Publications

  • Delcey, Mickael G; Sörensen, Lasse Kragh; Vacher, Morgane; Couto, Rafael Carvalho et al.

    Efficient calculations of a large number of highly excited states for multiconfigurational wavefunctions

    Part of Journal of Computational Chemistry, p. 1789-1799, 2019.

  • Giussani, Angelo; Farahani, Pooria; Martinez-Muñoz, Daniel; Lundberg, Marcus et al.

    Molecular Basis of the Chemiluminescence Mechanism of Luminol

    Part of Chemistry - A European Journal, p. 5202-5213, 2019.

  • Froelich, Piotr; Yamashita, Takuma; Kino, Yasushi; Jonsell, Svante et al.

    Four-body treatment of the antihydrogen-positronium system: binding, structure, resonant states and collisions

    Part of Hyperfine Interactions, 2019.

    Open access
  • Blachucki, W.; Kayser, Y.; Czapla-Masztafiak, J.; Guo, Meiyuan et al.

    Inception of electronic damage of matter by photon-driven post-ionization mechanisms

    Part of Structural Dynamics, 2019.

    Open access
  • Li, Chenyang; Lindh, Roland; Evangelista, Francesco A.

    Dynamically weighted multireference perturbation theory: Combining the advantages of multi-state and state-averaged methods

    Part of Journal of Chemical Physics, 2019.

  • Ghahremanpour, Mohammad Mehdi; van Maaren, Paul J.; Ditz, Jonas C.; Lindh, Roland et al.

    Large-scale calculations of gas phase thermochemistry: Enthalpy of formation, standard entropy, and heat capacity

    Part of Journal of Chemical Physics, 2016.

  • Esmieu, Charlene; Guo, Meiyuan; Redman, Holly J.; Lundberg, Marcus et al.

    Synthesis of a miniaturized [FeFe] hydrogenase model system

    Part of Dalton Transactions, p. 2280-2284, 2019.

    Open access
  • Lundberg, Marcus; Delcey, Mickael G

    Multiconfigurational Approach to X-ray Spectroscopy of Transition Metal Complexes

    Part of Transition Metals in Coordination Environments, 2019.

  • Lundberg, Marcus; Wernet, Philippe

    Resonant Inelastic X-ray Scattering (RIXS) Studies in Chemistry:: Present and Future

    Part of Synchrotron Light Sources and Free-Electron Lasers, 2019.

  • Yan, James J.; Kroll, Thomas; Baker, Michael L.; Wilson, Samuel A. et al.

    Resonant inelastic X-ray scattering determination of the electronic structure of oxyhemoglobin and its model complex

    Part of Proceedings of the National Academy of Sciences of the United States of America, p. 2854-2859, 2019.

  • Sørensen, Lasse Kragh; Kieri, Emil; Srivastav, Shruti; Lundberg, Marcus et al.

    Implementation of a semiclassical light-matter interaction using the Gauss–Hermite quadrature: A simple alternative to the multipole expansion

    Part of Physical Review A: covering atomic, molecular, and optical physics and quantum information, 2019.

  • Guo, Meiyuan; Källman, Erik; Pinjari, Rahul V.; Couto, Rafael Carvalho et al.

    Fingerprinting Electronic Structure of Heme Iron by Ab Initio Modeling of Metal L-Edge X-ray Absorption Spectra

    Part of Journal of Chemical Theory and Computation, p. 477-489, 2019.

  • Jayasinghe-Arachchige, Vindi M.; Hu, Qiaoyu; Sharma, Gaurav; Paul, Thomas J. et al.

    Hydrolysis of Chemically Distinct Sites of Human Serum Albumin by Polyoxometalate: A Hybrid QM/MM (ONIOM) Study

    Part of Journal of Computational Chemistry, p. 51-61, 2019.

  • Fdez. Galván, Ignacio; Gustafsson, Hannes; Vacher, Morgane

    Chemiexcitation without the peroxide bond?: Replacing oxygen with other heteroatoms.

    Part of ChemPhotoChem, p. 1 1-12 12, 2018.

    Open access
  • Häse, Florian; Fernández Galván, Ignacio; Aspuru-Guzik, Alan; Lindh, Roland et al.

    How machine learning can assist the interpretation of ab initio molecular dynamics simulations and conceptual understanding of chemistry

    Part of Chemical Science, p. 2298 2298-2307 2307, 2019.

    Open access
  • Bengtson, Charlotta; Ahlkvist, Mikaela; Ekeroth, William; Nilsen-Moe, Astrid et al.

