Latest publications

  • Holmsen, Marte Sofie; Nova, Ainara; Hylland, Knut Tormodssønn; Wragg, David; Øien-Ødegaard, Sigurd; Heyn, Richard H. & Tilset, Mats (2018). Synthesis of a (N,C,C) Au(III) pincer complex via Csp3–H bond activation: increasing catalyst robustness by rational catalyst design. Chemical Communications.  ISSN 1359-7345. . doi: 10.1039/c8cc05489d
  • Artus Suarez, Lluis; Culakova, Zuzana; Balcells, David; Bernskoetter, Wesley H; Eisenstein, Odile; Goldberg, Karen I.; Hazari, Nilay; Tilset, Mats & Nova, Ainara (2018). The Key Role of the Hemiaminal Intermediate in the Iron-Catalyzed Deaminative Hydrogenation of Amides. ACS Catalysis.  ISSN 2155-5435.  8, s 8751- 8762 . doi: 10.1021/acscatal.8b02184
  • Grajeda, Javier; Nova, Ainara; Balcells, David; Tilset, Mats; Wragg, David & Heyn, Richard H. (2018). Synthesis and Characterization of Stable Gold(III) PNP Pincer Complexes. European Journal of Inorganic Chemistry.  ISSN 1434-1948. . doi: 10.1002/ejic.201800019
  • Gordon, Christopher; Shirase, Satoru; Yamamoto, Keishi; Andersen, Richard A; Eisenstein, Odile & Copéret, Christophe (2018). NMR chemical shift analysis decodes olefin oligo- and polymerization activity of d0 group 4 metal complexes. Proceedings of the National Academy of Sciences of the United States of America.  ISSN 0027-8424.  115, s E5857- E5876 . doi: 10.1073/pnas.1803382115
  • Sen, Sangita; Shee, Avijit & Mukherjee, Debashis (2018). Inclusion of orbital relaxation and correlation through the unitary group adapted open shell coupled cluster theory using non-relativistic and scalar relativistic Hamiltonians to study the core ionization potential of molecules containing light to medium-heavy elements. Journal of Chemical Physics.  ISSN 0021-9606.  148(5) . doi: 10.1063/1.5018086
  • Shopov, Dimitar Y; Sharninghausen, Liam S.; Sinha, Shashi Bhushan; Mercado, Brandon Q.; Balcells, David; Brudvig, Gary W. & Crabtree, Robert H. (2018). A Dinuclear Iridium(V,V) Oxo-Bridged Complex Characterized Using a Bulk Electrolysis Technique for Crystallizing Highly Oxidizing Compounds. Inorganic Chemistry.  ISSN 0020-1669.  57(9), s 5684- 5691 . doi: 10.1021/acs.inorgchem.8b00757
  • Sen, Sangita & Tellgren, Erik (2018). Non-perturbative calculation of orbital and spin effects in molecules subject to non-uniform magnetic fields. Journal of Chemical Physics.  ISSN 0021-9606.  148, s 184112
  • Valiev, Rashid R.; Fliegl, Heike & Sundholm, Dage (2018). Bicycloaromaticity and Baird-type bicycloaromaticity of dithienothiophene-bridged [34]octaphyrins. Physical Chemistry, Chemical Physics - PCCP.  ISSN 1463-9076. . doi: 10.1039/C8CP03112F Full text in Research Archive.
