Kemiska sektionen

Publikationer

  • 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

    Ingår i Physical Chemistry, Chemical Physics - PCCP, s. 7243-7253, 2018.

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

    The Matter Simulation (R)evolution

    Ingår i ACS CENTRAL SCIENCE, s. 144 144-152 152, 2018.

  • Stegeby, Henrik

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

    Ingår i Cancer Reports

  • Hoffmann, Mark; Brändas, Erkki

    Preface

    Ingår i International Journal of Quantum Chemistry, 2018.

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

    Stegeby, Henrik

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

  • Sabin, John R.; Brändas, Erkki J.

    Advances in Quantum Chemistry: Ratner Volume PREFACE

    Ingår i Advances in Quantum Chemistry, s. XI-XII, 2017.

  • Head-Gordon, Martin; Lindh, Roland

    A celebration of the Swedish school

    Ingår i Molecular Physics, s. 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

    Ingår i Journal of Chemical Theory and Computation, s. 126-138, 2018.

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

    Bengtson, Charlotta

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

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

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

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

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

    High Temperature Superconductivity in Strongly Correlated Electronic Systems

    Ingår i Advances in Quantum Chemistry, s. 183-208, 2017.

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

    Per-Olov Löwdin

    Ingår i Advances in Quantum Chemistry, s. 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.

  • Brändas, Erkki

    The Origin and Evolution of Complex Enough Systems in Biology

    s. 409-437 2017.

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

    Advances in computational photochemistry and chemiluminescence of biological and nanotechnological molecules

    Ingår i Photochemistry: Volume 44, s. 16-60, 2017.

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

    Transition dynamics in two-photon ionisation

    Ingår i 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

    Ingår i Molecular Physics, s. 2052-2064, 2017.

  • Brändas, Erkki

    Per-Olov Löwdin - father of quantum chemistry

    Ingår i Molecular Physics, s. 1995-2024, 2017.

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

    Influence of the choice of projection manifolds in the CASPT2 implementation

    Ingår i Molecular Physics, s. 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?

    Ingår i Journal of Physical Chemistry Letters, s. 3790-3794, 2017.

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

    Gauge origin independence in finite basis sets and perturbation theory

    Ingår i Chemical Physics Letters, s. 536-542, 2017.

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

    Dynamical Insights into the Decomposition of 1,2-Dioxetane

    Ingår i Journal of Chemical Theory and Computation, s. 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

    Ingår i Journal of Materials Chemistry A, s. 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

    Ingår i 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

    Ingår i Nature Communications, 2017.

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

    Guo, Meiyuan

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

  • Bengtson, Charlotta; Sjöqvist, Erik

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

    Ingår i New Journal of Physics, 2017.

  • 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

    Ingår i RSC Advances, s. 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

    Ingår i Journal of Chemical Theory and Computation, s. 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

    Ingår i Physical Chemistry, Chemical Physics - PCCP, s. 3955-3962, 2017.

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

    Aktiva studenter gör demonstrationsexperiment (2)

    2017.

  • 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

    Ingår i Angewandte Chemie International Edition, s. 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

    Ingår i Molecular Physics, s. 174-189, 2017.

  • Sørensen, Lasse Kragh; Olsen, Jeppe

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

    Ingår i Molecular Physics, s. 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

    Ingår i Chemical Physics, s. 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

    Ingår i Physical Review Letters, 2017.

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

    Attosecond processes and X-ray spectroscopy: general discussion

    Ingår i Faraday discussions (Online), s. 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

    Ingår i Faraday discussions (Online), s. 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

    Ingår i 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

    Ingår i Quantum Modeling of Complex Molecular Systems, s. 135-152, 2015.

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

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

    Ingår i Inorganic Chemistry, s. 7111-7116, 2016.

  • Bengtson, Charlotta; Lundberg, Marcus

    Studentmedverkan i utvecklingen av kursen ”Fysik för kemister”

    Ingår i För pedagogisk utveckling tillsammans, s. 20-26, 2016.

  • 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

    Ingår i Journal of Chemical Physics, 2016.

  • Vedin, Nathalie Proos; Lundberg, Marcus

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

    Ingår i Journal of Biological Inorganic Chemistry, s. 645-657, 2016.

  • 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

    Ingår i Journal of Chemical Theory and Computation, s. 3636-3653, 2016.

  • 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

    Ingår i Journal of Physical Chemistry B, s. 7182-7194, 2016.

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

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

    Ingår i Nature Communications, 2016.

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

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

    Ingår i Journal of Physical Chemistry A, s. 5848-5855, 2016.

  • 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

    Ingår i ACS Catalysis, s. 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

    Ingår i Inorganica Chimica Acta, s. 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

    Ingår i Chemistry - A European Journal, s. 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

    Ingår i Journal of Physical Chemistry Letters, s. 622-626, 2016.

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

    The GBAR antimatter gravity experiment

    Ingår i Hyperfine Interactions, s. 21-27, 2015.

  • Brändas, Erkki J.

    A Comment on Background Independence in Quantum Theory

    Ingår i Journal of the Chinese Chemical Society (Taipei), s. 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

    Ingår i Journal of Computational Chemistry, s. 506-541, 2016.

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

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

    Ingår i Photochemistry: Volume 42, s. 11-42, 2015.

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

    Computational Photochemistry and Photophysics: the state of the art

    Ingår i Photochemistry: Volume 40, s. 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

    Ingår i PHYSICAL REVIEW A, 2016.

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

    X-Ray Absorption and RIXS on Coordination Complexes

    Ingår i X-Ray Absorption and X-Ray Emission Spectroscopy: Theory and Applications, s. 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

    Ingår i Journal of Computational Chemistry, s. 477-486, 2016.

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

    Guo, Meiyuan

    Electronic structures of transition metal complexes-core level spectroscopic investigation

  • Stegeby, Henrik; Piszczatowski, Konrad

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

    Ingår i 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

    Ingår i 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

    Ingår i Journal of Physics B, 2015.

  • Brändas, Erkki J.

    Preface

    Academic Press, 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

    Ingår i Frontiers In Quantum Methods And Applications In Chemistry And Physics, s. 247-284, 2015.

  • Brändas, Erkki J.; Lunell, Sten

    Obituary: Osvaldo Goscinski (1938–2013)

    2015.

  • Brändas, Erkki J.

    Proposed Explanation of the Phi Phenomenon from a Basic Neural Viewpoint

    Ingår i Quantum Biosystems, s. 160-171, 2015.

  • Brändas, Erkki J.

    There Are Quantum Jumps

    Ingår i Mathematics, s. 319-328, 2015.

  • 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

    Ingår i Journal of Physical Chemistry A, s. 11105-11112, 2015.

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

    Swedish eScience Education – a Graduate School in eScience

    Ingår i Proc. 11th International Conference on e-Science, s. 31-35, 2015.

  • Andersson, Ole; Bengtsson, Ingemar; Ericsson, Marie; Sjöqvist, Erik et al.

    Geometric phases for mixed states of the Kitaev chain

    Ingår i Philosophical Transactions. Series A, 2016.

  • Sanchez, M. Luz; Corchado, Jose C.; Martin, M. Elena; Fdez. Galvan, Ignacio et al.

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

    Ingår i Journal of Computational Chemistry, s. 1893-1901, 2015.

  • Schramm, Stefan; Monteiro Leite Ciscato, Luiz Francisco; Oesau, Pascal; Krieg, Reimar et al.

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

    Ingår i ARKIVOC, s. 44-59, 2015.

  • Stegeby, Henrik; Kowalewski, Markus; Piszczatowski, Konrad; Karlsson, Hans O. et al.

    Wave packet simulations of antiproton scattering on molecular hydrogen

    Ingår i Journal of Physics B, s. 195204:1-7, 2015.

  • Krylov, Anna I.; Herbert, John M.; Furche, Filipp; Head-Gordon, Martin et al.

    What Is the Price of Open-Source Software?

    Ingår i Journal of Physical Chemistry Letters, s. 2751-2754, 2015.

  • Farahani, Pooria; Lundberg, Marcus; Lindh, Roland; Roca-Sanjuan, Daniel et al.

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

    Ingår i Physical Chemistry, Chemical Physics - PCCP, s. 18653-18664, 2015.

  • Stenrup, Michael; Lindh, Roland; Galvan, Ignacio Fdez.

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

    Ingår i Journal of Computational Chemistry, s. 1698-1708, 2015.

  • Brändas, Erkki J.

    Quantum mechanics and the special and general theory of relativity

    Ingår i Advances in Quantum Chemistry, Vol 54, s. 115-132, 2008.

  • Freitag, Leon; Knecht, Stefan; Keller, Sebastian F.; Delcey, Mickaël G. et al.

    Orbital entanglement and CASSCF analysis of the Ru-NO bond in a Ruthenium nitrosyl complex

    Ingår i Physical Chemistry, Chemical Physics - PCCP, s. 14383-14392, 2015.

  • Fernández García-Prieto, F.; Aguilar, M. A.; Fdez. Galván, Ignacio; Muñoz-Losa, A. et al.

    Substituent and Solvent Effects on the UV–vis Absorption Spectrum of the Photoactive Yellow Protein Chromophore

    Ingår i Journal of Physical Chemistry A, s. 5504-5514, 2015.

  • Roca-Sanjuán, Daniel; Fernández Galván, Ignacio; Lindh, Roland; Liu, Ya-Jun et al.

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

    Ingår i Photochemistry: Volume 42, s. 11-42, 2015.

  • Delcey, Mickael; Aquilante, Francesco; Pedersen, Thomas B.; Lindh, Roland et al.