    Kursutveckling i partnerskap mellan lärare och studenter

    Part of Pedagogiska utmaningar i en dynamisk samtid, p. 38-51, 2018.

    Open access
  • Bengtson, Charlotta; Ahlkvist, Mikaela; Ekeroth, William; Nilsen-Moe, Astrid et al.

    Kursutveckling i partnerskap mellan lärare och studenter

    2018.

    Open access
  • Jay, Raphael; Norell, Jesper; Kunnus, Kristjan; Lundberg, Marcus et al.

    Dynamcis of local charge densities and metal-ligand covalency in iron complexes from femtosecond resonant inelastic soft X-ray scattering

    Part of Abstract of Papers of the American Chemical Society, 2018.

  • Kunnus, Kristjan; Harlang, Tobias; Kjaer, Kasper Skov; Vacher, Morgane et al.

    Coherent structural dynamics observed with femtosecond Fe K alpha and K beta X-ray emission spectroscopies

    Part of Abstract of Papers of the American Chemical Society, 2018.

  • Norell, Jesper; Jay, Raphael; Hantschmann, Markus; Eckert, Sebastian et al.

    Fingerprints of electronic, spin and structural dynamics from resonant inelastic soft x-ray scattering in transient photo-chemical species

    Part of Abstract of Papers of the American Chemical Society, 2018.

  • Fernández Galván, Ignacio; Ugandi, Mihkel

    Uncontracted basis sets for ab initio calculations of muonic atoms and molecules

    Part of International Journal of Quantum Chemistry, 2018.

  • Brändas, Erkki J.; Sabin, John R.

    Preface

    Part of Advances in Quantum Chemistry, 2018.

  • Brändas, Erkki

    A Simple Communication Hypothesis: The Process of Evolution Reconsidered

    Part of Progress in Theoretical Chemistry and Physics, p. 381 381-404 404, 2018.

  • Brändas, Erkki; Hoffmann, Mark

    Preface

    Part of International Journal of Quantum Chemistry, p. 1-2, 2018.

    Open access
  • Sabin, John R.; Brändas, Erkki

    Advances in Quantum Chemistry Vol. 77

    2018.

  • Brändas, Erkki J.

    Molecular theory of the genetic code

    Part of Molecular Physics, p. 2622-2632, 2018.

    Open access
  • Jenkins, Andrew J.; Spinlove, K. Eryn; Vacher, Morgane; Worth, Graham A. et al.

    The Ehrenfest method with fully quantum nuclear motion (Qu-Eh): Application to charge migration in radical cations

    Part of Journal of Chemical Physics, 2018.

    Open access
  • Tamayo-Mendoza, Teresa; Kreisbeck, Christoph; Lindh, Roland; Aspuru-Guzik, Alaprimen et al.

    Automatic Differentiation in Quantum Chemistry with Applications to Fully Variational Hartree-Fock

    Part of ACS CENTRAL SCIENCE, p. 559 559-566 566, 2018.

  • Yamashita, Takuma; Kino, Yasushi; Hiyama, Emiko; Jonsell, Svante et al.

    A coupled rearrangemnet channel analysis of positronium antihydride PsH

    Part of Journal of Physics, Conference Series, 2017.

    Open access
  • Pettersson-Rimgard, Belinda; Föhlinger, Jens; Petersson, Jonas; Lundberg, Marcus et al.

    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 Cells

    Part of Chemical Science, p. 7958 7958-7967 7967, 2018.

    Open access
  • Sanchez-Gonzalez, A.; Micaelli, P.; Olivier, C.; Barillot, T. R. et al.

    Accurate prediction of X-ray pulse properties from a free-electron laser using machine learning

    Part of Nature Communications, 2017.

  • Berraud-Pache, Romain; Lindh, Roland; Navizet, Isabelle

    QM/MM Study of the Formation of the Dioxetanone Ring in Fireflies through a Superoxide Ion

    Part of Journal of Physical Chemistry B, p. 5173-5182, 2018.

  • Polyak, Iakov; Jenkins, Andrew J.; Vacher, Morgane; Bouduban, Marine E. F. et al.

    Charge migration engineered by localisation: electron-nuclear dynamics in polyenes and glycine

    Part of Molecular Physics, p. 2474-2489, 2018.

    Open access
  • Vacher, Morgane; Fernández Galván, Ignacio; Ding, Bo-Wen; Schramm, Stefan et al.

