Publications

This is an overview of the scientific articles and books published by the Hylleraas-researchers.

 

 

Publications

  • Kristiansen, Håkon Emil; Ofstad, Benedicte Sverdrup; Hauge, Eirill Strand; Aurbakken, Einar; Schøyen, Øyvind Sigmundson & Kvaal, Simen [Show all 7 contributors for this article] (2022). Linear and Nonlinear Optical Properties from TDOMP2 Theory. Journal of Chemical Theory and Computation. ISSN 1549-9618. doi: 10.1021/acs.jctc.1c01309. Full text in Research Archive
  • van der Ent, Florian; Lund, Bjarte Aarmo; Svalberg, Linn; Purg, Miha; Chukwu, Ghislean & Widersten, Mikael [Show all 9 contributors for this article] (2022). Structure and Mechanism of a Cold-Adapted Bacterial Lipase. Biochemistry. ISSN 0006-2960. doi: 10.1021/acs.biochem.2c00087.
  • Sahari, Aleksi; Do, Cuong Dat; Mannisto, Jere K.; Antico, Emanuele; Amaratunga, Angelo & Hopmann, Kathrin Helen [Show all 7 contributors for this article] (2022). Titanium isopropoxide-mediated cis-selective synthesis of 3,4-substituted butyrolactones from CO2. Chemical Communications. ISSN 1359-7345. 58, p. 3027–3030. doi: 10.1039/D2CC00446A. Full text in Research Archive
  • Sojka, Martin; Chyba, Jan; Paul, Shib Shankar; Wawrocka, Karolina; Honigova, Katerina & Cuyacot, Ben Joseph R. [Show all 13 contributors for this article] (2021). Supramolecular coronation of platinum(II) complexes by macrocycles: Structure, relativistic DFT calculations, and biological effects. Inorganic Chemistry. ISSN 0020-1669. 60, p. 17911–17925. doi: 10.1021/acs.inorgchem.1c02467. Full text in Research Archive
  • David, Grégoire; Irons, Tom J. P.; Fouda, Adam E. A.; Furness, James W. & Teale, Andrew Michael (2021). Self-Consistent Field Methods for Excited States in Strong Magnetic Fields: A Comparison between Energy-and Variance-Based Approaches. Journal of Chemical Theory and Computation. ISSN 1549-9618. doi: 10.1021/acs.jctc.1c00236. Full text in Research Archive
  • Culpitt, Tanner Phillip; Peters, Laurens; Tellgren, Erik Ingemar & Helgaker, Trygve (2021). Ab initio molecular dynamics with screened Lorentz forces. I. Calculation and atomic charge interpretation of Berry curvature . Journal of Chemical Physics. ISSN 0021-9606. 155(2). doi: 10.1063/5.0055388. Full text in Research Archive
  • Kvaal, Simen; Laestadius, Andre; Tellgren, Erik Ingemar & Helgaker, Trygve (2021). Lower Semicontinuity of the Universal Functional in Paramagnetic Current-Density Functional Theory. The Journal of Physical Chemistry Letters. ISSN 1948-7185. 12(5), p. 1421–1425. doi: 10.1021/acs.jpclett.0c03422. Full text in Research Archive
  • Chen, Shusen; Nielson, Taylor; Zalit, Elayna; Skjelstad, Bastian Bjerkem; Borough, Braden & Hirschi, William J. [Show all 9 contributors for this article] (2021). Automated Construction and Optimization Combined with Machine Learning to Generate Pt(II) Methane C–H Activation Transition States. Topics in catalysis. ISSN 1022-5528. doi: 10.1007/s11244-021-01506-0.
  • Irons, Tom J. P.; David, Grégoire & Teale, Andrew Michael (2021). Optimizing Molecular Geometries in Strong Magnetic Fields. Journal of Chemical Theory and Computation. ISSN 1549-9618. 17(4), p. 2166–2185. doi: 10.1021/acs.jctc.0c01297. Full text in Research Archive
  • Bodenstein, Tilmann; Heimermann, Andreas; Fink, Karin & van Wüllen, Christoph (2021). Development and Application of a Complete Active Space Spin-Orbit Configuration Interaction Program Designed for Single Molecule Magnets. ChemPhysChem. ISSN 1439-4235. doi: 10.1002/cphc.202100648. Full text in Research Archive
  • Jestilä, Joakim Samuel & Uggerud, Einar (2021). Computational Exploration of the Direct Reduction of CO2 to CO Mediated by Alkali Metal and Alkaline Earth Metal Chloride Anions. Organometallics. ISSN 0276-7333. 40(11), p. 1735–1743. doi: 10.1021/acs.organomet.1c00213. Full text in Research Archive
  • Nicolay, Amelie; Héron, Julie; Shin, Chungkeun; Kuramarohit, Serene; Ziegler, Micah & Balcells Badia, David [Show all 7 contributors for this article] (2021). Unsymmetrical Naphthyridine-Based Dicopper(I) Complexes: Synthesis, Stability and Carbon-Hydrogen Bond Activations. Organometallics. ISSN 0276-7333. 40(12), p. 1866–1873. doi: 10.1021/acs.organomet.1c00188.
  • Amtawong, Jaruwan; Skjelstad, Bastian; Handford, Rex; Suslick, Benjamin; Balcells Badia, David & Tilley, T. Don (2021). C−H Activation by RuCo3O4 Oxo Cubanes: Effects of Oxyl Radical Character and Metal-Metal Cooperativity. Journal of the American Chemical Society. ISSN 0002-7863. 143(31), p. 12108–12119. doi: 10.1021/jacs.1c04069.
