metal-ligand interactions, and includes both single and multiple excitations. The results are sensitive to the choice of orbitals in the active space and this sensitivity can be used to assign spectral features. A method has also been developed to analyze the calculated X-ray spectra using a chemically intuitive molecular orbital picture.

  • 181.
    Piszczatowski, Konrad
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.
    Voronin, A.
    Froelich, Piotr
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.
    Four-body calculations of elastic scattering in H-H collisions2014In: Hyperfine Interactions, ISSN 0304-3843, E-ISSN 1572-9540, Vol. 228, no 1-3, p. 85-89Article in journal (Refereed)
    Abstract [en]

    We present a nonadiabatic treatment of the hydrogen-antihydrogen system. The technique used to describe H- H collisions is based on the coupled rearrangement channels method. Within this approach the total, nonadiabatic wave function of the system is divided into two parts: an inner and an outer one. To describe the inner part a set of square-integrable 4-body functions is used. These functions are obtained by a diagonalization of the total Hamiltonian projected on a chosen L2 subspace, they explicitly contain components of various arrangement channels expressed in terms of corresponding Jacobi coordinates. The outer part of the total wave function reflects its asymptotic character. Our procedure leads to the system of non-local integro-differential equations that are solved iteratively and simultaneously determine both the shape of the outer part of the wave function and the coefficients in the four-body expansion of the inner part. Using this formalism we perform the one-channel calculation of the elastic scattering to obtain the S-matrix and nonadiabatic scattering length.

  • 182.
    Piszczatowski, Konrad
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström.
    Voronin, Alexei
    Froelich, Piotr
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.
    Nonadiabatic treatment of hydrogen-antihydrogen collisions2014In: Physical Review A. Atomic, Molecular, and Optical Physics, ISSN 1050-2947, E-ISSN 1094-1622, Vol. 89, no 6, p. 062703-Article in journal (Refereed)
    Abstract [en]

    We present a nonadiabatic treatment of the hydrogen-antihydrogen system. The technique used to describe H-(H) over bar collisions is based on the coupled-rearrangement-channel method. Within this approach the total, nonadiabatic wave function of the system is divided into two parts: an inner and an outer one. To describe the inner part a set of square-integrable four-body functions is used. These functions are obtained by a diagonalization of the total Hamiltonian projected on a chosen L-2 subspace; they explicitly contain components of various arrangement channels expressed in terms of corresponding Jacobi coordinates. The outer part of the total wave function reflects its asymptotic character. Our procedure leads to a system of nonlocal integrodifferential equations that are solved iteratively and simultaneously determine the outer part of the solution and the coefficients in the four-body expansion of the inner part. To solve these equations the compact fine difference method was applied. Using this formalism we perform a one-channel calculation of the elastic scattering to obtain the S matrix, the nonadiabatic scattering length, and the cross section for the low-energy elastic scattering in the H-(H) over bar channel.

  • 183. Polyak, Iakov
    et al.
    Jenkins, Andrew J.
    Vacher, Morgane
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.
    Bouduban, Marine E. F.
    Bearpark, Michael J.
    Robb, Michael A.
    Charge migration engineered by localisation: electron-nuclear dynamics in polyenes and glycine2018In: Molecular Physics, ISSN 0026-8976, E-ISSN 1362-3028, Vol. 116, no 19-20, p. 2474-2489Article in journal (Refereed)
    Abstract [en]

    We demonstrate that charge migration can be ‘engineered’ in arbitrary molecular systems if a single localised orbital – that diabatically follows nuclear displacements – is ionised. Specifically, we describe the use of natural bonding orbitals in Complete Active Space Configuration Interaction (CASCI) calculations to form cationic states with localised charge, providing consistently well-defined initial conditions across a zero point energy vibrational ensemble of molecular geometries. In Ehrenfest dynamics simulations following localised ionisation of -electrons in model polyenes (hexatriene and decapentaene) and -electrons in glycine, oscillatory charge migration can be observed for several femtoseconds before dephasing. Including nuclear motion leads to slower dephasing compared to fixed-geometry electron-only dynamics results. For future work, we discuss the possibility of designing laser pulses that would lead to charge migration that is experimentally observable, based on the proposed diabatic orbital approach.