    Chemi- and Bioluminescence of Cyclic Peroxides

    Part of Chemical Reviews, p. 6927-6974, 2018.

  • Jay, Raphael M.; Norell, Jesper; Eckert, Sebastian; Hantschmann, Markus et al.

    Disentangling Transient Charge Density and Metal-Ligand Covalency in Photoexcited Ferricyanide with Femtosecond Resonant Inelastic Soft X-ray Scattering

    Part of Journal of Physical Chemistry Letters, p. 3538-3543, 2018.

    Open access
  • Kroll, Thomas; Hadt, Ryan; Wilson, Samuel; Baker, Michael et al.

    Insight into the electronic structure of transition metal ion complexes from resonant inelastic X-ray scattering

    Part of Abstract of Papers of the American Chemical Society, 2017.

  • Kubin, Markus; Guo, Meiyuan; Ekimova, Maria; Källman, Erik et al.

    Cr L-Edge X-ray Absorption Spectroscopy of CrIII(acac)3 in Solution with Measured and Calculated Absolute Absorption Cross Sections

    Part of Journal of Physical Chemistry B, p. 7375-7384, 2018.

  • Kubin, Markus; Guo, Meiyuan; Kroll, Thomas; Lächel, Heike et al.

    Probing the oxidation state of transition metal complexes: a case study on how charge and spin densities determine Mn L-edge X-ray absorption energies

    Part of Chem. Sci., p. 6813 6813-6829 6829, 2018.

    Open access
  • Kubin, Markus; Kern, Jan; Guo, Meiyuan; Källman, Erik et al.

    X-ray-induced sample damage at the Mn L-edge: a case study for soft X-ray spectroscopy of transition metal complexes in solution

    Part of Physical Chemistry, Chemical Physics - PCCP, p. 16817-16827, 2018.

    Open access
  • Liu, Tianfei; Guo, Meiyuan; Orthaber, Andreas; Lomoth, Reiner et al.

    Accelerating proton-coupled electron transfer of metal hydrides in catalyst model reactions

    Part of Nature Chemistry, p. 881-887, 2018.

  • Sabin, John R.; Brändas, Erkki J.

    Preface: Advances in Quantum Chemistry

    Part of Advances in Quantum Chemistry, p. XIII-XIV, 2017.

  • Vacher, Morgane; Galván, Ignacio; Brakestad, Anders; Karlsson, Hans et al.

    Non-adabatic dynamics of the 1,2-dioxetane chemiluminescence

    Part of Abstract of Papers of the American Chemical Society, 2017.

  • Kubin, Markus; Guo, Meiyuan; Ekimova, Maria; Baker, Michael L. et al.

    Direct Determination of Absolute Absorption Cross Sections at the L-Edge of Dilute Mn Complexes in Solution Using a Transmission Flatjet

    Part of Inorganic Chemistry, p. 5449-5462, 2018.

  • Norell, Jesper; Jay, Raphael M.; Hantschmann, Markus; Eckert, Sebastian et al.

    Fingerprints of electronic, spin and structural dynamics from resonant inelastic soft X-ray scattering in transient photo-chemical species

    Part of Physical Chemistry, Chemical Physics - PCCP, p. 7243-7253, 2018.

    Open access
  • Aspuru-Guzik, Alan; Lindh, Roland; Reiher, Markus

    The Matter Simulation (R)evolution

    Part of ACS CENTRAL SCIENCE, p. 144 144-152 152, 2018.

  • Stegeby, Henrik

    Overview Of Antiproton Affinities For Functional Groups Relevant In Particle-Beam Cancer Therapy

    Part of Cancer Reports

  • Hoffmann, Mark; Brändas, Erkki

    Preface

    Part of International Journal of Quantum Chemistry, 2018.

  • Room Å4001, Ångströmlaboratoriet, Lägerhyddsvägen 1, Uppsala 2018-06-13 13:15

    Stegeby, Henrik

    MATTER-ANTIMATTER INTERACTIONS: The hydrogen-antihydrogen system and antiproton-matter interactions

    Open access
  • Sabin, John R.; Brändas, Erkki J.

    Advances in Quantum Chemistry: Ratner Volume PREFACE

    Part of Advances in Quantum Chemistry, p. XI-XII, 2017.

  • Head-Gordon, Martin; Lindh, Roland

    A celebration of the Swedish school

    Part of Molecular Physics, p. 1993-1994, 2017.

  • Sand, Andrew M.; Hoyer, Chad E.; Sharkas, Kamal; Kidder, Katherine M. et al.