  • Artús Suàrez, Lluís; Balcells Badia, David & Nova, Ainara (2021). Computational Studies on the Mechanisms for Deaminative Amide Hydrogenation by Homogeneous Bifunctional Catalysts. Topics in catalysis. ISSN 1022-5528. 65, p. 82–95. doi: 10.1007/s11244-021-01542-w. Full text in Research Archive
  • Dardir, Amira; Casademont-Reig, Irene; Balcells Badia, David; Ellefsen, Jonathan; Espinosa, Matthew & Hazari, Nilay [Show all 7 contributors for this article] (2021). Synthesis of Triarylmethanes via Palladium-Catalyzed Suzuki-Miyaura Reactions of Diarylmethyl Esters. Organometallics. ISSN 0276-7333. 40(14), p. 2332–2344. doi: 10.1021/acs.organomet.1c00085.
  • Laestadius, Andre; Penz, Markus & Tellgren, Erik Ingemar (2021). Revisiting density-functional theory of the total current density. Journal of Physics: Condensed Matter. ISSN 0953-8984. 33(29). doi: 10.1088/1361-648X/abf784. Full text in Research Archive
  • Peters, Laurens; Culpitt, Tanner Phillip; Monzel, Laurenz; Tellgren, Erik Ingemar & Helgaker, Trygve (2021). Ab Initio molecular dynamics with screened Lorentz forces. II. Efficient propagators and rovibrational spectra in strong magnetic fields. Journal of Chemical Physics. ISSN 0021-9606. 155. doi: 10.1063/5.0056235.
  • Irons, Tom J. P.; Garner, Adam & Teale, Andrew Michael (2021). Topological Analysis of Magnetically Induced Current Densities in Strong Magnetic Fields Using Stagnation Graphs. Chemistry. ISSN 2624-8549. 3, p. 916–934. doi: 10.3390/chemistry3030067. Full text in Research Archive
  • Hisai, Yudai; Ma, Quanbao; Qureishy, Thomas; Watanabe, Takeshi; Higo, Takuma & Norby, Truls [Show all 7 contributors for this article] (2021). Enhanced activity of catalysts on substrates with surface protonic current in an electrical field – a review. Chemical Communications. ISSN 1359-7345. 57, p. 5737–5749. doi: 10.1039/d1cc01551f. Full text in Research Archive
  • Autillo, Matthieu; Islam, Md Ashraful; Héron, Julie; Guérin, Laetitia; Acher, Eleonor & Tamain, Christelle [Show all 12 contributors for this article] (2021). Temperature Dependence of 1H Paramagnetic Chemical Shifts in Actinide Complexes, Beyond Bleaney's Theory: The AnIVO22+–Dipicolinc Acid Complexes (An =Np, Pu) as an Example. Chemistry - A European Journal. ISSN 0947-6539. 27(4), p. 7138–7153. doi: 10.1002/chem.202005147.
  • Smith, Daniel G. A.; Lolinco, Annabelle T.; Glick, Zachary L.; Lee, Jiyoung; Alenaizan, Asem & Barnes, Taylor A. [Show all 48 contributors for this article] (2021). Quantum chemistry common driver and databases (QCDB) and quantum chemistry engine (QCengine): Automation and interoperability among computational chemistry programs. Journal of Chemical Physics. ISSN 0021-9606. 155. doi: 10.1063/5.0059356.
  • Senjean, Bruno; Sen, Souloke; Repisky, Michal; Knizia, Gerald & Visscher, Lucas (2021). Generalization of Intrinsic Orbitals to Kramers-Paired Quaternion Spinors, Molecular Fragments, and Valence Virtual Spinors. Journal of Chemical Theory and Computation. ISSN 1549-9618. 17(3), p. 1337–1354. doi: 10.1021/acs.jctc.0c00964. Full text in Research Archive
  • Silk, Mitchell; Price, Jason R.; Mohanty, Biswaranjan; Leiros, Hanna-Kirsti Schrøder; Lund, Bjarte Aarmo & Thompson, Phillip E. [Show all 7 contributors for this article] (2021). Side-Chain Interactions in d/l Peptide Nanotubes: Studies by Crystallography, NMR Spectroscopy and Molecular Dynamics. Chemistry - A European Journal. ISSN 0947-6539. 27, p. 14489–14500. doi: 10.1002/chem.202102106. Full text in Research Archive
  • Dundas, Karen Oda Hjorth; Beerepoot, Maarten; Ringholm, Magnus; Reine, Simen Sommerfelt; Bast, Radovan & List, Nanna Holmgaard [Show all 9 contributors for this article] (2021). Harmonic Infrared and Raman Spectra in Molecular Environments Using the Polarizable Embedding Model. Journal of Chemical Theory and Computation. ISSN 1549-9618. 17(6), p. 3599–3617. doi: 10.1021/acs.jctc.0c01323. Full text in Research Archive
  • Ryley, Matthew S.; Withnall, Michael; Irons, Tom J. P.; Helgaker, Trygve & Teale, Andrew Michael (2021). Robust All-Electron Optimization in Orbital-Free Density-Functional Theory Using the Trust-Region Image Method. Journal of Physical Chemistry A. ISSN 1089-5639. 125(1), p. 459–475. doi: 10.1021/acs.jpca.0c09502.