    Analytical CD/RI-SA-CASSCF gradients: Implementation and performance

    Ingår i Abstract of Papers of the American Chemical Society, 2014.

  • Manni, Giovanni Li; Ma, Dongxia; Vogiatzis, Konstantinos; Aquilante, Francesco et al.

    New methods for strong correlation and the challenging case of the Cr dimer

    Ingår i Abstract of Papers of the American Chemical Society, 2014.

  • Ferre, Nicolas; Huix-Rotllant, Miquel; Filatov, Michael; Gozem, Samer et al.

    Approximate density functional theory for complex photoreactions in biological systems

    Ingår i Abstract of Papers of the American Chemical Society, 2014.

  • Lindh, Roland; Farahani, Pooria; Roca-Sanjuan, Daniel; Zapata, Felipe et al.

    Non-adiabatic process in 1,2-dioxetane

    Ingår i Abstract of Papers of the American Chemical Society, 2014.

  • Schapiro, Igor; Roca-Sanjuán, Daniel; Lindh, Roland; Olivucci, Massimo et al.

    A surface hopping algorithm for nonadiabatic minimum energy path calculations

    Ingår i Journal of Computational Chemistry, s. 312-20, 2015.

  • Sjöqvist, Erik

    Geometric phases in quantum information

    Ingår i International Journal of Quantum Chemistry, s. 1311-1326, 2015.

  • Bengtson, Charlotta; Stenrup, Michael; Sjöqvist, Erik

    Quantum nonlocality in the excitation energy transfer in the Fenna-Matthews-Olson complex

    Ingår i International Journal of Quantum Chemistry, s. 1763-1771, 2016.

  • Siegbahnsalen, Lägerhyddsvägen 1, Uppsala 2015-03-31 kl 13:15

    Delcey, Mickaël G.

    Extending the Reach of Accurate Wavefunction Methods

  • Delcey, Mickaël G.; Pedersen, Thomas Bondo; Aquilante, Francesco; Lindh, Roland et al.

    Analytical gradients of the state-average complete active space self-consistent field method with density fitting

    Ingår i Journal of Chemical Physics, 2015.

  • Guo, Meiyuan; Sörensen, Lasse Kragh; Delcey, Mickaël G.; Pinjari, Rahul V. et al.

    Simulations of iron K pre-edge X-ray absorption spectra using the core restricted active space method

    Ingår i Physical Chemistry, Chemical Physics - PCCP, s. 3250-3259, 2016.

  • Piszczatowski, Konrad; Voronin, A.; Froelich, Piotr

    Four-body calculations of elastic scattering in H-H collisions

    Ingår i Hyperfine Interactions, s. 85-89, 2014.

  • Voronin, A.Yu.; Nesvizhevsky, V. V.; Dalkarov, O. D.; Kupriyanova, E. A. et al.

    Resonance spectroscopy of gravitational states of antihydrogen

    Ingår i Hyperfine Interactions, s. 133-139, 2014.

  • Kroll, Thomas; Hadt, Ryan G; Wilson, Samuel A; Lundberg, Marcus et al.

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

    Ingår i Journal of the American Chemical Society, s. 18087-18099, 2014.

  • Lundberg, Marcus

    Studenter som undervisar lär sig på djupet

    Ingår i I stort och smått– med studenten i fokus, s. 231-239, 2014.

  • Corchado, José C.; Sánchez, M. Luz; Fernández Galván, Ignacio; Martín, M. Elena et al.

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

    Ingår i Journal of Physical Chemistry B, s. 12518-12530, 2014.

  • Brändas, Erkki

    The Statement of Goals of the International Society for Theoretical Chemical Physics

    Ingår i International Journal of Quantum Chemistry, s. 961-962, 2014.

  • Brändas, Erkki; Szabados, Ágnes; Surján, Péter

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

    Ingår i International Journal of Quantum Chemistry, s. 959-960, 2014.

  • Wojcik, Anna; Broclawik, Ewa; Siegbahn, Per E. M.; Lundberg, Marcus et al.

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

    Ingår i Journal of the American Chemical Society, s. 14472-14485, 2014.

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

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

    Ingår i Journal of Chemical Physics, 2014.

  • Gozem, Samer; Melaccio, Federico; Valentini, Alessio; Filatov, Michael et al.

    Shape of Multireference, Equation-of-Motion Coupled-Cluster, and Density Functional Theory Potential Energy Surfaces at a Conical Intersection

    Ingår i Journal of Chemical Theory and Computation, s. 3074-3084, 2014.

  • Nishimoto, Yoshio; Yoshikawa, Hirofumi; Awaga, Kunio; Lundberg, Marcus et al.

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

    Ingår i Physica Status Solidi. Rapid Research Letters, s. 517-521, 2014.

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

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

    Ingår i Computational and Theoretical Chemistry, s. 230-236, 2014.

  • Fernández Galván, Ignacio; Karlsson, Hans; Stenrup, Michael; Lindh, Roland et al.

    Quantum dynamics simulations of model chemiluminescence systems

    Ingår i Luminescence (Chichester, England Print), s. 67-67, 2014.

  • Farahani, Pooria; Maeda, Satoshi; Fancisco, Joseph S.; Lundberg, Marcus et al.

    Mechanisms for the Breakdown of Halomethanes through Reactions with Ground-State Cyano Radicals

    Ingår i ChemPhysChem, s. 181-190, 2015.

  • Å80101, Uppsala University, Uppsala 2013-12-11 kl 10:15

    Farahani, Pooria

    Theoretical Studies of Seemingly Simple Chemical Reactions

  • Farahani, Pooria; Roca-Sanjuán, Daniel; Aquilante, Francesco

    A Two-Scale Approach to Electron Correlation in Multiconfigurational Perturbation Theory

    Ingår i Journal of Computational Chemistry, s. 1609-1617, 2014.

  • Yaghoobi Nia, Narges; Farahani, Pooria; Sabzyan, Hassan; Zendehdel, Mahmoud et al.

    A combined computational and experimentalstudy of the [Co(bpy)3]2+/3+ complexesas one-electron outer-sphere redox couplesin dye-sensitized solar cell electrolyte media

    Ingår i Physical Chemistry, Chemical Physics - PCCP, s. 11481-11491, 2014.

  • Piszczatowski, Konrad; Voronin, Alexei; Froelich, Piotr

    Nonadiabatic treatment of hydrogen-antihydrogen collisions

    Ingår i Physical Review A. Atomic, Molecular, and Optical Physics, s. 062703-, 2014.

  • Delcey, Mickaël G.; Freitag, Leon; Pedersen, Thomas Bondo; Aquilante, Francesco et al.

    Analytical gradients of complete active space self-consistent field energies using Cholesky decomposition: Geometry optimization and spin-state energetics of a ruthenium nitrosyl complex

    Ingår i Journal of Chemical Physics, s. 174103-, 2014.

  • Chaudret, Robin; Contreras-Garcia, Julia; Delcey, Mickaël; Parisel, Olivier et al.

    Revisiting H2O Nucleation around Au+ and Hg2+: The Peculiar "Pseudo-Soft" Character of the Gold Cation

    Ingår i Journal of Chemical Theory and Computation, s. 1900-1909, 2014.

  • Delcey, Mickaël G.; Pierloot, Kristine; Phung, Quan M.; Vancoillie, Steven et al.

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

    Ingår i Physical Chemistry, Chemical Physics - PCCP, s. 7927-7938, 2014.

  • Chen, Shufeng; Navizet, Isabelle; Lindh, Roland; Liu, Yajun et al.

    Hybrid QM/MM Simulations of the Obelin Bioluminescence and Fluorescence Reveal an Unexpected Light Emitter

    Ingår i Journal of Physical Chemistry B, s. 2896-2903, 2014.

  • Gürkan, Nilhan; Sjöqvist, Erik

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

    Ingår i Physics Letters A, s. 3050-3053, 2015.

  • Leitner, Torsten; Buchner, Franziska; Rouzee, Arnaud; Rading, Linea et al.

    Coherent wave packet dynamics in photo-excited Nal

    Ingår i EPJ Web of Conferences, s. 02027-, 2013.

  • Farahani, Pooria; Roca-Sanjuan, Daniel; Zapata, Felipe; Lindh, Roland et al.

    Revisiting the Nonadiabatic Process in 1,2-Dioxetane

    Ingår i Journal of Chemical Theory and Computation, s. 5404-5411, 2013.

  • Caldwell, Dennis

    Conundrums in Chemical Physics

    Ingår i Advances in Quantum Chemistry, s. 31-111, 2013.

  • Brändas, Erkki

    Chapter 1: The Relativistic Kepler Problem and Gödel’s Paradox

    Ingår i Progress in Theoretical Chemistry and Physics 26. Progress in Methods and Applications, s. 3-22, 2012.

  • Brändas, Erkki J.

    Some Biochemical Reflections on Information and Communication

    Ingår i Advances in Quantum Methods and Applications in Chemistry, Physics, and Biology, s. 75-98, 2013.

  • Brändas, Erkki J.

    Dissipative Structures and Biological Evolution

    Ingår i Understanding Complex Systems, s. 623-633, 2013.

  • Brändas, Erkki J.

    Arrows of Time and Fundamental Symmetries in Chemical Physics

    Ingår i International Journal of Quantum Chemistry, s. 173-184, 2013.

  • Dunne, Lawrence J.; Brändas, Erkki J.

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

    Ingår i Advances in Quantum Chemistry, s. 1-30, 2013.

  • Dunne, Lawrence J.; Brändas, Erkki J.

    Superconductivity from Repulsive Electronic Correlations on Alternant Cuprate and Iron-Based Lattices

    Ingår i International Journal of Quantum Chemistry, s. 2053-2059, 2013.