    Analytic Gradients for Complete Active Space Pair-Density Functional Theory

    Part of Journal of Chemical Theory and Computation, p. 126-138, 2018.

  • Häggsalen, Ångströmlaboratoriet, Lägerhyddsvägen 1, Uppsala 2018-03-09 13:15

    Bengtson, Charlotta

    Quantum Resources for Efficient Excitation Energy Transfer in Natural and Artificial Pigment-Protein Molecular Aggregates

    Open access
  • Bengtson, Charlotta; Ahlkvist, Mikaela; Ekeroth, William; Nilsen-Moe, Astrid et al.

    Working as Partners: Course Development by a Student–Teacher Team

    Part of International Journal for the Scholarship of Teaching & Learning, 2017.

    Open access
  • Dunne, Lawrence J.; Brändas, Erkki J.; Cox, Hazel

    High Temperature Superconductivity in Strongly Correlated Electronic Systems

    Part of Advances in Quantum Chemistry, p. 183-208, 2017.

    Open access
  • Linderberg, Jan; Brändas, Erkki; Öhrn, Yngve; Sabin, John et al.

    Per-Olov Löwdin

    Part of Advances in Quantum Chemistry, p. 1-7, 2017.

  • Sabin, John; Brändas, Erkki

    Advances in Quantum Chemistry: Löwdin Volume

    2017.

  • Sabin, John; Brändas, Erkki

    Advances in Quantum Chemistry: Ratner Volume

    2017.

  • Tadjer, Alia; Pavlov, Rossen; Maruani, Jean; Brändas, Erkki J. et al.

    Quantum Systems in Physics, Chemistry, and Biology: Advances in Concepts and Applications

    2017.

    Open access
  • Brändas, Erkki

    The Origin and Evolution of Complex Enough Systems in Biology

    p. 409-437 2017.

    Open access
  • Roca-Sanjuán, Daniel; Francés-Monerris, Antonio; Fernández Galván, Ignacio; Farahani, Pooria et al.

    Advances in computational photochemistry and chemiluminescence of biological and nanotechnological molecules

    Part of Photochemistry: Volume 44, p. 16-60, 2017.

  • Vacher, Morgane; Gaillac, Romain; Maquet, Alfred; Taïeb, Richard et al.

    Transition dynamics in two-photon ionisation

    Part of Journal of optics, 2017.

  • Aquilante, Francesco; Delcey, Mickael G.; Pedersen, Thomas Bondo; Fernández Galván, Ignacio et al.

    Inner projection techniques for the low-cost handling of two-electron integrals in quantum chemistry

    Part of Molecular Physics, p. 2052-2064, 2017.

  • Brändas, Erkki

    Per-Olov Löwdin - father of quantum chemistry

    Part of Molecular Physics, p. 1995-2024, 2017.

  • Yanai, Takeshi; Kurashige, Yuki; Saitow, Masaaki; Chalupsky, Jakub et al.

    Influence of the choice of projection manifolds in the CASPT2 implementation

    Part of Molecular Physics, p. 2077-2085, 2017.

  • Vacher, Morgane; Farahani, Pooria; Valentini, Alessio; Frutos, Luis Manuel et al.

    How Do Methyl Groups Enhance the Triplet Chemiexcitation Yield of Dioxetane?

    Part of Journal of Physical Chemistry Letters, p. 3790-3794, 2017.

  • Sörensen, Lasse Kragh; Lindh, Roland; Lundberg, Marcus

    Gauge origin independence in finite basis sets and perturbation theory

    Part of Chemical Physics Letters, p. 536-542, 2017.

  • Vacher, Morgane; Brakestad, Anders; Karlsson, Hans O.; Fernández Galván, Ignacio et al.

    Dynamical Insights into the Decomposition of 1,2-Dioxetane

    Part of Journal of Chemical Theory and Computation, p. 2448-2457, 2017.

  • Jorner, Kjell; Dreos, Ambra; Emanuelsson, Rikard; El Bakouri, Ouissam et al.

    Unraveling factors leading to efficient norbornadiene-quadricyclane molecular solar-thermal energy storage systems

    Part of Journal of Materials Chemistry A, p. 12369-12378, 2017.

  • Francés-Monerris, Antonio; Fernández Galván, Ignacio; Lindh, Roland; Roca-Sanjuan, Daniel et al.

    Triplet versus singlet chemiexcitation mechanism in dioxetanone: a CASSCF/CASPT2 study

    Part of Theoretical Chemistry accounts, 2017.