  • Wibowo, Meilani; Irons, Tom J. P. & Teale, Andrew Michael (2021). Modeling Ultrafast Electron Dynamics in Strong Magnetic Fields Using Real-Time Time-Dependent Electronic Structure Methods. Journal of Chemical Theory and Computation. ISSN 1549-9618. 17(4), p. 2137–2165. doi: 10.1021/acs.jctc.0c01269. Full text in Research Archive
  • Tan, Wen; Zhu, Liang; Mikoviny, Tomas; Nielsen, Claus Jørgen; Tang, Yizhen & Wisthaler, Armin [Show all 15 contributors for this article] (2021). Atmospheric Chemistry of 2-Amino-2-methyl-1-propanol: A Theoretical and Experimental Study of the OH-Initiated Degradation under Simulated Atmospheric Conditions. Journal of Physical Chemistry A. ISSN 1089-5639. 125(34), p. 7502–7519. doi: 10.1021/acs.jpca.1c04898. Full text in Research Archive
  • Kirsch, Till; Olsen, Jógvan Magnus Haugaard; Bolnykh, Viacheslav; Meloni, Simone; Ippoliti, Emiliano & Rothlisberger, Ursula [Show all 8 contributors for this article] (2021). Wavefunction-Based Electrostatic-Embedding QM/MM Using CFOUR through MiMiC. Journal of Chemical Theory and Computation. ISSN 1549-9618. doi: 10.1021/acs.jctc.1c00878. Full text in Research Archive
  • Mannisto, Jere K.; Pavlovic, Ljiljana; Tiainen, Tony; Nieger, Martin; Sahari, Aleksi & Hopmann, Kathrin Helen [Show all 7 contributors for this article] (2021). Mechanistic Insights into Carbamate Formation from CO2 and Amines: The Role of Guanidine–CO2 Adducts, Catalysis Science & Technology. ISSN 2044-4753. 11(20), p. 6877–6886. doi: 10.1039/d1cy01433a. Full text in Research Archive
  • Lund, Bjarte Aarmo; Thomassen, Ane Molden; Carlsen, Trine Josefine Warg & Leiros, Hanna-Kirsti Schrøder (2021). Biochemical and biophysical characterization of the OXA-48-like carbapenemase OXA-436. Acta Crystallographica. Section F : Structural Biology and Crystallization Communications. ISSN 1744-3091. 77(9), p. 312–318. doi: 10.1107/S2053230X21008645. Full text in Research Archive
  • Jakubowska, Katarzyna; Pecul-Kudelska, Magdalena & Ruud, Kenneth (2021). Relativistic Four-Component DFT Calculations of Vibrational Frequencies. Journal of Physical Chemistry A. ISSN 1089-5639. 125, p. 10315–10320. doi: 10.1021/acs.jpca.1c07398. Full text in Research Archive
  • Karak, Pijush; Ruud, Kenneth & Chakrabarti, Swapan (2021). Demystifying the Origin of Vibrational Coherence Transfer Between the S1 and T1 States of the Pt-pop Complex. The Journal of Physical Chemistry Letters. ISSN 1948-7185. 12, p. 9768–9773. doi: 10.1021/acs.jpclett.1c02789. Full text in Research Archive
  • Lund, Bjarte Aarmo & Brandsdal, Bjørn Olav (2021). ThermoSlope: A Software for Determining Thermodynamic Parameters from Single Steady-State Experiments. Molecules. ISSN 1420-3049. 26(23). doi: 10.3390/molecules26237155. Full text in Research Archive
  • Frøhlich, Christopher; Gama, João Alves; Harms, Klaus; Hirvonen, Viivi H. A.; Lund, Bjarte Aarmo & van der Kamp, Marc W. [Show all 9 contributors for this article] (2021). Cryptic β-Lactamase Evolution Is Driven by Low β-Lactam Concentrations. mSphere. ISSN 2379-5042. 6(2). doi: 10.1128/mSphere.00108-21. Full text in Research Archive
  • Aeschimann, Walter; Kammer, Stephan; Staats, Stefanie; Schneider, Petra; Schneider, Gisbert & Rimbach, Gerald [Show all 8 contributors for this article] (2021). Engineering of a functional γ-tocopherol transfer protein. Redox Biology. ISSN 2213-2317. 38. doi: 10.1016/j.redox.2020.101773. Full text in Research Archive
  • Pedersen, Thomas Bondo; Kristiansen, Håkon Emil; Bodenstein, Tilmann; Kvaal, Simen & Schøyen, Øyvind Sigmundson (2021). Interpretation of Coupled-Cluster Many-Electron Dynamics in Terms of Stationary States. Journal of Chemical Theory and Computation. ISSN 1549-9618. 17(1), p. 388–404. doi: 10.1021/acs.jctc.0c00977. Full text in Research Archive
  • Guo, Xiaohu; Söderholm, Annika; Kanchugal P, Sandesh; Isaksen, Geir Villy; Warsi, Omar & Eckhard, Ulrich [Show all 12 contributors for this article] (2021). Structure and mechanism of a phage-encoded SAM lyase revises catalytic function of enzyme family. eLIFE. ISSN 2050-084X. doi: 10.7554/eLife.61818. Full text in Research Archive
  • Hansen, Audun Skau; Aurbakken, Einar & Pedersen, Thomas Bondo (2021). Smooth potential-energy surfaces in fragmentation-based local correlation methods for periodic systems. Molecular Physics. ISSN 0026-8976. 119(9). doi: 10.1080/00268976.2021.1896046. Full text in Research Archive
  • Moitra, Torsha; Karak, Pijush; Chakraborty, Sayantani; Ruud, Kenneth & Chakrabarti, Swapan (2021). Behind the scenes of spin-forbidden decay pathways in transition metal complexes. Physical Chemistry, Chemical Physics - PCCP. ISSN 1463-9076. 23(1), p. 59–81. doi: 10.1039/d0cp05108j. Full text in Research Archive
  • Sen, Sangita & Tellgren, Erik (2021). Benchmarking Density Functional Approximations for Diamagnetic and Paramagnetic Molecules in Nonuniform Magnetic Fields. Journal of Chemical Theory and Computation. ISSN 1549-9618. doi: 10.1021/acs.jctc.0c01222. Full text in Research Archive
  • Pototschnig, Johann V.; Papadopoulos, Anastasios; Lyakh, Dmitry I.; Repisky, Michal; Halbert, Loïc & Gomes, Andre Severo Pereira [Show all 8 contributors for this article] (2021). Implementation of Relativistic Coupled Cluster Theory for Massively Parallel GPU-Accelerated Computing Architectures. Journal of Chemical Theory and Computation. ISSN 1549-9618. 17, p. 5509–5529. doi: 10.1021/acs.jctc.1c00260. Full text in Research Archive
  • Ford, Thierry Olivier; Iwanicka, Magdalena; Platania, Elena; Targowski, Piotr & Hendriks, Ella (2021). Munch and optical coherence tomography: unravelling historical and artist applied varnish layers in painting collections. The European Physical Journal Plus. ISSN 2190-5444. 136. doi: 10.1140/epjp/s13360-021-01758-5. Full text in Research Archive
  • Brakestad, Anders; Wind, Peter; Jensen, Stig Rune; Frediani, Luca & Hopmann, Kathrin Helen (2021). Multiwavelets applied to metal–ligand interactions: Energies free from basis set errors. Journal of Chemical Physics. ISSN 0021-9606. 154(21). doi: 10.1063/5.0046023. Full text in Research Archive
  • Reinholdt, Peter; Kjellgren, Erik Rosendahl; Steinmann, Casper & Olsen, Jógvan Magnus Haugaard (2020). Cost-Effective Potential for Accurate Polarizable Embedding Calculations in Protein Environments. Journal of Chemical Theory and Computation. ISSN 1549-9618. 16, p. 1162–1174. doi: 10.1021/acs.jctc.9b00616. Full text in Research Archive
  • Obst, Marc; Gevorgyan, Ashot; Bayer, Annette & Hopmann, Kathrin Helen (2020). Mechanistic Insights into Copper-Catalyzed Carboxylations. Organometallics. ISSN 0276-7333. 39(9), p. 1545–1552. doi: 10.1021/acs.organomet.9b00710. Full text in Research Archive
  • Bore, Sigbjørn Løland & Flåtten, Tore Halsne (2020). High-resolution large time-step schemes for inviscid fluid flow. Applied Mathematical Modelling. ISSN 0307-904X. 81, p. 263–278. doi: 10.1016/j.apm.2019.12.006.