    KEYWORDS: Ehrenfest method, coupled electron-nuclear dynamics, charge migration, localised orbital

  • 184.
    Rafieefar, Ali
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.
    Development of a multiscale modeling environment for parameterization of ReaxFF using SCC-DFTB and its application to ZnO structures2014Independent thesis Advanced level (degree of Master (Two Years)), 30 credits / 45 HE creditsStudent thesis
  • 185.
    Reine, Simen
    et al.
    Dept. of Chemistry, Oslo University, Oslo, Norway.
    Helgaker, Trygve
    Dept. of Chemistry, Oslo University, Oslo, Norway.
    Lindh, Roland
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theortical Chemistry.
    Multi-electron Integrals2012In: Wiley Interdisciplinary Reviews: Computational Molecular Science, ISSN 1759-0884, Vol. 2, no 2, p. 290-303Article, review/survey (Refereed)
    Abstract [en]

    This review presents techniques for the computation of multi-electron integrals over Cartesian and solid-harmonic Gaussian-type orbitals as used in standard electronic-structure investigations. The review goes through the basics for one- and two-electron integrals, discuss details of various two-electron integral evaluation schemes, approximative methods, techniques to compute multi-electron integrals for explicitly correlated methods, and property integrals.

  • 186.
    Roca Sanjuán, Daniel
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.
    Delcey, Mickaël G.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.
    Navizet, Isabelle
    Ferre, Nicolas
    Liu, Ya-Jun
    Lindh, Roland
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.
    WARNING: The light-emitting molecular structures responsible for the chemiluminescence and fluorescence phenomena are not necessarily the same!2012In: Luminescence (Chichester, England Print), ISSN 1522-7235, E-ISSN 1522-7243, Vol. 27, no 2, p. 155-156Article in journal (Other academic)
  • 187.
    Roca-Sanjuan, Daniel
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.
    Aquilante, Francesco
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.
    Lindh, Roland
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.
    Multiconfiguration second-order perturbation theory approach to strong electron correlation in chemistry and photochemistry2012In: Wiley Interdisciplinary Reviews: Computational Molecular Science, ISSN 1759-0876, Vol. 2, no 4, p. 585-603Article, review/survey (Refereed)
    Abstract [en]

    Rooted in the very fundamental aspects of many chemical phenomena, and for the majority of photochemistry, is the onset of strongly interacting electronic configurations. To describe this challenging regime of strong electron correlation, an extraordinary effort has been put forward by a young generation of scientists in the development of theories 'beyond' standard wave function and density functional models. Despite their encouraging results, a twenty-and-more-year old approach still stands as the gold standard for these problems: multiconfiguration second-order perturbation theory based on complete active space reference wave function (CASSCF/CASPT2). We will present here a brief overview of the CASSCF/CASPT2 computational protocol, and of its role in our understanding of chemical and photochemical processes.

  • 188.
    Roca-Sanjuan, Daniel
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.
    Lundberg, Marcus
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.
    Mazziotti, D. A.
    Univ Chicago, James Franck Inst, Dept Chem, Chicago, IL 60637 USA.
    Lindh, Roland
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.
    Comment on "€œDensity functional theory study of 1,2-€dioxetanone decomposition in condensed phase€"2012In: Journal of Computational Chemistry, ISSN 0192-8651, E-ISSN 1096-987X, Vol. 33, no 26, p. 2124-2126Article in journal (Refereed)
    Abstract [en]

    In the preceding paper results are presented, which are in serious conflict with state-of-the-art ab initio method. Based on these new results the authors propose a new explanation of the reason for the preferential production of a phosphorescent state. Here we show that these controversial results are flawed, since the model use exclude biradical electron structures.

  • 189.
    Roca-Sanjuán, Daniel
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theortical Chemistry.
    Delcey, Mickaël G.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theortical Chemistry.
    Navizet, Isabelle
    Ferre, Nicolas
    Liu, Ya-Jun
    Lindh, Roland
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theortical Chemistry.
    Chemiluminescence and Fluorescence States of a Small Model for Coelenteramide and Cypridina Oxyluciferin: A CASSCF/CASPT2 Study2011In: Journal of Chemical Theory and Computation, ISSN 1549-9618, E-ISSN 1549-9626, Vol. 7, no 12, p. 4060-4069Article in journal (Refereed)
    Abstract [en]

    Fluorescence and chemiluminescence phenomena are often confused in experimental and theoretical studies on the luminescent properties of chemical systems. To establish the patterns that distinguish both processes, the fluorescent and chemiluminescent states of 2-acetamido-3-methylpyrazine, which is a small model of the coelenterazine/coelenteramide and Cypridina luciferin/oxyluciferin bioluminescent systems, were characterized by using the complete active space second-order perturbation (CASPT2) method. Differences in geometries and electronic structures among the states responsible for light emission were found. On the basis of the findings, some recommendations for experimental studies on chemiluminescence are suggested, and more appropriate theoretical approaches are proposed.