  • Sanchez-Gonzalez, A.; Micaelli, P.; Olivier, C.; Barillot, T. R. et al.

    Accurate prediction of X-ray pulse properties from a free-electron laser using machine learning

    Part of Nature Communications, 2017.

    Open access
  • Polhemssalen, Ång/10134, Ångströmlaboratoriet, Lägerhyddsvägen 1, Uppsala 2017-10-06 09:30

    Guo, Meiyuan

    Electronic structure investigations of transition metal complexes through X-ray spectroscopy

    Open access
  • Bengtson, Charlotta; Sjöqvist, Erik

    The role of quantum coherence in dimer and trimer excitation energy transfer

    Part of New Journal of Physics, 2017.

    Open access
  • Farahani, Pooria; Oliveira, Marcelo A.; Fernández Galván, Ignacio; Baader, Wilhelm J. et al.

    A combined theoretical and experimental study on the mechanism of spiro-adamantyl-1,2-dioxetanone decomposition

    Part of RSC Advances, p. 17462-17472, 2017.

  • Garcia-Prieto, Francisco F.; Muñoz-Losa, Aurora; Fdez. Galvan, Ignacio; Sanchez, M. Luz et al.

    QM/MM Study of Substituent and Solvent Effects on the Excited State Dynamics of the Photoactive Yellow Protein Chromophore

    Part of Journal of Chemical Theory and Computation, p. 737-748, 2017.

  • Augusto, Felipe A.; Francés-Monerris, Antonio; Fdez. Galván, Ignacio; Roca-Sanjuán, Daniel et al.

    Mechanism of activated chemiluminescence of cyclic peroxides: 1,2-dioxetanes and 1,2-dioxetanones

    Part of Physical Chemistry, Chemical Physics - PCCP, p. 3955-3962, 2017.

  • Heijkenskjöld, Filip; Edvardsson, Bengt; Lundberg, Marcus

    Aktiva studenter gör demonstrationsexperiment (2)

    2017.

    Open access
  • Heijkenskjöld, Filip; Edvardsson, Bengt; Marcus, Lundberg

    Aktiva studenter gör demonstrationsexperiment (1)

    2017.

  • Valentini, Alessio; Rivero, Daniel; Zapata, Felipe; García-Iriepa, Cristina et al.

    Optomechanical Control of Quantum Yield in Trans-Cis Ultrafast Photoisomerization of a Retinal Chromophore Model

    Part of Angewandte Chemie International Edition, p. 3842-3846, 2017.

  • Sørensen, Lasse Kragh; Guo, Meiyuan; Lindh, Roland; Lundberg, Marcus et al.

    Applications to metal K pre-edges of transitionmetal dimers illustrate the approximate origin independence for the intensities in the length representation

    Part of Molecular Physics, p. 174-189, 2017.

    Open access
  • Sørensen, Lasse Kragh; Olsen, Jeppe

    Collecting all intermediates with an optimal scaling for the generalised-active-space coupled-cluster method with application to SbH

    Part of Molecular Physics, p. 90-108, 2017.

  • Spinlove, K. E.; Vacher, Morgane; Bearpark, M.; Robb, M. A. et al.

    Using quantum dynamics simulations to follow the competition between charge migration and charge transfer in polyatomic molecules

    Part of Chemical Physics, p. 52-63, 2017.

  • Vacher, Morgane; Bearpark, Michael J.; Robb, Michael A.; Malhado, Joao Pedro et al.

    Electron Dynamics upon Ionization of Polyatomic Molecules: Coupling to Quantum Nuclear Motion and Decoherence

    Part of Physical Review Letters, 2017.

    Open access
  • Milne, Chris J.; Weber, Peter M.; Kowalewski, Markus; Marangos, Jon P. et al.

    Attosecond processes and X-ray spectroscopy: general discussion

    Part of Faraday discussions (Online), p. 427-462, 2016.

  • Orr-Ewing, Andrew J.; Verlet, Jan R. R.; Penfold, Tom J.; Minns, Russell S. et al.

    Electronic and non-adiabatic dynamics: general discussion

    Part of Faraday discussions (Online), p. 209-257, 2016.

  • Banerjee, D.; Biraben, F.; Charlton, M.; Clade, P. et al.

    Towards a test of the Weak Equivalence Principle of gravity using anti-hydrogen at CERN

    Part of 2016 Conference On Precision Electromagnetic Measurements (CPEM 2016), 2016.

  • Martín, M. Elena; Sánchez, M. Luz; Muñoz-Losa, Aurora; Fdez. Galván, Ignacio et al.