  • Antonsen, Simen Gjelseth; Bunkan, Arne Joakim Coldevin; Mikoviny, Tomas; Nielsen, Claus Jørgen; Stenstrøm, Yngve H. & Wisthaler, Armin (2020). Atmospheric chemistry of diazomethane – an experimental and theoretical study. Molecular Physics. ISSN 0026-8976. p. 1–8. doi: 10.1080/00268976.2020.1718227. Full text in Research Archive
  • Friederich, Pascal; Dos Passos Gomes, Gabriel; De Bin, Riccardo; Aspuru-Guzik, Alán & Balcells, David (2020). Machine learning dihydrogen activation in the chemical space surrounding Vaska's complex. Chemical Science. ISSN 2041-6520. 11(18), p. 4584–4601. doi: 10.1039/d0sc00445f. Full text in Research Archive
  • Brandenburg, Jan Gerit; Burke, Kieron; Fromager, Emmanuel; Gatti, Matteo; Giarrusso, Sara & Gidopoulos, Nikitas I. [Show all 29 contributors for this article] (2020). New approaches to study excited states in density functional theory: general discussion. Faraday discussions. ISSN 1359-6640. 224, p. 483–508. doi: 10.1039/D0FD90026E.
  • Brandenburg, Jan Gerit; Burke, Kieron; Civalleri, Bartolomeo; Cole, Daniel J.; Csanyi, Gabor & Gregoire, David [Show all 27 contributors for this article] (2020). Challenges for large scale simulation: general discussion. Faraday discussions. ISSN 1359-6640. 224, p. 309–332. doi: 10.1039/D0FD90024A.
  • Brandenburg, Jan Gerit; Burke, Kieron; Cancio, Antonio; Erhard, Jannis; Fromager, Emmanuel & Ghosal, Abhisek [Show all 25 contributors for this article] (2020). New density-functional approximations and beyond: general discussion. Faraday discussions. ISSN 1359-6640. 224, p. 166–200. doi: 10.1039/D0FD90023K.
  • Dongmo Foumthuim, Cedrix J.; Carrer, Manuel; Houvet, Maurine; Škrbić, Tatjana; Graziano, Giuseppe & Giacometti, Achille (2020). Can the roles of polar and non-polar moieties be reversed in non-polar solvents? Physical Chemistry, Chemical Physics - PCCP. ISSN 1463-9076. 22(44), p. 25848–25858. doi: 10.1039/d0cp02948c.
  • Kvaal, Simen; Laestadius, Andre & Bodenstein, Tilmann (2020). Guaranteed convergence for a class of coupled-cluster methods based on Arponen's extended theory. Molecular Physics. ISSN 0026-8976. 118(19-20). doi: 10.1080/00268976.2020.1810349. Full text in Research Archive
  • Laestadius, Andre & Faulstich, Fabian Maximilian (2020). One-dimensional Lieb–Oxford bounds. Journal of Chemical Physics. ISSN 0021-9606. 152(23). doi: 10.1063/5.0009419. Full text in Research Archive
  • Homa, G.; Csordás, A.; Csirik, Mihály András & Bernád, J.Z. (2020). Range of applicability of the Hu-Paz-Zhang master equation. Physical Review A (PRA). ISSN 2469-9926. 102(2). doi: 10.1103/PhysRevA.102.022206.
  • McClean, Jarrod R.; Faulstich, Fabian Maximilian; Zhu, Qinyi; O'Gorman, Bryan; Qiu, Yiheng & White, Steven R. [Show all 8 contributors for this article] (2020). Discontinuous Galerkin discretization for quantum simulation of chemistry. New Journal of Physics. ISSN 1367-2630. 22(9). doi: 10.1088/1367-2630/ab9d9f. Full text in Research Archive
  • Castro, Abril C; Balcells, David; Repisky, Michal; Helgaker, Trygve & Cascella, Michele (2020). First-principles calculation of 1H NMR chemical shifts of complex metal polyhydrides: The essential inclusion of relativity and dynamics. Inorganic Chemistry. ISSN 0020-1669. 59(23), p. 17509–17518. doi: 10.1021/acs.inorgchem.0c02753. Full text in Research Archive
  • Gao, Bin (2020). General recurrence-relation generation scheme for molecular integral evaluation. Journal of Computational Chemistry. ISSN 0192-8651. 41, p. 2722–2739. Full text in Research Archive
  • Antušek, Andrej & Repisky, Michal (2020). NMR absolute shielding scales and nuclear magnetic dipole moments of transition metal nuclei. Physical Chemistry, Chemical Physics - PCCP. ISSN 1463-9076. 22(13), p. 7065–7076. doi: 10.1039/d0cp00115e.