  • Hotokka, Matti; Brändas, Erkki J.; Maruani, Jean; Delgado-Barrio, Gerardo et al.

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

    Springer Science+Business Media B.V., 2013.

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    Special Issue: Seventh Congress of the International Societyfor Theoretical Chemical Physics

    Ingår i International Journal of Quantum Chemistry, s. 171-172, 2011.

  • Nishikawa, Kiyoshi; Maruani, Jean; Brändas, Erkki; Delgado-Barrio, Gerardo et al.

    Preface: Advances in Quantum Methods and Applications in Chemistry and Phyics

    Springer, 2012.

  • Sabin, John R.; Brändas, Erkki J.

    Preface: Advances in Quantum Chemistry 66

    Elsevier, 2013.

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    Solvent Effects on the Absorption Spectra of the para-Coumaric Acid Chromophore in Its Different Protonation Forms

    Ingår i Journal of Chemical Theory and Computation, s. 4481-4494, 2013.

  • Schramm, Stefan; Weiss, Dieter; Navizet, Isabelle; Roca-Sanjuán, Daniel et al.

    Investigations on the synthesis and chemiluminescence of novel 2-coumaranones

    Ingår i ARKIVOC, s. 174-188, 2013.

  • Boström, Jonas; Veryazov, Valera; Aquilante, Francesco; Bondo Pedersen, Thomas et al.

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

    Ingår i International Journal of Quantum Chemistry, s. 321-327, 2014.

  • Fernández Galván, Ignacio; Xiao, Hong-Yan; Navizet, Isabelle; Liu, Ya-Jun et al.

    S0 → S3 transition in recombination products of photodissociated dihalomethanes

    Ingår i Molecular Physics, s. 575-582, 2014.

  • Farahani, Pooria; Lundberg, Marcus; Karlsson, Hans O.

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

    Ingår i Chemical Physics, s. 134-140, 2013.

  • Caldwell, Dennis

    Conundrums in Chemical Physics

    Ingår i Advances in Quantum Chemistry, s. 31-111, 2013.

  • Dunne, Lawrence J.; Brändas, Erkki J.

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

    Ingår i Advances in Quantum Chemistry, s. 1-30, 2013.

  • Sabin, John R.; Brändas, Erkki J.

    Preface: Advances in Quantum Chemistry vol. 66

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  • Barata-Morgado, Rute; Luz Sanchez, M.; Fernández Galván, Ignacio; Corchado, Jose C. et al.

    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

    Ingår i Journal of Chemical Theory and Computation, s. 3375-3384, 2013.

  • Dunne, Lawrence J.; Brändas, Erkki J.

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

    Ingår i International Journal of Quantum Chemistry, s. 2053-2059, 2013.

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    Parallelization of a multiconfigurational perturbation theory

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  • Zhang, Jiang; Kwek, Leong Chuang; Sjöqvist, Erik; Tong, Dianmin et al.

    Quantum computation in noiseless subsystems with fast non-Abelian holonomies

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  • Johansson, Markus; Ericsson, Marie; Sjöqvist, Erik; Osterloh, Andreas et al.

    Classification scheme of pure multipartite states based on topological phases

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  • Azimi Mousolou, Vahid; Canali, Carlo M.; Sjöqvist, Erik

    Non-Abelian off-diagonal geometric phases in nano-engineered four-qubit systems

    Ingår i Europhysics letters, s. 60011-, 2013.

  • Azimi Mousolou, Vahid; Sjöqvist, Erik

    Non-Abelian geometric phases in a system of coupled quantum bits

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  • Atsumi, Michiko; Lindh, Roland; Gonzalez, Leticia; Gourlaouen, Christophe et al.

    Ab initio and DFT analysis of the low-lying electronic states of metal dihalides: quantum chemical calculations on the neutral BrMCl (M = Cu, Ag, Au)

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  • Van Severen, Marie-Celine; Ryde, Ulf; Parisel, Olivier; Piquernal, Jean-Philip et al.

    Understanding the Chemistry of Lead at a Molecular Level: The Pb(II) 6s6p Lone Pair Can Be Bisdirected in Proteins

    Ingår i Journal of Chemical Theory and Computation, s. 2416-2424, 2013.

  • Spiegelberg, Jakob; Sjöqvist, Erik

    Validity of the rotating-wave approximation in nonadiabatic holonomic quantum computation

    Ingår i Physical Review A. Atomic, Molecular, and Optical Physics, s. 054301-, 2013.

  • Merlot, Patrick; Kjaergaard, Thomas; Helgaker, Trygve; Lindh, Roland et al.

    Attractive electron-electron interactions within robust local fitting approximations

    Ingår i Journal of Computational Chemistry, s. 1486-1496, 2013.

  • Giussani, Angelo; Serrano-Andres, Luis; Merchan, Manuela; Roca-Sanjuan, Daniel et al.

    Photoinduced Formation Mechanism of the Thymine-Thymine (6-4) Adduct

    Ingår i Journal of Physical Chemistry B, s. 1999-2004, 2013.

  • Azimi Mousolou, Vahid; Canali, Carlo M.; Sjöqvist, Erik

    Unifying Geometric Entanglement and Geometric Phase in a Quantum Phase Transition

    Ingår i Physical Review A. Atomic, Molecular, and Optical Physics, s. 012310-, 2013.

  • Delcey, Mickaël G.; Lindh, Roland; Linguerri, R.; Hochlaf, M. et al.

    Communication: Theoretical prediction of the structure and spectroscopic properties of the X∼ and A∼ states of hydroxymethyl peroxy (HOCH2OO) radical

    Ingår i Journal of Chemical Physics, s. 021105-, 2013.

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    Arrows of time and fundamental symmetries in chemical physics

    Ingår i International Journal of Quantum Chemistry, s. 173-184, 2013.

  • Voronin, A. Y.; Froelich, Piotr; Nesvizhevsky, V. V.

    Gravitational states of antihydrogen near material surface

    Ingår i Hyperfine Interactions, s. 129-135, 2012.

  • Johansson, Markus; Khoury, Antonio; Singh, Kuldip; Sjöqvist, Erik et al.

    Three-qubit topological phase on entangled photon pairs

    Ingår i Physical Review A. Atomic, Molecular, and Optical Physics, s. 042112-, 2013.

  • Segarra-Marti, Javier; Roca-Sanjuan, Daniel; Merchan, Manuela; Lindh, Roland et al.

    On the photophysics and photochemistry of the water dimer

    Ingår i Journal of Chemical Physics, s. 244309-, 2012.

  • Daku, Latevi Max Lawson; Aquilante, Francesco; Robinson, Timothy W.; Hauser, Andreas et al.

    Accurate Spin-State Energetics of Transition Metal Complexes. 1. CCSD(T), CASPT2, and DFT Study of [M(NCH)(6)](2+) (M = Fe, Co)

    Ingår i Journal of Chemical Theory and Computation, s. 4216-4231, 2012.

  • Stegeby, Henrik; Piszczatowski, Konrad; Karlsson, Hans O.; Lindh, Roland et al.

    Variational calculations for the hydrogen-antihydrogen system with a mass-scaled Born-Oppenheimer potential

    Ingår i CENTRAL EUROPEAN JOURNAL OF PHYSICS, s. 1038-1053, 2012.

  • Boström, Jonas; Aquilante, Francesco; Pedersen, Thomas Bondo; Lindh, Roland et al.

    Analytical gradients of Hartree-Fock exchange with density fitting approximations

    Ingår i Journal of Chemical Theory and Computation, s. 204-212, 2013.

  • Ericsson, Marie; Sjöqvist, Erik

    Comment on `Detecting non-Abelian geometric phases with three-level Λ systems'

    Ingår i Physical Review A. Atomic, Molecular, and Optical Physics, s. 036101-, 2013.

  • Navizet, Isabelle; Roca-Sanjuán, Daniel; Yue, Ling; Liu, Ya-Jun et al.

    Are the Bio- and Chemiluminescence States of the Firefly Oxyluciferin the Same as the Fluorescence State?

    Ingår i Photochemistry and Photobiology, s. 319-325, 2013.

  • Sauri, Vicenta; Gobbo, João P.; Serrano-Pérez, Juan J.; Lundberg, Marcus et al.

    Proton/Hydrogen Transfer Mechanisms in the Guanine-€“Cytosine Base Pair: Photostability and Tautomerism

    Ingår i Journal of Chemical Theory and Computation, s. 481-496, 2013.

  • Chen, Shu-Feng; Navizet, Isabelle; Roca-Sanjuán, Daniel; Lindh, Roland et al.

    Chemiluminescence of Coelenterazine and Fluorescence of Coelenteramide: A Systematic Theoretical Study

    Ingår i Journal of Chemical Theory and Computation, s. 2796-2807, 2012.

  • Gonzalez-Ramirez, Israel; Segarra-Marti, Javier; Serrano-Andres, Luis; Merchan, Manuela et al.

    On the N-1-H and N-3-H Bond Dissociation in Uracil by Low Energy Electrons: A CASSCF/CASPT2 Study

    Ingår i Journal of Chemical Theory and Computation, s. 2769-2776, 2012.

  • Azimi Mousolou, Vahid; Canali, Carlo M.; Sjöqvist, Erik

    Universal Non-adiabatic Holonomic Gates in Quantum Dots and Single-Molecule Magnets

    Ingår i New Journal of Physics, 2014.

  • Xu, G.F.; Zhang, J.; Tong, Dianmin; Sjöqvist, Erik et al.

    Non-adiabatic holonomic quantum computation in decoherence-free subspaces

    Ingår i Physical Review Letters, 2012.