  • 190. Roca-Sanjuán, Daniel
    et al.
    Fernández Galván, Ignacio
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.
    Giussani, Angelo
    Lindh, Roland
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.
    A Theoretical Analysis of the Intrinsic Light-Harvesting Properties of Xanthopterin2014In: Computational and Theoretical Chemistry, ISSN 2210-271X, E-ISSN 2210-2728, Vol. 1040-1041, p. 230-236Article in journal (Refereed)
    Abstract [en]

    Belonging to the family of pterins, which are common chromophores in several bio-organisms, xanthopterin has been shown experimentally (Plotkin et al., 2010) to have the ability of acting as a light-harvesting molecule. In the present study, multiconfigurational second-order perturbation theory is used to determine the stability of distinct amino/imino and lactam/lactim tautomers and the absorption and emission spectroscopic characteristics, electron donor and acceptor properties and the electron and charge transfer efficiencies via π-stacking. The lactam–lactam form 3H5H (and in a lesser extent 1H5H) is predicted to have the most appropriate intrinsic characteristics for the light-harvesting properties of xanthopterin, since it is the most stable isomer predicted for the gas phase and estimated for polar environments, absorbs solar light at longer wave lengths, has relatively low donor properties and the presence of the keto groups, instead of enol, increases the efficiency for energy transfer through excimer-like interactions.

  • 191. Roca-Sanjuán, Daniel
    et al.
    Fernández Galván, Ignacio
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.
    Lindh, Roland
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.
    Liu, Ya-Jun
    Recent method developments and applications in computational photochemistry, chemiluminescence and bioluminescence2015In: Photochemistry: Volume 42 / [ed] Elisa Fasani, Angelo Albini, Royal Society of Chemistry, 2015, p. 11-42Chapter in book (Other academic)
    Abstract [en]

    This review summarises and discusses the advances of computational photochemistry in 2012 and 2013 in both methodology and applications fields. The methodological developments of models and tools used to study and simulate non-adiabatic processes are highlighted. These developments can be summarised as assessment studies, new methods to locate conical intersections, tools for representation, interpretation and visualisation, new computational approaches and studies introducing simpler models to rationalise the quantum dynamics near and in the conical intersection. The applied works on the topics of photodissociation, photostability, photoisomerisations, proton/charge transfer, chemiluminescence and bioluminescence are summarised, and some illustrative examples of studies are analysed in more detail, particularly with reference to photostability and chemi/bioluminescence. In addition, theoretical studies analysing solvent effects are also considered. We finish this review with conclusions and an outlook on the future.

  • 192. Roca-Sanjuán, Daniel
    et al.
    Francés-Monerris, Antonio
    Fernández Galván, Ignacio
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.
    Farahani, Pooria
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.
    Lindh, Roland
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.
    Liu, Ya-Jun
    Advances in computational photochemistry and chemiluminescence of biological and nanotechnological molecules2017In: Photochemistry: Volume 44 / [ed] Angelo Albini, Elisa Fasani, Cambridge, UK: Royal Society of Chemistry, 2017, p. 16-60Chapter in book (Other academic)
    Abstract [en]

    Recent advances (2014–2015) in computational photochemistry and chemiluminescence derive from the development of theory and from the application of state-of-the-art and new methodology to challenging electronic-structure problems. Method developments have mainly focused, first, on the improvement of approximate and cheap methods to provide a better description of non-adiabatic processes, second, on the modification of accurate methods in order to decrease the computation time and, finally, on dynamics approaches able to provide information that can be directly compared with experimental data, such as yields and lifetimes. Applications of the ab initio quantum-chemistry methods have given rise to relevant findings in distinct fields of the excited-state chemistry. We briefly summarise, in this chapter, the achievements on photochemical mechanisms and chemically-induced excited-state phenomena of interest in biology and nanotechnology.