  • Balcells, David & Skjelstad, Bastian (2020). tmQM Dataset—Quantum Geometries and Properties of 86k Transition Metal Complexes. Journal of Chemical Information and Modeling. ISSN 1549-9596. 60(12), p. 6135–6146. doi: 10.1021/acs.jcim.0c01041. Full text in Research Archive
  • Amtawong, Jaruwan; Skjelstad, Bastian; Balcells, David & Tilley, T. Don (2020). Concerted Proton-Electron Transfer Reactivity at a Multimetallic Co4O4 Cubane Cluster. Inorganic Chemistry. ISSN 0020-1669. 59(20), p. 15553–15560. doi: 10.1021/acs.inorgchem.0c02625.
  • Laestadius, Andre; Benedicks, Michael & Penz, Markus (2020). Unique continuation for the magnetic Schrodinger equation. International Journal of Quantum Chemistry. ISSN 0020-7608. 120(8), p. 1–12. doi: 10.1002/qua.26149. Full text in Research Archive
  • Platania, Elena; Streeton, Noëlle Lynn Wenger; Lluveras-Tenorio, Anna; Vila, Anna; Buti, David & Caruso, Francesco [Show all 10 contributors for this article] (2020). Identification of green pigments and binders in late medieval painted wings from Norwegian churches. Microchemical journal (Print). ISSN 0026-265X. 156. doi: 10.1016/j.microc.2020.104811. Full text in Research Archive
  • Jestilä, Joakim Samuel; Denton, Joanna K.; Perez, Evan H.; Khuu, Thien; Apra, Edoardo & Xantheas, Sotiris S. [Show all 8 contributors for this article] (2020). Characterization of the alkali metal oxalates (MC2O4−) and their formation by CO2 reduction via the alkali metal carbonites (MCO2−). Physical Chemistry, Chemical Physics - PCCP. ISSN 1463-9076. 22(14), p. 7460–7473. doi: 10.1039/d0cp00547a.
  • De Nicola, Antonio; Soares, Thereza; Santos, Denys ES; Bore, Sigbjørn Løland; Sevink, G J Agur & Cascella, Michele [Show all 7 contributors for this article] (2020). Aggregation of Lipid A Variants: A Hybrid Particle-Field Model. Biochimica et Biophysica Acta - General Subjects. ISSN 0304-4165. 1865. doi: 10.1016/j.bbagen.2020.129570. Full text in Research Archive
  • Ledum, Morten; Bore, Sigbjørn Løland & Cascella, Michele (2020). Automated determination of hybrid particle-field parameters by machine learning. Molecular Physics. ISSN 0026-8976. 118(19-20), p. 1–12. doi: 10.1080/00268976.2020.1785571. Full text in Research Archive
  • Olsen, Jógvan Magnus Haugaard; Reine, Simen Sommerfelt; Vahtras, Olav; Kjellgren, Erik; Reinholdt, Peter & Dundas, Karen O.H [Show all 25 contributors for this article] (2020). Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems. Journal of Chemical Physics. ISSN 0021-9606. 152(21). doi: 10.1063/1.5144298. Full text in Research Archive
  • Saue, Trond; Bast, Radovan; Gomes, Andre Severo Pereira; Jensen, Hans-Jørgen Aa.; Visscher, Luuk & Aucar, Ignacio Agustín [Show all 27 contributors for this article] (2020). The DIRAC code for relativistic molecular calculations. Journal of Chemical Physics. ISSN 0021-9606. 152(20). doi: 10.1063/5.0004844.
  • Smith, Daniel G A; Burns, Lori A.; Simmonett, Andrew C; Parrish, Robert M; Schieber, Matthew C. & Galvelis, Raimondas [Show all 35 contributors for this article] (2020). PSI4 1.4: Open-source software for high throughput quantum chemistry. Journal of Chemical Physics. ISSN 0021-9606. 152. doi: 10.1063/5.0006002.
  • Alam, MD Mehboob; Beerepoot, Maarten & Ruud, Kenneth (2020). A generalized few-state model for the first hyperpolarizability. Journal of Chemical Physics. ISSN 0021-9606. 152. doi: 10.1063/5.0010231. Full text in Research Archive
  • Brakestad, Anders; Jensen, Stig Rune; Wind, Peter; D'Alessandro, Marco; Genovese, Luigi & Hopmann, Kathrin Helen [Show all 7 contributors for this article] (2020). Static polarizabilities at the basis set limit: A benchmark of 124 species. Journal of Chemical Theory and Computation. ISSN 1549-9618. 16, p. 4874–4882. doi: 10.1021/acs.jctc.0c00128. Full text in Research Archive
  • Somerville, Rosie J.; Odena, Carlota; Obst, Marc; Hazari, Nilay; Hopmann, Kathrin Helen & Martin, Ruben (2020). Ni(I)–alkyl complexes bearing phenanthroline ligands: Experimental evidence for CO2 insertion at Ni(I) centers. Journal of the American Chemical Society. ISSN 0002-7863. 142, p. 10936–10941. doi: 10.1021/jacs.0c04695. Full text in Research Archive
  • Alam, Mehboob & Ruud, Kenneth (2020). Two-photon absorption in host-guest complexes. Molecular Physics. ISSN 0026-8976. 118. doi: 10.1080/00268976.2020.1777335. Full text in Research Archive
  • Franco-Ulloa, Sebastian; Tatulli, Giuseppina; Bore, Sigbjørn Løland; Moglianetti, Mauro; Pompa, Pier Paolo & Cascella, Michele [Show all 7 contributors for this article] (2020). Dispersion state phase diagram of citrate-coated metallic nanoparticles in saline solutions. Nature Communications. ISSN 2041-1723. 11. doi: 10.1038/s41467-020-19164-3. Full text in Research Archive
  • Chiariello, Maria Gabriella; Bolnykh, Viacheslav; Ippoliti, Emiliano; Meloni, Simone; Olsen, Jógvan Magnus Haugaard & Beck, Thomas [Show all 9 contributors for this article] (2020). Molecular Basis of CLC Antiporter Inhibition by Fluoride. Journal of the American Chemical Society. ISSN 0002-7863. 142, p. 7254–7258. doi: 10.1021/jacs.9b13588.