  • Hoffmann, Inga; Hamberg, Mats; Lindh, Roland; Oliw, Ernst H. et al.

    Novel insights into cyclooxygenases, linoleate diol synthases, and lipoxygenases from deuterium kinetic isotope effects and oxidation of substrate analogs

    Ingår i Biochimica et Biophysica Acta - Molecular and Cell Biology of Lipids, s. 1508-1517, 2012.

  • Aquilante, Francesco; Pedersen, Thomas Bondo; Veryazov, Valera; Lindh, Roland et al.

    MOLCAS—a software for multiconfigurational quantum chemistry calculations

    Ingår i Wiley Interdisciplinary Reviews: Computational Molecular Science, s. 143-149, 2013.

  • Gozem, Samer; Huntress, Mark; Schapiro, Igor; Lindh, Roland et al.

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

    Ingår i Journal of Chemical Theory and Computation, s. 4069-4080, 2012.

  • Yue, Ling; Roca-Sanjuán, Daniel; Lindh, Roland; Ferré, Nicolas et al.

    Can the Closed-Shell DFT Methods Describe the Thermolysis of 1,2-Dioxetanone?

    Ingår i Journal of Chemical Theory and Computation, s. 4359-4363, 2012.

  • Lundberg, Marcus; Borowski, Tomasz

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

    Ingår i Coordination chemistry reviews, s. 277-289, 2013.

  • Roca-Sanjuan, Daniel; Lundberg, Marcus; Mazziotti, D. A.; Lindh, Roland et al.

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

    Ingår i Journal of Computational Chemistry, s. 2124-2126, 2012.

  • Kieri, Emil; Holmgren, Sverker; Karlsson, Hans O.

    An adaptive pseudospectral method for wave packet dynamics

    Ingår i Journal of Chemical Physics, s. 044111:1-12, 2012.

  • Bostrom, Jonas; Pitonak, Michal; Aquilante, Francesco; Neogrady, Pavel et al.

    Coupled Cluster and Moller-Plesset Perturbation Theory Calculations of Noncovalent Intermolecular Interactions using Density Fitting with Auxiliary Basis Sets from Cholesky Decompositions

    Ingår i Journal of Chemical Theory and Computation, s. 1921-1928, 2012.

  • Roca-Sanjuan, Daniel; Aquilante, Francesco; Lindh, Roland

    Multiconfiguration second-order perturbation theory approach to strong electron correlation in chemistry and photochemistry

    Ingår i Wiley Interdisciplinary Reviews: Computational Molecular Science, s. 585-603, 2012.

  • Segarra-Marti, Javier; Merchán, Manuela; Roca Sanjuán, Daniel

    Ab initio determination of the ionization potentials of water clusters (H2O)n (n=2-6)

    Ingår i Journal of Chemical Physics, s. 244306-, 2012.

  • Navizet, Isabelle; Liu, Ya-Jun; Ferre, Nicolas; Chen, Shu-Feng et al.

    Light emission in firefly: a theoretical study

    Ingår i Luminescence (Chichester, England Print), s. 146-146, 2012.

  • Navizet, Isabelle; Liu, Ya-Jun; Ferre, Nicolas; Roca Sanjuán, Daniel et al.

    The chemistry of bioluminescence: an analysis of chemical functionalities

    Ingår i Luminescence (Chichester, England Print), s. 146-146, 2012.

  • Roca Sanjuán, Daniel; Delcey, Mickaël G.; Navizet, Isabelle; Ferre, Nicolas et al.

    WARNING: The light-emitting molecular structures responsible for the chemiluminescence and fluorescence phenomena are not necessarily the same!

    Ingår i Luminescence (Chichester, England Print), s. 155-156, 2012.

  • Brändas, Erkki J.

    Non-hermitian quantum mechanics

    Ingår i International Journal of Quantum Chemistry, s. 2764-2765, 2012.

  • Brändas, Erkki J.

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

    Ingår i Unstable States in the Continuous Spectra, s. 33-117, 2012.

  • Marazzi, Marco; Navizet, Isabelle; Lindh, Roland; Frutos, Luis Manuel et al.

    Photostability Mechanisms in Human gamma B-Crystallin: Role of the Tyrosine Corner Unveiled by Quantum Mechanics and Hybrid Quantum Mechanics/Molecular Mechanics Methodologies

    Ingår i Journal of Chemical Theory and Computation, s. 1351-1359, 2012.

  • Gobbo, Joao Paulo; Sauri, Vicenta; Roca Sanjuán, Daniel; Serrano-Andres, Luis et al.

    On the Deactivation Mechanisms of Adenine-Thymine Base Pair

    Ingår i Journal of Physical Chemistry B, s. 4089-4097, 2012.

  • Johansson, Markus; Sjöqvist, Erik; Andersson, Mauritz; Ericsson, Marie et al.

    Robustness of nonadiabatic holonomic gates

    Ingår i Physical Review A. Atomic, Molecular, and Optical Physics, s. 062322-, 2012.

  • Brändas, Erkki J.

    Time Asymmetry and the Evolution of Physical Laws

    Ingår i Advances in the Theory of Quantum Systems in Chemistry and Physics, s. 3-34, 2012.

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    Johansson, Markus

    Entanglement and Quantum Computation from a Geometric and Topological Perspective

  • Dong, Hua; Chen, Bo-Zhen; Huang, Ming-Bao; Lindh, Roland et al.

    The bergman cyclizations of the enediyne and its N-substituted analogs using multiconfigurational second-order perturbation theory

    Ingår i Journal of Computational Chemistry, s. 537-549, 2012.

  • Johansson, Markus; Ericsson, Marie; Singh, Kuldip; Sjöqvist, Erik et al.

    Topological phases and multiqubit entanglement

    Ingår i Physical Review A. Atomic, Molecular, and Optical Physics, s. 032112-1-032112-11, 2012.

  • Giussani, Angelo; Merchan, Manuela; Roca-Sanjuan, Daniel; Lindh, Roland et al.

    Essential on the Photophysics and Photochemistry of the lndole Chromophore by Using a Totally Unconstrained Theoretical Approach

    Ingår i Journal of Chemical Theory and Computation, s. 4088-4096, 2011.

  • Roca-Sanjuán, Daniel; Delcey, Mickaël G.; Navizet, Isabelle; Ferre, Nicolas et al.

    Chemiluminescence and Fluorescence States of a Small Model for Coelenteramide and Cypridina Oxyluciferin: A CASSCF/CASPT2 Study

    Ingår i Journal of Chemical Theory and Computation, s. 4060-4069, 2011.

  • Navizet, Isabelle; Liu, Ya-Jun; Ferre, Nicolas; Roca Sanjuán, Daniel et al.

    The Chemistry of Bioluminescence: An Analysis of Chemical Functionalities

    Ingår i ChemPhysChem, s. 3064-3076, 2011.

  • Robb, Mike; Siegbahn, Per; Lindh, Roland

    Foreword: Special Issue, A Celebration of the Scientific Achievements of Bjorn O. Roos

    Ingår i International Journal of Quantum Chemistry, s. 3255-3255, 2011.

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    Bjorn O. Roos: 1937-2010 Mentor, Colleague, Innovator

    Ingår i International Journal of Quantum Chemistry, s. 3256-3259, 2011.

  • Karlsson, Hans O.

    Accelerating the convergence of the Lanczos algorithm by the use of a complex symmetric Cholesky factorization: application to correlation functions in quantum molecular dynamics

    Ingår i Journal of Physics B, s. 205102-, 2011.

  • Sjöqvist, Erik

    Book review of 'More than one mystery: explorations in quantum interference' by M.P. Silverman

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    Internal symmetry and selection rules in resonant inelastic soft x-ray scattering

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    Non-Adiabatic Holonomic Quantum Computation

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  • Kormann, Katharina; Holmgren, Sverker; Karlsson, Hans O.

    Global error control of the time-propagation for the Schrödinger equation with a time-dependent Hamiltonian

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  • Levitina, T.; Brändas, Erkki J.

    Filter diagonalization with finite Fourier transform eigenfunctions

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  • Pitonak, Michal; Aquilante, Francesco; Hobza, Pavel; Neogrady, Pavel et al.

    Parallelized implementation of the CCSD(T) method in molcas using optimized virtual orbitals space and cholesky decomposed two-electron integrals

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    Spatial Quantum Beats in Vibrational Resonant Inelastic Soft X-Ray Scattering at Dissociating States in Oxygen

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    Godelian Structures and Self-Organization in Biological Systems

    Ingår i International Journal of Quantum Chemistry, s. 1321-1332, 2011.

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    Holonomic quantum logic gates

    Ingår i Quantum Theory, s. 75-81, 2002.

  • Ericsson, Marie; Montangero, Simone

    Quantum Information and Many Body Quantum Systems

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    Gravitational quantum states of Antihydrogen

    Ingår i Physical Review A. Atomic, Molecular, and Optical Physics, s. 032903-, 2011.

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    Geometric Quantum Computation

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    A Single Photon Source With Linear Optics and Squeezed States

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    Connections between relative entropy of entanglement and geometric measure of entanglement

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    Local Cloning of Arbitrarily Entangled Multipartite States

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    Geometric Effects and Computation in Spin Networks

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  • Eriksson, Leif A.; Salhi-Benachenhou, Nessima; Goscinski, Osvaldo

    Symmetry breaking in charge-transfer compounds: The effects of electric fields and substituents on the properties of bipyrazine cations

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  • Hedström, Magnus; Salhi-Benachenhou, Nessima; Calais, Jean-Louis

    Nonlinear optical properties of some substituted biphenyls

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    Structural and spectroscopic properties of a set of donor-acceptor molecules with and without spacers: Part 1. Methoxyphenyl and dimethylaminophenyl groups as donors

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    Structural and spectroscopic properties of a set of donor-acceptor molecules with and without spacers: Part 2. Piperonyl and julolidyl groups as donors

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  • Salhi-Benachenhou, Nessima; Eriksson, Leif A.; Lunell, Sten

    Density functional study of the hexamethyl-(Dewar benzene) radical cation and some related compounds

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  • Dong, XC; Salhi-Benachenhou, Nessima; Lunell, Sten

    A theoretical study of the cationic dimerization and polymerization of isobutene

    Ingår i Journal of Molecular Structure, s. 111-124, 1997.