    Accelerating QM/MM Calculations by Using the Mean Field Approximation

    Part of Quantum Modeling of Complex Molecular Systems, p. 135-152, 2015.

  • Johnstone, Erik V.; Poineau, Frederic; Todorova, Tanya K.; Forster, Paul M. et al.

    Molecular and Electronic Structure of Re2Br4(PMe3)(4)

    Part of Inorganic Chemistry, p. 7111-7116, 2016.

  • Bengtson, Charlotta; Lundberg, Marcus

    Studentmedverkan i utvecklingen av kursen ”Fysik för kemister”

    Part of För pedagogisk utveckling tillsammans, p. 20-26, 2016.

    Open access
  • Ghahremanpour, Mohammad M.; van Maaren, Paul J.; Ditz, Jonas C.; Lindh, Roland et al.

    Large-scale calculations of gas phase thermochemistry: Enthalpy of formation, standard entropy, and heat capacity

    Part of Journal of Chemical Physics, 2016.

    Open access
  • Vedin, Nathalie Proos; Lundberg, Marcus

    Protein effects in non-heme iron enzyme catalysis: insights from multiscale models

    Part of Journal of Biological Inorganic Chemistry, p. 645-657, 2016.

    Open access
  • Fernández Galván, Ignacio; Delcey, Mickael G.; Pedersen, Thomas Bondo; Aquilante, Francesco et al.

    Analytical State-Average Complete-Active-Space Self-Consistent Field Nonadiabatic Coupling Vectors: Implementation with Density-Fitted Two-Electron Integrals and Application to Conical Intersections

    Part of Journal of Chemical Theory and Computation, p. 3636-3653, 2016.

    Open access
  • Kunnus, Kristjan; Zhang, Wenkai; Delcey, Mickael G.; Pinjari, Rahul V. et al.

    Viewing the Valence Electronic Structure of Ferric and Ferrous Hexacyanide in Solution from the Fe and Cyanide Perspectives

    Part of Journal of Physical Chemistry B, p. 7182-7194, 2016.

    Open access
  • Papadakis, Raffaello; Li, Hu; Bergman, Joakim; Lundstedt, Anna et al.

    Metal-free photochemical silylations and transfer hydrogenations of benzenoid hydrocarbons and graphene

    Part of Nature Communications, 2016.

    Open access
  • Guo, Meiyuan; Erik, Källman; Sørensen, Lasse Kragh; Delcey, Mickaël G. et al.

    Molecular orbital simulations of metal 1s2p resonant inelastic X-ray scattering

    Part of Journal of Physical Chemistry A, p. 5848-5855, 2016.

    Open access
  • Marcos, Rocio; Xue, Liqin; Sanchez-de-Armas, Rocio; Ahlquist, Marten S. G. et al.

    Bicarbonate Hydrogenation Catalyzed by Iron: How the Choice of Solvent Can Reverse the Reaction

    Part of ACS Catalysis, p. 2923-2929, 2016.

  • Zendehdel, Mahmoud; Nia, Narges Yaghoobi; Nasr-Esfahani, Mojtaba; Farahani, Pooria et al.

    A combined computational and experimental study on the hydrogen bonding with chloride ion in a crab-claw like site of a new chromium Schiff base complex

    Part of Inorganica Chimica Acta, p. 150-161, 2016.

  • Jorner, Kjell; Feixas, Ferran; Ayub, Rabia; Lindh, Roland et al.

    Analysis of a Compound Class with Triplet States Stabilized by Potentially Baird Aromatic [10]Annulenyl Dicationic Rings

    Part of Chemistry - A European Journal, p. 2793-2800, 2016.

  • Marazzi, Marco; Mai, Sebastian; Roca-Sanjuan, Daniel; Delcey, Mickael G. et al.

    Benzophenone Ultrafast Triplet Population: Revisiting the Kinetic Model by Surface-Hopping Dynamics

    Part of Journal of Physical Chemistry Letters, p. 622-626, 2016.

    Open access
  • Perez, P.; Banerjee, D.; Biraben, F.; Brook-Roberge, D. et al.

    The GBAR antimatter gravity experiment

    Part of Hyperfine Interactions, p. 21-27, 2015.

  • Brändas, Erkki J.

    A Comment on Background Independence in Quantum Theory

    Part of Journal of the Chinese Chemical Society (Taipei), p. 11-19, 2016.

  • Aquilante, Francesco; Autschbach, Jochen; Carlson, Rebecca K.; Chibotaru, Liviu F. et al.

    Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table

    Part of Journal of Computational Chemistry, p. 506-541, 2016.

    Open access
  • Lindh, Roland; Galvan, Ignacio; Liu, Ya-Jun; Roca-Sanjuan, Daniel et al.

    Recent method developments and applications in computational photochemistry, chemiluminescene and bioluminescence

    Part of Photochemistry: Volume 42, p. 11-42, 2015.

  • Lindh, Roland; Liu, Ya-Jun; Roca-Sanjuan, Daniel

    Computational Photochemistry and Photophysics: the state of the art

    Part of Photochemistry: Volume 40, p. 42-72-, 2012.

  • Larsson, H. R.; Bauch, S.; Sørensen, Lasse Kragh; Bonitz, M. et al.

    Correlation effects in strong-field ionization of heteronuclear diatomic molecules

    Part of PHYSICAL REVIEW A, 2016.

  • Kroll, Thomas; Lundberg, Marcus; Solomon, Edward I.

    X-Ray Absorption and RIXS on Coordination Complexes

    Part of X-Ray Absorption and X-Ray Emission Spectroscopy: Theory and Applications, p. 407-435, 2016.

  • Pinjari, Rahul V.; Delcey, Mickaël G.; Guo, Meiyuan; Odelius, Michael et al.

    Cost and sensitivity of restricted active-space calculations of metal L-edge X-ray absorption spectra

    Part of Journal of Computational Chemistry, p. 477-486, 2016.

    Open access
  • Å64119, Ångström Laboratory, Uppsala 2016-02-25 22:52

    Guo, Meiyuan

    Electronic structures of transition metal complexes-core level spectroscopic investigation

    Open access
  • Stegeby, Henrik; Piszczatowski, Konrad

    Resonance states in the hydrogen-antihydrogen system from a nonadiabatic treatment

    Part of Journal of Physics B, 2016.

  • Pinjari, Rahul V.; Delcey, Mickaël G; Guo, Meiyuan; Odelius, Michael et al.

    Cost and sensitivity of restricted active-space calculations of metal L-edge X-ray absorption spectra

    Part of Journal of Computational Chemistry, 2015.

  • Sanchez-Gonzalez, A.; Barillot, T. R.; Squibb, R. J.; Kolorenc, P. et al.

    Auger Electron and Photoabsorption Spectra of Glycine in the Vicinity of the Oxygen K-edge Measured with an X-FEL

    Part of Journal of Physics B, 2015.

  • Brändas, Erkki J.

    Frontiers in Quantum Methods and Applications in Chemistry and Physics: Selected Proceedings of QSCP-XVIII (Paraty, Brazil, December, 2013)

    Springer, 2015.

  • Brändas, Erkki J.

    A Zero Energy Universe Scenario: From Unstable Chemical States to Biological Evolution and Cosmological Order

    Part of Frontiers In Quantum Methods And Applications In Chemistry And Physics, p. 247-284, 2015.

  • Brändas, Erkki J.

    Preface

    Part of Advances in Quantum Chemistry, 2015.

  • Brändas, Erkki J.; Lunell, Sten

    Obituary: Osvaldo Goscinski (1938–2013)

    2015.

    Open access
  • Brändas, Erkki J.

    Proposed Explanation of the Phi Phenomenon from a Basic Neural Viewpoint

    Part of Quantum Biosystems, p. 160-171, 2015.

    Open access
  • Brändas, Erkki J.

    There Are Quantum Jumps

    Part of Mathematics, p. 319-328, 2015.

    Open access
  • Schalk, O.; Stenrup, Michael; Geng, T.; Lindh, Roland et al.

    Influence of Alkoxy Groups on the Photoinduced Dynamics of Organic Molecules Exemplified on Alkyl Vinyl Ethers

    Part of Journal of Physical Chemistry A, p. 11105-11112, 2015.

  • Hast, Anders; Hanke, Michael; Karlsson, Hans O.