  • Rossano-Tapia, Maria; Olsen, Jógvan Magnus Haugaard & Brown, Alex (2020). Two-Photon Absorption Cross-Sections in Fluorescent Proteins Containing Non-canonical Chromophores Using Polarizable QM/MM. Frontiers in Molecular Biosciences. ISSN 2296-889X. 7. doi: 10.3389/fmolb.2020.00111. Full text in Research Archive
  • Schäfer, Ken; Kolli, Hima Bindu; Christensen, Mikkel Killingmoe; Bore, Sigbjørn Løland; Diezemann, Gregor & Gauss, Jürgen [Show all 9 contributors for this article] (2020). Supramolecular Packing Drives Morphological Transitions of Charged Surfactant Micelles. Angewandte Chemie International Edition. ISSN 1433-7851. 59(42), p. 18591–18598. doi: 10.1002/anie.202004522. Full text in Research Archive
  • Adamowicz, Ludwik; Stanke, Monika; Tellgren, Erik & Helgaker, Trygve (2020). A quantum-mechanical non-Born–Oppenheimer model of a molecule in a strong magnetic field. Chemical Physics Letters. ISSN 0009-2614. 761, p. 1–7. doi: 10.1016/j.cplett.2020.138041. Full text in Research Archive
  • Bore, Sigbjørn Løland & Cascella, Michele (2020). Hamiltonian and alias-free hybrid particle-field molecular dynamics. Journal of Chemical Physics. ISSN 0021-9606. 153(9). doi: 10.1063/5.0020733. Full text in Research Archive
  • Carrer, Manuel; Skrbic, Tatjana; Bore, Sigbjørn Løland; Milano, Giuseppe; Cascella, Michele & Giacometti, Achille (2020). Can Polarity-Inverted Surfactants Self-Assemble in Nonpolar Solvents? Journal of Physical Chemistry B. ISSN 1520-6106. 124, p. 6448–6458. doi: 10.1021/acs.jpcb.0c04842. Full text in Research Archive
  • Capelli, Riccardo; Lyu, Wenping; Bolnykh, Viacheslav; Meloni, Simone; Olsen, Jógvan Magnus Haugaard & Rothlisberger, Ursula [Show all 8 contributors for this article] (2020). Accuracy of Molecular Simulation-Based Predictions of koff Values: A Metadynamics Study. The Journal of Physical Chemistry Letters. ISSN 1948-7185. 11(15), p. 6373–6381. doi: 10.1021/acs.jpclett.0c00999.
  • Reinholdt, Peter; Jørgensen, Frederik Kamper; Kongsted, Jacob & Olsen, Jógvan Magnus Haugaard (2020). Polarizable Density Embedding for Large Biomolecular Systems. Journal of Chemical Theory and Computation. ISSN 1549-9618. 16, p. 5999–6006. doi: 10.1021/acs.jctc.0c00763.
  • Komorovsky, Stanislav; Jakubowska, Katarzyna; Świder, Paweł; Repisky, Michal & Jaszuński, Michał (2020). NMR Spin–Spin Coupling Constants Derived from Relativistic Four-Component DFT Theory—Analysis and Visualization. Journal of Physical Chemistry A. ISSN 1089-5639. 124, p. 5157–5169. doi: 10.1021/acs.jpca.0c02807.
  • Eisenstein, Odile; Ujaque, Gregori & Lledos, Agusti (2020). What Makes a Good (Computed) Energy Profile? In Lledos, Agusti & Ujaque, Gregori (Ed.), New Directions in the Modeling of Organometallic Reactions. Springer. ISSN 978-3-030-56995-2. p. 1–38. doi: 10.1007/3418_2020_57.
  • Raynaud, Christophe; Norbert-Agaisse, Eliott; James, Brian R. & Eisenstein, Odile (2020). 31P Chemical Shifts in Ru(II) Phosphine Complexes. A Computational Study of the Influence of the Coordination Sphere. Inorganic Chemistry. ISSN 0020-1669. 59, p. 17038–17048. doi: 10.1021/acs.inorgchem.0c02256. Full text in Research Archive
  • Yang, Jian; Postils, Verònica; Lipschutz, Michael I.; Fasulo, Meg; Raynaud, Christophe & Clot, Eric [Show all 8 contributors for this article] (2020). Efficient alkene hydrosilation with bis(8-quinolyl)phosphine (NPN) nickel catalysts. The dominant role of silyl-over hydrido-nickel catalytic intermediates. Chemical Science. ISSN 2041-6520. 11(19), p. 5043–5051. doi: 10.1039/d0sc00997k. Full text in Research Archive
  • Castro, Abril C & Swart, Marcel (2020). Recent Advances in Computational NMR Spectrum Prediction. In Wilson, Philippe B. & Grootveld, Martin (Ed.), Computational Techniques for Analytical Chemistry and Bioanalysis. Royal Society of Chemistry (RSC) Publishing. ISSN 978-1-78801-461-8. p. 41–68. doi: 10.1039/9781788015882-00041.