  • Larsson, Per-Erik; Salhi-Benachenhou, Nessima; Dong, Xicheng; Lunell, Sten et al.

    Quadricyclane Radical Cation Isomerization Reactions: A Theoretical Study

    Ingår i International Journal of Quantum Chemistry, s. 1388-1395, 2002.

  • Salhi-Benachenhou, Nessima; Alvarez Idaboy, JR; Lunell, Sten

    Model calculations of matrix effects on the conversion of propene radical cations into allyl radicals in halocarbon matrices

    Ingår i Acta Chemica Scandinavica, s. 242-248, 1997.

  • Salhi-Benachenhou, Nessima; Alvarez Idaboy, JR; Lunell, Sten; Eriksson, LA et al.

    Formation of 2-hexene by cationic dimerization of propene: an ab initio and density functional theory study

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    Sampling formula for convolution with a prolate

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    On the photoproduction of DNA/RNA cyclobutane pyrimidine dimers

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    Relative state measures of correlations in bipartite quantum systems

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    Non-Abelian quantum holonomy of hydrogen-like atoms

    Ingår i Physical Review A. Atomic, Molecular, and Optical Physics, 2011.

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    Open system effects on slow light and electromagnetically induced transparency

    Ingår i Journal of Physics B, s. 135501-, 2011.

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    Global asymmetry of many-qubit correlations: A lattice-gauge-theory approach

    Ingår i Physical Review A. Atomic, Molecular, and Optical Physics, s. 032302-, 2011.

  • Tong, D. M.; Sjöqvist, Erik; Kwek, L. C.; Oh, C. H. et al.

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    Berry phase and fidelity susceptibility of the three-qubit Lipkin–Meshkov–Glick ground state

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    A perfectly matched layer applied to a reactive scattering problem

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    A Fourier-coefficient based solution of an optimal control problem in quantum chemistry

    Ingår i Journal of Optimization Theory and Applications, s. 491-506, 2010.

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    Complex Symmetry, Jordan Blocks and Microscopic Selforganization: An Examination of the Limits of Quantum Theory. Based on Nonself-adjoint Extensions with Illustrations from Chemistry and Physics

    Ingår i Self-Organization of Molecular Systems, s. 49-87, 2009.

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    Filter diagonalization with prolates. Descrete signal data.

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    Excited-state modeling of the astaxanthin dimer predicts a minor contribution from exciton coupling to the bathochromic shift in crustacyanin

    Ingår i Journal of Physical Chemistry B, s. 5311-5317, 2009.

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    Mathematical and computational tools in theoretical chemistry

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    Preface. Proceedings of the Sixth Congress of the International Society for Theoretical Chemical Physics

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    The equivalence principle from a quantum mechanical perspective

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    Microscopic self-organization and self-referential systems: a progress report.

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    A theorem for complex symmetric matrices revisited.

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    Complex Symmetric Forms and the Emergence of Jordan Blocks in Analytically Extended Quantum Theory

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    On the primary event of phytochrome: quantum chemical comparison of photoreactions at C4, C10 and C15

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    On the importance of ribose orientation in the substrate activation of the coenzyme B12-dependent mutases

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    Stability of the complex symmetric Lanczos algorithm for computing photodissociation cross sections using smooth exterior scaling or absorbing potentials.

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    Hyperfine transitions in ultracold  hydrogen: antihydrogen collisions

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    Spin-exchange in hydrogen-antihydrogen collisions

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    Resonant phenomena in antihydrogen-hydrogen scattering

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    Reduced-order modeling, error estimation, and the role of the start-vector: The recursive residue generation method revisited

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    Calculation of highly excited vibrational states using a Richardson-Leja-Davidson scheme

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    Molecular quantum wave-packet splitting and revivals in shared phase space

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    Rearrangement and hydrogen scrambling pathways of the toluene radical cation: A computational study

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    Global error control of the time-propagation for the Schrödinger equation with a time-dependent Hamiltonian

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    A Fourier-coefficient based solution of an optimal control problem in quantum chemistry

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    Experimentally testable geometric phase of sequences of Everett's relative quantum states

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    Resonances and dilatation analyticity in Liouville space

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    Indirect Measurements and the Mirror Theorem: A Liouville Formulation of Quantum Mechanics

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    New Perspectives in Theoretical Chemical Physics

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    Fundamental World of Quantum Chemistry: A Tribute to the Memory of Per-Olov Löwdin: Foreword to Volume II

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    Semiempirical configuration interaction calculations of XPS shake-up satellites in Ni(CO)(4)

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    INTERACTION BETWEEN ELECTRONIC AND NUCLEAR MOTION IN LINEAR-CHAINS

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    Wavelets - Something for quantum chemistry?

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    Finite and infinite Born-von Karman regions

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    Dynamics of particles for circular Rydberg states

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    Micromanipulation of neutral atoms with nanofabricated structures

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    Experimental and theoretical investigation of the mechanism of radiation-induced radical formation in hydrogen-bonded cocrystals of 1-methylcytosine and 5-fluorouracil

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    Quantum Theory and the Chemical Bond: Special Issue in Honor of Roy McWeeny

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    Collisions of Hydrogen and Antihydrogen

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    Size-consistency and size-intensivity aspects of many-body Green's function calculations on polymers: Characterization of the convergence of direct lattice self-energy summations

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    FOURIER REPRESENTATION METHOD FOR ACCURATE EVALUATION OF THE COULOMB AND EXCHANGE LATTICE SUMS IN EXTENDED CHAINS

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  • Dunne, L. J.; Brändas, Erkki

    D-wave Bipolaronic Condensate with Short Range Repulsive Electronic Correlations in an Extended Hubbard Model of High Tc Cuprate Superconductors

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    D-wave condensate and essential phenomenological description of some properties of high T-c cuprate superconductors

    Ingår i INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, s. 617-626, 1999.

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    Group theoretical identification of active localized orbital space in high T-c cuprate superconductors

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  • Dunne, LJ; Murrell, JN; Brändas, EJ

    Off-diagonal long-range order, eta-pairing, and Friedel oscillations in high T-c cuprate superconductors and the ground state of the extended Hubbard model

    Ingår i INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, s. 675-684, 1997.

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    Formation of beta-O4 lignin models - A theoretical study

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    On the formation of cyclobutane pyrimidine dimers in UV-irradiated DNA: Why are thymines more reactive?

    Ingår i Photochem. Photobiol., s. 159-167, 2003.

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    On the bathochromic shift of the absorption by astaxanthin in crustacyanin: A quantum chemical study

    Ingår i Chem. Phys. Lett., s. 30-38, 2003.

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    A density functional theory study of coniferyl alcohol intermonomeric cross linkages in lignin - Three-dimensional structures, stabilities and the thermodynamic control hypothesis

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    Reaction mechanism of thymine dimer formation in DNA induced by UV light

    Ingår i J. Photochem. Photobio. A, s. 95-101, 2002.

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    Spin distribution in dehydrogenated coniferyl alcohol and associated dilignol radicals

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    Thermodynamics of the photoenzymic repair mechanism studied by density functional theory

    Ingår i JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, s. 10126-10132, 2000.

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    Lignin biosynthesis and degradation - a major challenge for computational chemistry

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    Doppler-free kinetic energy release spectrum of NO2+ and ab initio CI calculations

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    Calculation of predissociation rates in O-2(2+) by ab initio MRD-CI methods

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    Spin coupling in shake-up processes

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    THE C-1S SHAKEUP SPECTRA OF BUCKMINSTERFULLERENE, ACENAPHTHYLENE, AND NAPHTHALENE, STUDIED BY HIGH-RESOLUTION X-RAY PHOTOELECTRON-SPECTROSCOPY AND QUANTUM-MECHANICAL CALCULATIONS

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    Experimental and theoretical study of the C-1s shakeup spectra from biphenyl and p-terphenyl

    Ingår i CHEMICAL PHYSICS, s. 123-130, 1997.

  • Eriksson, LA

    Sulfinylimine radical in azido-CDP- and azido-UDP-inhibited ribonucleotide reductase

    Ingår i JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, s. 8051-8054, 1998.

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    Theoretical investigation of the reaction between aluminum and propene. Comparison between calculated and experimental ESR results

    Ingår i JOURNAL OF PHYSICAL CHEMISTRY A, s. 4814-4820, 1997.

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    The reaction between aluminium and dimethyl ether - Comparative study of density functional theory and EPR results

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    Structure and dynamics of the silacyclobutane radical cation, studied by ab initio and density functional theory and electron spin resonance spectroscopy

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    Theoretical study of the insertion reactions of aluminum with H2O, NH3, HCl, and Cl-2

    Ingår i JOURNAL OF PHYSICAL CHEMISTRY A, s. 1005-1017, 1998.

  • Firle, S; Bommarco, R; Ekbom, B; Natiello, M et al.

    The influence of movement and resting behavior on the range of three carabid beetles

    Ingår i ECOLOGY, s. 2113-2122, 1998.