  • Nishiyama, Akihide; Fukuda, Masaya; Mori, Shigeki; Furukawa, Ko; Fliegl, Heike; Furuta, Hiroyuki & Shimizu, Soji (2018). First Rational Synthesis of Antiaromatic 5,15‐Dioxaporphyrin and Its β,β‐Linked Dimer Formation upon Oxidation. Angewandte Chemie International Edition.  ISSN 1433-7851.  57(31), s 9728- 9733 . doi: 10.1002/anie.201804648 Full text in Research Archive. Show summary
  • Valiev, Rashid R.; Benkyi, Isaac; Konyshev, Yuri V.; Fliegl, Heike & Sundholm, Dage (2018). Computational Studies of Aromatic and Photophysical Properties of Expanded Porphyrins. Journal of Physical Chemistry A.  ISSN 1089-5639.  122(20), s 4756- 4767 . doi: 10.1021/acs.jpca.8b02311
  • Kumar, Chandan; Fliegl, Heike; Jensen, Frank; Teale, Andrew M.; Reine, Simen Sommerfelt & Kjærgaard, Thomas (2018). Accelerating Kohn‐Sham response theory using density fitting and the auxiliary‐density‐matrix method. International Journal of Quantum Chemistry.  ISSN 0020-7608. . doi: 10.1002/qua.25639
  • Wirz, Lukas Nico; Dimitrova, Maria; Fliegl, Heike & Sundholm, Dage (2018). Magnetically Induced Ring-Current Strengths in Möbius Twisted Annulenes. Chemical Physics Letters.  ISSN 0009-2614.  9(7), s 1627- 1632 . doi: 10.1021/acs.jpclett.8b00440
  • Platania, Elena; Streeton, Noëlle Lynn Wenger; Kutzke, Hartmut; Karlsson, Arne; Uggerud, Einar & Andersen, Niels Højmark (2018). Infrared, Raman and Computational Study of a Crystalline Mononuclear Copper Complex of relevance to the Pigment Verdigris. Vibrational Spectroscopy.  ISSN 0924-2031.  97, s 66- 74 . doi: 10.1016/j.vibspec.2018.05.004
  • Tan, Wen; Zhu, Liang; Mikoviny, Tomas; Nielsen, Claus Jørgen; Wisthaler, Armin; Eichler, Philipp; Müller, Markus; D'Anna, Barbara; Farren, Naomi J.; Hamilton, Jacquiline F.; Pettersson, Jan B.C.; Hallquist, Mattias; Antonsen, Simen Gjelseth & Stenstrøm, Yngve H. (2018). Theoretical and experimental study on the reaction of tert-butylamine with OH radicals in the atmosphere. Journal of Physical Chemistry A.  ISSN 1089-5639.  122(18), s 4470- 4480 . doi: 10.1021/acs.jpca.8b01862
  • Nova, Ainara & Balcells, David (2018). Designing Pd and Ni Catalysts for Cross-Coupling Reactions by Minimizing Off-Cycle Species. ACS Catalysis.  ISSN 2155-5435.  8, s 3499 . doi: 10.1021/acscatal.8b00230
  • Thoresen, Eirik Mydske; Balcells, David; Øien-Ødegaard, Sigurd; Hylland, Knut Tormodssønn; Tilset, Mats & Amedjkouh, Mohamed (2018). Cyclometalated Ruthenium Complexes with Carboxylated Ligands from a Combined Experimental/Computational Perspective. Dalton Transactions.  ISSN 1477-9226.  47(8), s 2589- 2601 . doi: 10.1039/c7dt03935b
  • Gordon, Christopher P.; Yamamoto, Keishi; Searles, Keith; Shirase, Satoru; Andersen, Richard A; Eisenstein, Odile & Copéret, Christophe (2018). Metal alkyls programmed to generate metal alkylidenes by a-H abstraction: prognosis from NMR chemical shift. Chemical Science.  ISSN 2041-6520.  9(7), s 1912- 1918 . doi: 10.1039/c7sc05039a Full text in Research Archive.
  • Heilemann Myhre, Rolf (2018). Demonstrating that the nonorthogonal orbital optimized coupled cluster model converges to full configuration interaction. Journal of Chemical Physics.  ISSN 0021-9606.  148(9), s 094110 . doi: 10.1063/1.5006160 Full text in Research Archive.