  • Hansen, Audun Skau; Baardsen, Gustav; Rebolini, Elisa; Maschio, Lorenzo & Pedersen, Thomas Bondo (2020). Representation of the virtual space in extended systems – a correlation energy convergence study. Molecular Physics. ISSN 0026-8976. doi: 10.1080/00268976.2020.1733118. Full text in Research Archive
  • Artús Suàrez, Lluís; Jayarathne, Upul; Balcells, David; Bernskoetter, Wesley H.; Hazari, Nilay & Jaraiz, Martin [Show all 7 contributors for this article] (2020). Rational selection of co-catalysts for the deaminative hydrogenation of amides. Chemical Science. ISSN 2041-6520. 11(8), p. 2225–2230. doi: 10.1039/c9sc03812d. Full text in Research Archive
  • Marefat Khah, Alireza; Reinholdt, Peter; Olsen, Jógvan Magnus Haugaard; Kongsted, Jacob & Hattig, Christof (2020). Avoiding Electron Spill-Out in QM/MM Calculations on Excited States with Simple Pseudopotentials. Journal of Chemical Theory and Computation. ISSN 1549-9618. 16(3), p. 1373–1381. doi: 10.1021/acs.jctc.9b01162. Full text in Research Archive
  • Bore, Sigbjørn Løland; Kolli, Hima Bindu; De Nicola, Antonio; Byshkin, Maksym; Kawakatsu, Toshihiro & Milano, Giuseppe [Show all 7 contributors for this article] (2020). Hybrid Particle-Field Molecular Dynamics Under Constant Pressure. Journal of Chemical Physics. ISSN 0021-9606. 152(18). doi: 10.1063/5.0007445. Full text in Research Archive
  • Pasteka, Lukáš Félix; Helgaker, Trygve; Saue, Trond; Sundholm, Dage; Werner, Hans-Joachim & Hasanbulli, Mustafa [Show all 8 contributors for this article] (2020). Atoms and molecules in soft confinement potentials. Molecular Physics. ISSN 0026-8976. p. 1–23. doi: 10.1080/00268976.2020.1730989.
  • Pomogaev, Vladimir; Chiodo, Sandro; Ruud, Kenneth; Kuznetsova, Rimma & Avramov, Pavel (2020). Computational investigation on the photophysical properties of halogenated tetraphenyl BODIPY. Journal of Physical Chemistry C. ISSN 1932-7447. 124(20), p. 1100–1109. doi: 10.1021/acs.jpcc.0c01742. Full text in Research Archive
  • Repisky, Michal; Komorovsky, Stanislav; Kadek, Marius; Konecny, Lukas; Ekström, Ulf Egil & Malkin, Elena [Show all 10 contributors for this article] (2020). ReSpect: Relativistic spectroscopy DFT program package. Journal of Chemical Physics. ISSN 0021-9606. 152. doi: 10.1063/5.0005094. Full text in Research Archive
  • Kristiansen, Håkon Emil; Schøyen, Øyvind Sigmundson; Kvaal, Simen & Pedersen, Thomas Bondo (2020). Numerical stability of time-dependent coupled-cluster methods for many-electron dynamics in intense laser pulses. Journal of Chemical Physics. ISSN 0021-9606. 152. doi: 10.1063/1.5142276. Full text in Research Archive
  • Levchenko, Vladimir; Nova, Ainara; Øien-Ødegaard, Sigurd; Balcells, David & Tilset, Mats (2020). Synthesis, Characterization, and Reactivity of Cyclometalated Gold(III) Dihalide Complexes in Aqua Regia. European Journal of Inorganic Chemistry (EurJIC). ISSN 1434-1948. 2020(34), p. 3249–3258. doi: 10.1002/ejic.202000529. Full text in Research Archive
  • Gutterød, Emil Sebastian; Pulumati, S.H.; Kaur, Gurpreet; Lazzarini, Andrea; Solemsli, Bjørn Garding & Gunnæs, Anette Eleonora [Show all 13 contributors for this article] (2020). Influence of Defects and H2O on the Hydrogenation of CO2 to Methanol over Pt Nanoparticles in UiO-67 Metal-Organic Framework. Journal of the American Chemical Society. ISSN 0002-7863. 142(40), p. 17105–17118. doi: 10.1021/jacs.0c07153. Full text in Research Archive
  • Peltzer, Raphael Mathias; Gauss, Jürgen; Eisenstein, Odile & Cascella, Michele (2020). The Grignard Reaction − Unraveling a Chemical Puzzle. Journal of the American Chemical Society. ISSN 0002-7863. 142(6), p. 2984–2994. doi: 10.1021/jacs.9b11829. Full text in Research Archive
  • Aquilante, Francesco; Autschbach, Jochen; Baiardi, Alberto; Battaglia, Stefano; Borin, Veniamin A. & Chibotaru, Liviu F. [Show all 39 contributors for this article] (2020). Modern quantum chemistry with [Open]Molcas. Journal of Chemical Physics. ISSN 0021-9606. 152(21). doi: 10.1063/5.0004835. Full text in Research Archive
  • García López, Diego; Pavlovic, Ljiljana & Hopmann, Kathrin Helen (2020). To Bind or Not to Bind: Mechanistic Insights into C–CO2 Bond Formation with Late Transition Metals. Organometallics. ISSN 0276-7333. 39, p. 1339–1347. doi: 10.1021/acs.organomet.0c00090. Full text in Research Archive
  • Bolnykh, Viacheslav; Olsen, Jógvan Magnus Haugaard; Meloni, Simone; Bircher, Martin P; Ippoliti, Emiliano & Carloni, Paolo [Show all 7 contributors for this article] (2020). MiMiC: Multiscale Modeling in Computational Chemistry. Frontiers in Molecular Biosciences. ISSN 2296-889X. 7. doi: 10.3389/fmolb.2020.00045. Full text in Research Archive
  • Gómez-Alcocer, Fátima; Castro, Abril C.; Jimenez-Halla, J. Oscar C.; Saldaña-Piña, Noe; Basavanag, Murali V. & Báez-García, J. Eduardo [Show all 9 contributors for this article] (2020). Neutral Hexacoordinate Tin(IV) Halide Complexes with 4,4'‐Dimethy‐2,2'‐bipyridine. Zeitschrift für Anorganische und Allgemeines Chemie. ISSN 0044-2313. 646, p. 1274–1280. doi: 10.1002/zaac.202000073. Full text in Research Archive
  • Jestilä, Joakim Samuel; Iker, Zsuzsanna; Ryding, Mauritz Johan Olof & Uggerud, Einar (2020). The unimolecular dissociation of magnesium chloride squarate (ClMgC4O4−) and reductive cyclooligomerisation of CO on magnesium. Organic and biomolecular chemistry. ISSN 1477-0520. 18(46), p. 9499–9510. doi: 10.1039/d0ob01994a.