  • 193.
    Sabin, John
    et al.
    University of Florida, USA.
    Brändas, ErkkiUppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry. Uppsala University.
    Advances in Quantum Chemistry: Löwdin Volume2017Collection (editor) (Refereed)
  • 194.
    Sabin, John
    et al.
    University of Florida, USA.
    Brändas, ErkkiUppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.
    Advances in Quantum Chemistry: Ratner Volume2017Collection (editor) (Refereed)
  • 195. Sabin, John R.
    et al.
    Brändas, ErkkiUppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry. Uppsala University.
    Advances in Quantum Chemistry Vol. 772018Collection (editor) (Refereed)
    Abstract [en]

    With this preface we are happy to present volume 77 of the Advances in Quantum Chemistry to our readers. In the present volume we portray a varied set of dishes of scientific accomplishments, which we hope will be both stimulating and provoke discussion. The tray begins with general topics in Life Sciences and Medicine, and continues with fundamental applications of Aromatic Maps, followed by considering more exact treatments of quantum systems, like accurate few particle calculations, determinations of relativistic ionization cross sections, and then via quantum control of optical frequency combs to the admittance of endohedral confinement, non-Hermitian descriptions of electron-molecule resonances and finally in the development of spheroidal coordinates for Coulomb Sturmians for the speed-up of molecular calculations.

    The introductory article concerns an added celebration of the scientific leadership of Per-Olov Löwdin, see the AQC Löwdin Memorial Volume, issue 74 for original contributions. The author, a student “getting lost” in the research organizations of high-tech world-wide industries like Sandvik AB, and IBM, did not abandon the field as he later joined the IBM Almaden Research in San Jose as their Director of Quantum Chemistry. Through his lead involvement in the IBM-Roche collaboration he developed growing concerns regarding Life Sciences and Medicine, which upon retirement encouraged him to found his own company, while writing a highly praised book on nano-technology.

    The second chapter continues the Life Science theme with a fundamental delving into the topic of the origin of life. Using quantum entanglement algorithms for duplex RNA genome systems, interesting replacement repair enzymes outline entanglement-enabled bases for e.g. age-related disorders, like Huntington’s-, Alzheimers’ decease etc.

    After these two chapters there follows an up-to-date and detailed review of electron-atom collision processes, including relativistic effects, with particular theoretical considerations to electron impact on inner-shell ionization cross sections of neutral atoms with atomic numbers matching appropriate L, M, shells and subshells.

    In chapter 4, the father of the connectivity index in chemical graph theory, reviews the structural approach of aromaticity, from the well-known concepts of Kekulé (valence structures), Pauling (bond orders) and Clar (aromatic sextet) to modern characterizations of local and global aromaticities.

    The authors of the ensuing chapter advance an accurate method for the description of the stability of three-particle systems, by treating all the particles on an equal footing exploring the effects of nuclear motion and electron correlation in few-body systems.

    Chapter 6 discusses some aspects of excitation in ultracold systems.  The authors describe a system they have developed to achieve adiabatic excitations, which is a step towards experimental realization.

    In chapter 7, the authors study endohedral cavity effects of hydrogen dipole oscillator strength sum rules Sk and Ik, showing that they are strongly affected by the confinement strength with potential implications in material science.

    The theoretical background for the treatment of atom/molecule resonances using complex scaled multi-configurational methods is developed in chapter 8, and reviewed in some detail. Novel applications to low-energy electron-atom/molecules scattering resonances are presented and compared with other methods and experiment.

    In the final chapter Coulomb Sturmian functions, defined in spheroidal coordinates, are shown to substantially speed the convergence for molecular calculations, while exhibiting the characteristic feature of preferred bond directions around an atom in contrast to utilizing the customary Coulomb spherical basis.   

    As presented above, volume 77 prepares a large dish that contains an assorted mix of courses, involving both fundamental theory and state-of-the-art applications. The contributing authors have fostered great efforts to share their knowledge and visions. As series editors, we hope that the present volume will transmit the same delight and satisfaction as we, and also the contributors, did exhibit during the preparation of this volume.

     

    John R. Sabin

    Erkki J. Brändas

  • 196.
    Sabin, John R.
    et al.
    Univ Southern Denmark, Odense, Denmark.;Univ Florida, Gainesville, FL 32611 USA..