  • Firle, SO; Natiello, MA; Eiswirth, M

    Topological dynamics in a catalysis experiment

    Ingår i PHYSICAL REVIEW E, s. 1257-1260, 1996.

  • Folman, R; Kruger, P; Cassettari, D; Hessmo, B et al.

    Controlling cold atoms using nanofabricated surfaces: Atom chips

    Ingår i PHYSICAL REVIEW LETTERS, s. 4749-4752, 2000.

  • FRANCIS, JT; ENKVIST, C; LUNELL, S; HITCHCOCK, AP et al.

    STUDIES OF C 1S-]PI-ASTERISK TRIPLET-STATES OF CARBON-MONOXIDE, BENZENE, ETHYLENE, AND ACETYLENE

    Ingår i CANADIAN JOURNAL OF PHYSICS, s. 879-884, 1994.

  • Fängström, Torbjörn; Edvardsson, David; Ericsson, Marie; Lunell, Sten et al.

    Density functional study of chlorine-oxygen compounds related to the ClO self-reaction

    Ingår i International Journal of Quantum Chemistry, s. 203-217, 1998.

  • GARCIA, JR; CEBRAL, JR; SCOCCIMARRO, ER; WAHNON, P et al.

    A CATALOG OF VARIABLE-STARS IN THE LOWER INSTABILITY STRIP

    Ingår i ASTRONOMY & ASTROPHYSICS SUPPLEMENT SERIES, s. 201-262, 1995.

  • Gauld, JW; Eriksson, LA

    Oxidative degradation of pyruvate formate-lyase

    Ingår i JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, s. 2035-2040, 2000.

  • Goscinski, O; Hagg, L

    The maximum entropy method and relaxation for multiple collisions involving highly charged ions

    Ingår i INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, s. 689-698, 1996.

  • Hedstrom, M; Deumens, E; Ohrn, Y

    Electron nuclear dynamics of charge-transfer collisions of protons with atomic oxygen

    Ingår i PHYSICAL REVIEW A, s. 2625-2628, 1998.

  • Hedstrom, M; Morales, JA; Deumens, E; Ohrn, Y et al.

    Electron nuclear dynamics of H++H2O collisions

    Ingår i CHEMICAL PHYSICS LETTERS, s. 241-246, 1997.

  • Himo, F; Babcock, GT; Eriksson, LA

    Tyrosyl radical in galactose oxidase not strongly perturbed by cysteine cross-link

    Ingår i CHEMICAL PHYSICS LETTERS, s. 374-378, 1999.

  • Himo, F; Babcock, GT; Eriksson, LA

    Conformational analysis of quinone anion radicals in photosystem II and photosynthetic bacteria

    Ingår i JOURNAL OF PHYSICAL CHEMISTRY A, s. 3745-3749, 1999.

  • Himo, F; Eriksson, LA

    On the local structure of the glycyl radical in different enzymes

    Ingår i JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2, s. 305-308, 1998.

  • Himo, F; Eriksson, LA; Blomberg, MRA; Siegbahn, PEM et al.

    Substituent effects on OH bond strength and hyperfine properties of phenol, as model for modified tyrosyl radicals in proteins

    Ingår i INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, s. 714-723, 2000.

  • Himo, F; Eriksson, LA; Maseras, F; Siegbahn, PEM et al.

    Catalytic mechanism of galactose oxidase: A theoretical study

    Ingår i JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, s. 8031-8036, 2000.

  • HUANG, MB; SUTER, HU; ENGELS, B; PEYERIMHOFF, SD et al.

    MULTIREFERENCE CONFIGURATION-INTERACTION AND DENSITY-FUNCTIONAL STUDY OF THE AZETIDINE RADICAL-CATION AND THE NEUTRAL AZETIDIN-1-YL RADICAL

    Ingår i JOURNAL OF PHYSICAL CHEMISTRY, s. 9724-9729, 1995.

  • Jonsell, S; Monkhorst, HJ

    Effects from changes in the final state spectrum on the neutrino mass determination from T-2 beta decay experiments

    Ingår i PHYSICAL REVIEW LETTERS, s. 4476-4479, 1996.

  • JURIMAE, T; STRANDBERG, M; KARELSON, M; CALAIS, JL et al.

    A SEMIEMPIRICAL STUDY OF HETEROCYCLE OLIGOMERS AND POLYMERS IN DIFFERENT DIELECTRIC MEDIA

    Ingår i INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, s. 369-379, 1995.

  • Karis, O; Hernnas, B; Puglia, C; Nilsson, A et al.

    Manifestation of the paramagnetic splitting of physisorbed O-2 in core and valence spectroscopies

    Ingår i SURFACE SCIENCE, s. 511-517, 1996.

  • Karlsson, EB; Brändas, E

    Modern studies of basic quantum concepts and phenomena

    Ingår i PHYSICA SCRIPTA, s. 7-15, 1998.

  • Karlsson, Hans O.

    Lanczos algorithms and cross correlation functions

    Ingår i Journal of Theoretical and Computatational Chemistry, s. 523 523-, 2003.

  • Karlsson, Hans O

    Accurate resonances and effective absorption of flux using smooth exterior scaling

    Ingår i Journal of Chemical Physics, s. 9366-9371, 1998.

  • Karlsson, Hans O

    Exterior complex dilation for grid methods: Application to the cumulative reaction probability

    Ingår i Journal of Chemical Physics, s. 3849-3853, 1998.

  • Karlsson, Hans O

    Predissociation resonances in CO and IBr: Smooth exterior scaling combined with the discrete variable representation

    Ingår i European Physical Journal D, s. 207-212, 2000.

  • Karlsson, Hans O; Bendazzoli, GL; Goscinski, Osvaldo; Evangelisti, S et al.

    Density of states of alternant cyclic polyenes (CH)(N) by a direct Lanczos method

    Ingår i International Journal of Quantum Chemistry, s. 719-728, 1997.

  • KARLSSON, HO; GOSCINSKI, O

    AUTOCORRELATION FUNCTIONS IN THE PHOTOIONIZATION OF HYDROGEN IN ELECTRIC AND MAGNETIC-FIELDS

    Ingår i PHYSICAL REVIEW A, s. 1154-1158, 1995.

  • Kasai, PH; Eriksson, LA

    Methylene imino radical H2CN center dot: matrix isolation ESR and density functional theory study

    Ingår i MOLECULAR PHYSICS, s. 993-1000, 1999.

  • KNUTS, S; MINAEV, BF; VAHTRAS, O; AGREN, H et al.

    SPIN-ORBIT-COUPLING IN THE INTERSYSTEM CROSSING OF THE RING-OPENED OXIRANE BIRADICAL

    Ingår i INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, s. 23-34, 1995.

  • Kotomin, EA; Popov, AI; Stashans, A

    Computer modelling of radiation damage in cation sublattice of corundum

    Ingår i PHYSICA STATUS SOLIDI B-BASIC RESEARCH, s. 69-73, 1998.

  • Kotomin, EA; Stashans, A; Jacobs, PWM

    Modelling of point defects alpha-Al2O3

    Ingår i RADIATION EFFECTS AND DEFECTS IN SOLIDS, s. 87-90, 1995.

  • KOTOMIN, EA; STASHANS, A; KANTOROVICH, LN; LIFSHITZ, AI et al.

    CALCULATIONS OF THE GEOMETRY AND OPTICAL-PROPERTIES OF F-MG CENTERS AND DIMER (F-2-TYPE) CENTERS IN CORUNDUM CRYSTALS

    Ingår i PHYSICAL REVIEW B-CONDENSED MATTER, s. 8770-8778, 1995.

  • LARSSON, K; CARLSSON, JO; LUNELL, S

    NEAREST-NEIGHBOR INFLUENCE ON HYDROCARBON ADSORPTION ON DIAMOND(111) STUDIED BY AB-INITIO CALCULATIONS

    Ingår i PHYSICAL REVIEW B-CONDENSED MATTER, s. 10003-10012, 1995.

  • Larsson, K; Lunell, S

    Stability of halogen-terminated diamond (111) surfaces

    Ingår i JOURNAL OF PHYSICAL CHEMISTRY A, s. 76-82, 1997.

  • Larsson, K; Lunell, S

    Adsorption of halogen-containing methane on diamond

    Ingår i DIAMOND AND RELATED MATERIALS, s. 1138-1143, 1998.

  • Larsson, PE; Kristensen, LM; Mikkelsen, KV

    Studies of hyperpolarizabilities for para-nitroaniline in the charge-transfer state: Application of a reaction-field response method

    Ingår i INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, s. 449-456, 1999.

  • Lassmann, G; Eriksson, LA; Himo, F; Lendzian, F et al.

    Electronic structure of a transient histidine radical in liquid aqueous solution: EPR continuous-flow studies and density functional calculations

    Ingår i JOURNAL OF PHYSICAL CHEMISTRY A, s. 1283-1290, 1999.

  • Lassmann, G; Eriksson, LA; Lendzian, F; Lubitz, W et al.

    Structure of a transient neutral histidine radical in solution: EPR continuous-flow studies in a Ti3+/EDTA-Fenton system and density functional calculations

    Ingår i JOURNAL OF PHYSICAL CHEMISTRY A, s. 9144-9152, 2000.

  • Levitina T., Brändas E. J.

    Angle Dependent Total Cross Sections and the Optical Theorem

    1999.

  • Levitina, T; Brändas, EJ

    The Prolate Spheroidal Wave Functions for Signal Processing

    1999.

  • Levitina, T; Brändas, EJ

    Partial waves in the nonspherical case

    Ingår i International Journal of Quantum Chemistry, s. 5-9, 1996.