  • Heilemann Myhre, Rolf; Wolf, Thomas J.A.; Cheng, Lan; Nandi, Saikat; Coriani, Sonia; Gühr, Marcus & Koch, Henrik (2018). A theoretical and experimental benchmark study of core-excited states in nitrogen. Journal of Chemical Physics.  ISSN 0021-9606.  148:064106(6), s 1- 8 . doi: 10.1063/1.5011148
  • Laestadius, Andre & Tellgren, Erik (2018). Density-wave-function mapping in degenerate current-density-functional theory. Physical Review A. Atomic, Molecular, and Optical Physics.  ISSN 1050-2947.  97(2) . doi: 10.1103/PhysRevA.97.022514 Full text in Research Archive.
  • Tellgren, Erik; Laestadius, Andre; Helgaker, Trygve; Kvaal, Simen & Teale, Andrew M. (2018). Uniform magnetic fields in density-functional theory. Journal of Chemical Physics.  ISSN 0021-9606.  148(2) . doi: 10.1063/1.5007300
  • Tellgren, Erik (2018). Density-functional theory for internal magnetic fields. Physical Review A. Atomic, Molecular, and Optical Physics.  ISSN 1050-2947.  97(1) . doi: 10.1103/physreva.97.012504
  • Estes, Deven P.; Gordon, Christopher P.; Fedorov, Alexey; Liao, Wei-Chih; Ehrhorn, Henrike; Bittner, Celine; Zier, Manuel Luca; Bockfeld, Dirk; Chan, Ka Wing; Eisenstein, Odile; Raynaud, Christophe; Tamm, Matthias & Copéret, Christophe (2017). Molecular and silica-supported molybdenum aqlkyne metathesis catalysts: influence of electronics and dynamics on activity revealed by kinetics, solid-state NMR, and chemical shift analysis. Journal of the American Chemical Society.  ISSN 0002-7863.  139(48), s 17597- 17607 . doi: 10.1021/jacs.7b09934
  • Irons, Tom J P; Furness, James W.; Ryley, Matthew S.; Zemen, Jan; Helgaker, Trygve & Teale, Andrew Michael (2017). Connections between variation principles at the interface of wave-function and density-functional theories. Journal of Chemical Physics.  ISSN 0021-9606.  147(13) . doi: 10.1063/1.4985883 Full text in Research Archive.
  • Pizzirusso, Antonio; De Nicola, Antonio; Sevink, G J Agur; Correa, Andrea; Cascella, Michele; Kawakatsu, Toshihiro; Rocco, Mattia; Zhao, Ying; Celino, Massimo & Milano, Giuseppe (2017). Biomembrane solubilization mechanism by Triton X-100: A computational study of the three stage model. Physical Chemistry, Chemical Physics - PCCP.  ISSN 1463-9076.  19(44), s 29780- 29794 . doi: 10.1039/c7cp03871b
  • Sharninghausen, Liam S.; Sinha, Shashi Bhushan; Shopov, Dimitar Y; Mercado, Brandon Q; Balcells, David; Brudvig, Gary W. & Crabtree, Robert H. (2017). Synthesis and Characterization of Iridium(V) Coordination Complexes With an N,O-Donor Organic Ligand. Angewandte Chemie International Edition.  ISSN 1433-7851.  56(42), s 13047- 13051 . doi: 10.1002/anie.201707593
  • Reimann, Sarah; Borgoo, Alex; Tellgren, Erik; Teale, Andrew Michael & Helgaker, Trygve (2017). Magnetic-Field Density-Functional Theory (BDFT): Lessons from the Adiabatic Connection. Journal of Chemical Theory and Computation.  ISSN 1549-9618.  13(9), s 4089- 4100 . doi: 10.1021/acs.jctc.7b00295 Full text in Research Archive.