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    Geometric phases for mixed states of the Kitaev chain

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    A new QM/MM method oriented to the study of ionic liquids

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    Investigations on the synthesis and chemiluminescence of novel 2-coumaranones - II

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    Theoretical study of the dark photochemistry of 1,3-butadiene via the chemiexcitation of Dewar dioxetane

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    Constrained numerical gradients and composite gradients: Practical tools for geometry optimization and potential energy surface navigation

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    Recent method developments and applications in computational photochemistry, chemiluminescence and bioluminescence

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    Resonant Inelastic X-ray Scattering on Ferrous and Ferric bis-imidazole Porphyrin and Cytochrome c: Nature and Role of the Axial Methionine-Fe Bond

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    Studenter som undervisar lär sig på djupet

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    Theoretical Study of Solvent Effects on the Ground and Low-Lying Excited Free Energy Surfaces of a Push–Pull Substituted Azobenzene

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    Preface: Eighth Congress of the International Society for Theoretical ChemicalPhysics (ISTCP-VIII)

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    Role of Substrate Positioning in the Catalytic Reaction of 4-Hydroxyphenylpyruvate Dioxygenase-A QM/MM Study

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    Restricted active space calculations of L-edge X-ray absorption spectra: From molecular orbitals to multiplet states

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    Theoretical investigation of molecular and electronic structure changes of the molecular magnet Mn-12 cluster upon super-reduction

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  • Roca-Sanjuán, Daniel; Fernández Galván, Ignacio; Giussani, Angelo; Lindh, Roland et al.

    A Theoretical Analysis of the Intrinsic Light-Harvesting Properties of Xanthopterin

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    Farahani, Pooria

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    Accurate calculations of geometries and singlet-triplet energy differences for active-site models of [NiFe] hydrogenase

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    Realization of a holonomic quantum computer in a chain of three-level systems

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    Coherent wave packet dynamics in photo-excited Nal

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    Revisiting the Nonadiabatic Process in 1,2-Dioxetane

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    Conundrums in Chemical Physics

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    Some Biochemical Reflections on Information and Communication

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    Dissipative Structures and Biological Evolution

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    Arrows of Time and Fundamental Symmetries in Chemical Physics

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    Advances in Quantum Methods and Applications in Chemistry, Physics,and Biology: Progress in Theoretical Chemistry and Physics B 27

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    Investigations on the synthesis and chemiluminescence of novel 2-coumaranones

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    Analytical gradients of the second-order Møller–Plesset energy using Cholesky decompositions

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    S0 → S3 transition in recombination products of photodissociated dihalomethanes

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    Ab initio quantum mechanical calculation of the reaction probability for the Cl- + PH2Cl -> ClPH2 + Cl- reaction

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    Conundrums in Chemical Physics

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    Review of Off-Diagonal Long-Range Order and High-Temperature Superconductivity from Repulsive Electronic Correlations

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    Preface: Advances in Quantum Chemistry vol. 66

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    Theoretical study of the conformational equilibrium of 1,4-dioxane in gas phase, neat liquid, and dilute aqueous solutions

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    SplitGAS Method for Strong Correlation and the Challenging Case of Cr-2

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    Superconductivity from repulsive electronic correlations on alternant cuprate and iron-based lattices

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    Parallelization of a multiconfigurational perturbation theory

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    Part of Journal of Chemical Theory and Computation, p. 481-496, 2013.

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    Dynamic Electron Correlation Effects on the Ground State Potential Energy Surface of a Retinal Chromophore Model

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    Oxoferryl species in mononuclear non-heme iron enzymes: biosynthesis, properties and reactivity from a theoretical perspective

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    Comment on "€œDensity functional theory study of 1,2-€dioxetanone decomposition in condensed phase€"

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    An adaptive pseudospectral method for wave packet dynamics

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    Part of Wiley Interdisciplinary Reviews: Computational Molecular Science, p. 585-603, 2012.

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    The chemistry of bioluminescence: an analysis of chemical functionalities

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    Examining the Limits of Physical Theory: Analytical Principles and Logical Implications

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    Some aspects on the development of the natural sciences and their importance for modern society and for our global environment

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    High resolution x-ray photoelectron spectroscopy and INDO/S-Cl study of the core electron shakeup states of pyromellitic dianhydride-4,4 '-oxydianiline polyimide

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    Propagating Insight: A Tribute to Yngve Ohrn

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    Quantum chemical study of photoinjection processes in dye-sensitized TiO2 nanoparticles

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    Binding of bi-isonicotinic acid to anatase TiO2 (101)

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    N 1s x-ray absorption study of the bonding interaction of bi-isonicotinic acid adsorbed on rutile TiO2(110)

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    ELECTRON-NUCLEAR DYNAMICS FOR A ZIGZAG CHAIN OF NITROGEN-ATOMS

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    The Role of Mathematics in Quantum Chemistry: Special Issue in Honor of George Hall

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    Absorption and electrochemical properties of ruthenium(II) dyes, studied by semiempirical quantum chemical calculations

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