  • Levitina, T; Brändas, EJ

    Scattering by a potential separable in ellipsoidal coordinates

    Ingår i International Journal of Quantum Chemistry, s. 601-608, 1997.

  • Levitina, T; Brändas, EJ

    Perturbed ellipsoidal wave functions for quantum scattering

    Ingår i INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, s. 1017-1022, 1998.

  • Levitina, Tatiana; Brändas, Erkki J.

    Erratum: Computers and Chemistry 25(1) (2001) 55-67

    Ingår i Computational Biology and Chemistry, s. 55-67, 2003.

  • Levitina, Tatiana; Brändas, Erkki J

    On the Schrödinger equation in ellipsoidal coordinates

    Ingår i Computer Physics Communications, s. 107-113, 2000.

  • LOWDIN, PO

    THE HISTORICAL DEVELOPMENT OF THE ELECTRON CORRELATION-PROBLEM

    Ingår i INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, s. 77-102, 1995.

  • LOWDIN, PO

    ON FUNDAMENTALS, LOGIC, AND THE CONNECTION BETWEEN THE NATURAL-SCIENCES

    Ingår i INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, s. 97-103, 1995.

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    SOME REMARKS ON PROPAGATORS AND RESOLVENTS

    Ingår i THEORETICA CHIMICA ACTA, s. 277-285, 1994.

  • LOWDIN, PO

    INTERNATIONAL-JOURNAL-OF-QUANTUM-CHEMISTRY - A JOURNAL DEVOTED TO QUANTUM-THEORY AND COMPUTATIONS IN CHEMISTRY, CONDENSED MATTER PHYSICS, AND BIOLOGY

    Ingår i INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1995.

  • LOWDIN, PO

    INTERNATIONAL JOURNAL OF QUANTUM-CHEMISTRY - A JOURNAL DEVOTED TO QUANTUM-THEORY AND COMPUTATIONS IN CHEMISTRY, CONDENSED MATTER PHYSICS, AND BIOLOGY

    Ingår i INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1995.

  • Lowdin, PO

    International Journal of Quantum Chemistry - A journal devoted to quantum theory and computations in chemistry, condensed matter physics, and biology

    Ingår i INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1996.

  • Lowdin, PO

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

    Ingår i INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, s. 157-169, 1997.

  • Lowdin, PO

    Some comments on the properties of unitary transformations on linear spaces having an indefinite metric and the connection with the theory of spin

    Ingår i INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, s. 549-568, 1996.

  • Lowdin, PO

    Some aspects on the Bloch-Lindgren equation and a comparison with the partitioning technique

    Ingår i ADVANCES IN QUANTUM CHEMISTRY, s. 415-432, 1998.

  • Lowdin, PO

    Connection between semi-empirical and ab initio methods in the quantum theory of molecular electronic spectra

    Ingår i INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, s. 379-391, 1999.

  • Lowdin, P-O; Brändas EJ, Ohrn Y; Goscinski O, Sabin JR; Lunell S, Zerner M et al.

    Introduction Special Issue in Memory of Jean-Louis Calais

    Ingår i International Journal of Quantum Chemistry, 1997.

  • Lowdin, P-O; Sabin, JR; Zerner, MC; Brändas, EJ et al.

    Preface

    Ingår i Advances in Quantum Chemistry, s. 1-388, 1999.

  • Lundqvist, M; Edvardsson, D; Baltzer, P; Larsson, M et al.

    Observation of predissociation and tunnelling processes in O-2(2+): A study using Doppler free kinetic energy release spectroscopy and ab initio CI calculations

    Ingår i JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, s. 499-514, 1996.

  • Lundqvist, M; Edvardsson, D; Baltzer, P; Wannberg, B et al.

    Doppler-free kinetic energy release spectrum of N-2(2+)

    Ingår i JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, s. 1489-1499, 1996.

  • Lundqvist, MJ; Eriksson, LA

    Hydroxyl radical reactions with phenol as a model for generation of biologically reactive tyrosyl radicals

    Ingår i JOURNAL OF PHYSICAL CHEMISTRY B, s. 848-855, 2000.

  • Lunell, S; Gauld, JW; Kadam, RM; Itagaki, Y et al.

    Theoretical and experimental studies of the benzene radical cation: Effects of selective deuteration

    Ingår i ADVANCES IN QUANTUM CHEMISTRY, s. 339-355, 1999.

  • Lunell, S; Stashans, A; Ojamae, L; Lindström, H et al.

    Li and Na diffusion in TiO2 from quantum chemical theory versus electrochemical experiment

    Ingår i JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, s. 7374 7374-7380 7380, 1997.

  • Nakayama, Y; Persson, P; Lunell, S; Kowalczyk, SP et al.

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

    Ingår i JOURNAL OF VACUUM SCIENCE & TECHNOLOGY A-VACUUM SURFACES AND FILMS, s. 2791-2799, 1999.

  • Nilsson, JA; Eriksson, LA; Laaksonen, A

    Molecular dynamics simulations of plastoquinone in solution

    Ingår i MOLECULAR PHYSICS, s. 247-253, 2001.

  • Ortiz, JV; Kurtz, H

    Propagating Insight: A Tribute to Yngve Ohrn

    Ingår i Advances in Quantum Chemistry, 1999.

  • Persson, P; Bergstrom, R; Lunell, S

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

    Ingår i JOURNAL OF PHYSICAL CHEMISTRY B, s. 10348-10351, 2000.

  • Persson, P; Bustad, J; Zerner, MC

    INDO calculations of small copper clusters and CO adsorbed on copper(100) surfaces

    Ingår i JOURNAL OF COMPUTATIONAL CHEMISTRY, s. 1221-1228, 2000.

  • Persson, P; Lunell, S

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

    Ingår i SOLAR ENERGY MATERIALS AND SOLAR CELLS, s. 139-148, 2000.

  • Persson, P; Lunell, S; Bruhwiler, PA; Schnadt, J et al.

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

    Ingår i JOURNAL OF CHEMICAL PHYSICS, s. 3945-3948, 2000.

  • Persson, P; Ojamae, L

    Periodic Hartree-Fock study of the adsorption of formic acid on ZnO(10(1)over-bar-0)

    Ingår i CHEMICAL PHYSICS LETTERS, s. 302-308, 2000.

  • POHL, A; CALAIS, JL

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

    Ingår i JOURNAL OF CHEMICAL PHYSICS, s. 3269-3280, 1995.

  • Rees, D; Fujimoto, H

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

    Ingår i International Journal of Quantum Chemistry, 1999.

  • Rensmo, H; Lunell, S; Siegbahn, H

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

    Ingår i JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY, s. 117-124, 1998.

  • Rensmo, H; Westermark, K; Södergren, S; Kohle, O et al.

    XPS studies of Ru-polypyridine complexes for solar cell applications

    Ingår i JOURNAL OF CHEMICAL PHYSICS, s. 2744-2750, 1999.

  • Rotenberg, E; Enkvist, C; Bruhwiler, PA; Maxwell, AJ et al.

    Local-field effects on photoemission of C-60

    Ingår i PHYSICAL REVIEW B-CONDENSED MATTER, s. R5279-R5282, 1996.

  • Rung, J., Schlitt, T., Brazma, A., Frievalds, K. and Vito, J.

    Building and Analysing Genome-wide Disruption Networks

    Ingår i Bioinformatics, s. 1-9, 2002.

  • Schnadt, J., Schiessling, J., O'Shea, J.N., Gray, S.M., Patthey, L., Johansson, M.K.J., Shi, M., Krepansky, J., Åhlund, J., Karlsson, P.G., Persson, P., Mårtensson, N., and Brühwiler, P.A.

    Structural study of adsorption of isonicotinic acid and related molecules on rutile TiO2(110). I: XAS and STM

    Ingår i Surface Science, s. 39-, 2003.

  • Shiotani, M; Isamoto, N; Hayashi, M; Fangstrom, T et al.

    Deuterium isotope effects on rotation of methyl hydrogens. A study of the dimethyl ether radical cation by ESR spectroscopy and ab initio and density functional theory

    Ingår i JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, s. 12281-12288, 2000.

  • Sorensen, SL; Osborne, SJ; Ausmees, A; Kikas, A et al.

    Site-selective participator decay of core-excited butadiene

    Ingår i JOURNAL OF CHEMICAL PHYSICS, s. 10719-10724, 1996.

  • Springborg, M; Pohl, A

    Forces, muffin-tin orbitals, and helical polymers

    Ingår i JOURNAL OF PHYSICS-CONDENSED MATTER, s. 7243-7257, 1999.

  • Stashans, A; Lunell, S

    Semiempirical calculations on WO3 and MxWO3 crystals (M=H, Li, Na)

    Ingår i INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, s. 729-735, 1997.

  • Stashans, A; Lunell, S; Grimes, RW

    Theoretical study of perfect and defective TiO2 crystals

    Ingår i JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, s. 1293-1301, 1996.

  • Stashans, Arvids; Lunell, Sten; Bergström, Robert; Hagfeldt, Anders et al.

    Theoretical study of lithium intercalation in rutile and anatase

    Ingår i Physical Review B Condensed Matter, s. 159-170, 1996.

  • Wallenius, J; Kamimura, M

    Resonance energies of meta-stable dt mu*

    Ingår i HYPERFINE INTERACTIONS, s. 319-324, 1996.

  • Wang, P; Shiotani, M; Lunell, S

    Structure and dynamics of radical cations of selectively deuteriated cyclohexanes: an ESR and ab initio study

    Ingår i CHEMICAL PHYSICS LETTERS, s. 110-114, 1998.

  • Werst, DW; Han, P; Choure, SC; Vinokur, EI et al.