  • Kumar, Chandan; Fliegl, Heike & Sundholm, Dage (2017). Relation between Ring Currents and Hydrogenation Enthalpies for Assessing the Degree of Aromaticity. Journal of Physical Chemistry A.  ISSN 1089-5639.  121(38), s 7282- 7289 . doi: 10.1021/acs.jpca.7b07607
  • Vilella, Laia; Conde, Ana; Balcells, David; Mar Diaz-Requejo, M; Lledos, Agusti & Perez, Pedro J. (2017). A competing, dual mechanism for catalytic direct benzene hydroxylation from combined experimental-DFT studies. Chemical Science.  ISSN 2041-6520.  8(12), s 8373- 8383 . doi: 10.1039/c7sc02898a
  • Melvin, Patrick R.; Nova, Ainara; Balcells, David; Hazari, Nilay & Tilset, Mats (2017). DFT Investigation of Suzuki-Miyaura Reactions with Aryl Sulfamates Using a Dialkylbiarylphosphine-Ligated Palladium Catalyst. Organometallics.  ISSN 0276-7333.  36(18), s 3664- 3675 . doi: 10.1021/acs.organomet.7b00642
  • Yuan, Fei; Novario, Samuel; Parzuchowski, Nathan; Reimann, Sarah; Bogner, Scott & Hjorth-Jensen, Morten (2017). Addition and Removal energies of circular quantum dots. Journal of Chemical Physics.  ISSN 0021-9606.  147(16) . doi: 10.1063/1.4995615 Show summary
  • Wirz, Lukas Nico; Reine, Simen Sommerfelt & Pedersen, Thomas Bondo (2017). On Resolution-of-the-Identity Electron Repulsion Integral Approximations and Variational Stability. Journal of Chemical Theory and Computation.  ISSN 1549-9618.  13(10), s 4897- 4906 . doi: 10.1021/acs.jctc.7b00801
  • Vaitla, Janakiram; Guttormsen, Yngve; Mannisto, Jere K.; Nova, Ainara; Repo, Timo; Bayer, Annette & Hopmann, Kathrin Helen (2017). Enantioselective incorporation of CO2: status and potential. ACS Catalysis.  ISSN 2155-5435.  7(10), s 7231- 7244 . doi: 10.1021/acscatal.7b02306 Show summary

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  • Nova, Ainara; Balcells, David & Melteig, Elina (2018, 01. juni). Nytt «designer-molekyl» kan spare industrien for store beløp. [Internett].  https://titan.uio.no/node/2909.
  • Nova, Ainara (2018). Computational Insight into the Conversion of CO2 to Methanol.
  • Nova, Ainara (2018). New Approaches to the Conversion of CO2 to Methanol.
  • Nova, Ainara (2018). Towards the Conversion of Carbon Dioxide to Methanol: A Computational Study on the Iron-Catalyzed Hydrogenation of Amides.
  • Fliegl, Heike (2018). Theoretical studies as a tool for understanding the aromatic character of porphyrinoid compounds. Show summary
  • Fliegl, Heike (2018). Theoretical studies as a tool for understanding the aromatic character of porphyrinoid compounds.
  • Fliegl, Heike; Helgaker, Trygve & Tellgren, Erik (2018). The effect of strong magnetic fields on the ring currents of tetraoxaisophlorin.
  • Fliegl, Heike (2018). Linking magnetically induced currents to optical properties.
  • Coenegrachts, Lore; Ralte, Lalrempuia; Nova, Ainara & Le Roux, Erwan (2018). Synthesis and Characterization of Transition Metal Complexes for the Copolymerization of Polar Monomer with CO2.
  • Balcells, David (2018). Rational Design of Pd and Ni Catalysts for Cross-Coupling Reactions by Minimizing Off-Cycle Species.
  • Helgaker, Trygve & Ruud, Kenneth (2018). Langsiktig fra Forskningsrådet. Khrono.no.  ISSN 1894-8995.
  • Helgaker, Trygve (2017). Four-Way Correspondence of Density-Functional Theory.
  • Helgaker, Trygve (2017). Hylleraas Centre.
  • Helgaker, Trygve (2017). CTCC Review.
  • Pal, Sourav; Helgaker, Trygve & Savin, Andreas (2017). Foreword to special issue in honour of Debashis Mukherjee. Molecular Physics.  ISSN 0026-8976.  115(21-22), s 2627- 2628 . doi: 10.1080/00268976.2017.1380450

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