    Hydrogen atom addition to hydrocarbon guests in radiolyzed zeolites

    Ingår i JOURNAL OF PHYSICAL CHEMISTRY B, s. 9219-9230, 1999.

  • Wetmore, SD; Boyd, RJ; Eriksson, LA

    Electron affinities and ionization potentials of nucleotide bases

    Ingår i CHEMICAL PHYSICS LETTERS, s. 129-135, 2000.

  • Wetmore, SD; Boyd, RJ; Eriksson, LA

    Comparison of experimental and calculated hyperfine coupling constants. Which radicals are formed in irradiated guanine?

    Ingår i JOURNAL OF PHYSICAL CHEMISTRY B, s. 9332-9343, 1998.

  • Wetmore, SD; Boyd, RJ; Eriksson, LA

    Theoretical investigation of adenine radicals generated in irradiated DNA components

    Ingår i JOURNAL OF PHYSICAL CHEMISTRY B, s. 10602-10614, 1998.

  • Wetmore, SD; Boyd, RJ; Eriksson, LA; Laaksonen, A et al.

    A combined quantum mechanics and molecular dynamics study of small Jahn-Teller distorted hydrocarbons: Another difficult test for density-functional theory

    Ingår i JOURNAL OF CHEMICAL PHYSICS, s. 12059-12069, 1999.

  • Wilson, S; Raimondi, M; Cooper, DL

    Quantum Theory of Chemical Bonding: Special Issue in Memory of Joseph Gerratt

    Ingår i International Journal of Quantum Chemistry, 1999.

  • Zhukovskii, YF; Kotomin, EA; Nieminen, RM; Stashans, A et al.

    Quantum-chemical simulations of free and bound hole polarons in corundum crystal

    Ingår i COMPUTATIONAL MATERIALS SCIENCE, s. 285-294, 1997.

  • Zimmerman, C., Willig, F., Ramakrishna, S., Eichberger, R., Ernstorfer, R., Biswas, N., Storck, W., and Persson, P.

    Electronic coupling and coherence effects in ultrafast heterogeneous electron transfer

    Ingår i Ultrafast Phenomena XIII, s. 328-330, 2003.

  • Zimmermann, MG; Firle, SO; Natiello, MA; Hildebrand, M et al.

    Pulse bifurcation and transition to spatiotemporal chaos in an excitable reaction-diffusion model

    Ingår i PHYSICA D, s. 92-104, 1997.

  • Zimmermann, MG; Natiello, MA

    Homoclinic and heteroclinic bifurcations close to a twisted heteroclinic cycle

    Ingår i INTERNATIONAL JOURNAL OF BIFURCATION AND CHAOS, s. 359-375, 1998.

  • Zimmermann, MG; Natiello, MA; Solari, HG

    Sil'nikov-saddle-node interaction near a codimension-2 bifurcation: Laser with injected signal

    Ingår i PHYSICA D, s. 293-314, 1997.

  • Persson, Petter; Stashans, Arvids; Bergström, Robert; Lunell, Sten et al.

    Periodic INDO calculations of organic adsorbates on a TiO2 surface

    Ingår i Int. J. Quant. Chem., s. 1055-1066, 1998.

  • Kino, Yasushi; Yamanaka, Nobuhiro; Kamimura, Masao; Froelich, Piotr et al.

    High-Precision Calculation of the Energy Levels and Auger Decay Rates of the Metastable States of the Antiprotonic Helium Atoms

    Ingår i Hyperfine Interactions, s. 179-, 2001.

  • Kormann, Katharina; Holmgren, Sverker; Karlsson, Hans O.

    Accurate time propagation for the Schrödinger equation with an explicitly time-dependent Hamiltonian

    Ingår i Journal of Chemical Physics, s. 184101:1-11, 2008.

  • Karlsson, Hans; Nyström, Ingela

    UPPMAX Progress Report

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  • Borg, O. Anders; Karlsson, Daniel; Isomäki-Krondahl, Magnus; Davidsson, Jan et al.

    Predissociation of Chlorobenzene, beyond the pseudo-diatomic model

    Ingår i Chemical Physics Letters, s. 123-126, 2008.

  • Liu, Ya-Jun; Persson, Petter; Karlsson, Hans O.; Lunell, Sten et al.

    Photodissociation of Bromobenzene, Dibromobenzene, and 1,3,5-Tribromobenzene

    Ingår i Journal of Chemical Physics, s. 6502-, 2004.

  • Häggsalen, Ångströmlaboratoriet, Lägerhyddsvägen 1, Uppsala 2008-03-19 kl 10:15

    Borg, Anders

    Theoretical Photochemistry: Halogenated Arenes, Phytochromobilin, Ru(II)polypyridyl complexes and 6-4 photoadducts

  • Borg, Anders

    A singlet mechanism for photodissociation of bromofluorobenzenes

    Ingår i Chemical Physics Letters, s. 57-62, 2007.

  • Borg, Anders; Durbeej, Bo

    Which Factors Determine the Acidity of the Phytochromobilin Chromophore of Plant Phytochrome?

    Ingår i Physical Chemistry, Chemical Physics - PCCP, s. 2528-2537, 2008.

  • Borg, Anders; Karlsson, Daniel; Isomäki-Krondahl, Magnus; Davidsson, Jan et al.

    The mechanism for Photodissociation of Chlorobenzene - Beyond the pseudo-diatomic level

    Ingår i Chemical Physics Letters

  • Borg, Anders; Liu, Ya-Jun; Persson, Petter; Lunell, Sten et al.

    Photochemistry of Bromofluorobenzenes

    Ingår i Journal of Physical Chemistry A, s. 7045-, 2006.

  • Borg, O. Anders; Durbeej, Bo

    Relative Ground and Excited-State pKa Values of Phytochromobilin in the Photoactivation of Phytochrome: A Computational StudyRelative Ground and Excited-State pKa Values of Phytochromobilin in the Photoactivation of Phytochrome: A Computational Study

    Ingår i Journal of Physical Chemistry B, s. 11554-11565, 2007.

  • Borg, O. Anders; Godinho, Sofia; Lundqvist, Maria; Lunell, Sten et al.

    A Computational Study on the Lowest Triplet State of Ruthenium Polypyridyl Complexes used in Artificial Photosynthesis

    Ingår i Journal of Physical Chemistry A, s. 4470-4476, 2008.

  • Durbeej, Bo; Borg, Anders; Eriksson, Leif

    Computational evidence in favor of a protonated chromophore in the photoactivation of phytochrome

    Ingår i Chemical Physics Letters, s. 83-, 2005.

  • Durbeej, Bo; Borg, Anders; Eriksson, Leif

    Phytochromobilin C15-Z,syn -> C15-E,anti isomerization: concerted or stepwise?

    Ingår i Physical Chemistry Chemical Physics, s. 5066-, 2004.

  • Karlsson, Daniel; Borg, Anders; Lunell, Sten; Davidsson, Jan et al.

    Experimental and theoretical study of the photodissociation of bromo-3-fluorobenzene

    Ingår i Journal of Chemical Physics, s. 034307-, 2008.

  • Forrey, Robert C.; Dalgarno, Alex; Vanne, Yulian V.; Saenz, Alejandro et al.

    Nonadiabatic coupling in cold collisions of spin-polarized metastable hydrogen atoms

    Ingår i Physical Review A. Atomic, Molecular, and Optical Physics, s. 052709-, 2007.

  • Larsson, Per-Erik; Salhi-Benachenhou, Nessima; Lunell, Sten

    Quadricyclane Radical Cation Rearrangements: A Computational Study of the Transformations to 1,3,5-Cycloheptatriene and Norbornadiene

    Ingår i Chemistry - A European Journal, s. 681-688, 2004.

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    Quantum Chemical Studies of Radical Cation Rearrangement, Radical Carbonylation, and Homolytic Substitution Reactions

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    Isomerization pathways from the norbornadiene to the cycloheptatriene radical cation by opening a bridgehead-methylene bond: a theoretical investigation

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    McLafferty rearrangement of the radical cations of butanal and 3-fluorobutanal: A theoretical investigation of the concerted and stepwise mechanisms

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    Quantum Holonomies: Concepts and Applications to Quantum Computing and Interferometry

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    Direct ESR evidence for SH2 type reaction of methyl radical with methylsilane and methylgermane in a low temperature solid: A deuterium labeling study

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    Cold Collisions of Spin-Polarized Metastable Hydrogen Atoms

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    Synthesis and Electron Transfer Studies of Ruthenium−Terpyridine-Based Dyads Attached to Nanostructured TiO2

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    Computational Investigation of Dye-Sensitized Solar Cells

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    Anchor group influence on molecule–metal oxide interfaces: Periodic hybrid DFT study of pyridine bound to TiO2 via carboxylic and phosphonic acid

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    Time-marching methods for the time-dependent Schrödinger equation

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    Correlation functions and thermal rate constants

    Ingår i Journal of Physical Chemistry A, s. 2599-2603, 2001.

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    Injection time in the metaloxide-molecule interface calculated within the tight-binding model

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    A study of the inner-valence ionization region in HCl and DCl

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    Natural Orbitals from Generalized Sturmian Calculations

    Ingår i Advances in Quantum Chemistry, vol. 43, s. 207-216, 2003.

  • Photochemistry of Fluorinated Bromobenzenes and Phytochromobilin

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    Confirmation of non adiabatic vibrational progression in the inner valence 4sigmaminus photoionization band of DCl and HCl

    Ingår i Phys Rev A, 2002.

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    Collisions of H and Hbar

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    Collisions between metastable hydrogen atoms at thermal energies

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    Quantum chemistry of antimatter

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