  • Scott, Charles J. C.; Di Remigio, Roberto; Crawford, T. Daniel & Thom, Alex J. W. (2020). Theory and implementation of a novel stochastic approach to coupled cluster. Journal of Chemical Physics. ISSN 0021-9606. 153(14). doi: 10.1063/5.0026513.
  • Pavlovic, Ljiljana; Pettersen, Martin; Gevorgyan, Ashot; Vaitla, Janakiram; Bayer, Annette & Hopmann, Kathrin Helen (2020). Computational and experimental insights into asymmetric Rh‐catalyzed hydrocarboxylation with CO2. European Journal of Organic Chemistry. ISSN 1434-193X. 2021, p. 663–670. doi: 10.1002/ejoc.202001469.
  • Bodenstein, Tilmann & Kvaal, Simen (2020). A state-specific multireference coupled-cluster method based on the bivariational principle. Journal of Chemical Physics. ISSN 0021-9606. 153(2). doi: 10.1063/5.0009429. Full text in Research Archive
  • Berntsen, Linn Neerbye; Nova, Ainara; Wragg, David & Sandtorv, Alexander Harald (2020). Cu-catalyzed N-3-Arylation of Hydantoins Using Diaryliodonium Salts. Organic Letters. ISSN 1523-7060. 22(7), p. 2687–2691. doi: 10.1021/acs.orglett.0c00642. Full text in Research Archive
  • Austad, Jon; Borgoo, Alex; Tellgren, Erik & Helgaker, Trygve (2020). Bonding in the helium dimer in strong magnetic fields: The role of spin and angular momentum. Physical Chemistry, Chemical Physics - PCCP. ISSN 1463-9076. 22(41), p. 23502–23521. doi: 10.1039/d0cp03259j.
  • Irons, Tom J P; Spence, Lucy; Speake, Gregoire David; Speake, Benjamin T.; Helgaker, Trygve & Teale, Andrew Michael (2020). Analyzing Magnetically Induced Currents in Molecular Systems Using Current-Density-Functional Theory. Journal of Physical Chemistry A. ISSN 1089-5639. 124, p. 1321–1333. doi: 10.1021/acs.jpca.9b10833.
  • Tan, Wen; Zhu, Liang; Mikoviny, Tomas; Nielsen, Claus Jørgen; Wisthaler, Armin & D´Anna, Barbara [Show all 14 contributors for this article] (2020). Experimental and Theoretical Study of the OH-Initiated Degradation of Piperazine under Simulated Atmospheric Conditions. Journal of Physical Chemistry A. ISSN 1089-5639. doi: 10.1021/acs.jpca.0c10223. Full text in Research Archive
  • Sevink, G.J.A.; Blokhuis, Edgar M.; Li, Xinmeng & Milano, Giuseppe (2020). Efficient and realistic simulation of phase coexistence. Journal of Chemical Physics. ISSN 0021-9606. 153(24). doi: 10.1063/5.0027778. Full text in Research Archive
  • Fromager, Emmanuel; Gidopoulos, Nikitas I.; Gori-Giorgi, Paola; Helgaker, Trygve; Loos, Pierre-François & Malcomson, Thomas [Show all 11 contributors for this article] (2020). Strong correlation in density functional theory: general discussion. Faraday discussions. ISSN 1359-6640. 224, p. 373–381. doi: 10.1039/D0FD90025G.
  • Spencer, James S.; Blunt, Nick S.; Choi, Seonghoon; Etrych, Jiri; Filip, Maria-Andreea & Foulkes, W. M. C. [Show all 18 contributors for this article] (2019). The HANDE-QMC Project: Open-Source Stochastic Quantum Chemistry from the Ground State Up. Journal of Chemical Theory and Computation. ISSN 1549-9618. 15(3), p. 1728–1742. doi: 10.1021/acs.jctc.8b01217.
  • Atsumi, Michiko (2019). The 13C nuclear magnetic shielding constants at the singlet excited states in CH2CCH2, CH2O, CH3CHO, CH3NH2, and CO . Chemical Physics Letters. ISSN 0009-2614. 724, p. 86–89. doi: 10.1016/j.cplett.2019.03.051.
  • Rebrov, O; Poline, M.; Ryding, Mauritz Johan Olof; Thomas, Richard D.; Uggerud, Einar & Larsson, Mats (2019). Non-covalently bonded diastereomeric adducts of amino acids and (S)-1-phenylethanol in low-energy dissociative collisions. Molecular Physics. ISSN 0026-8976. doi: 10.1080/00268976.2019.1615145.
  • Sen, Sangita; Lange, Kai Kaarvann & Tellgren, Erik (2019). Excited States of Molecules in Strong Uniform and Nonuniform Magnetic Fields. Journal of Chemical Theory and Computation. ISSN 1549-9618. 15(7), p. 3974–3990. doi: 10.1021/acs.jctc.9b00103.
  • Fjelldal, Marthe Fredheim; Freyd, Thibaud; Evenseth, Linn; Sylte, Ingebrigt; Ring, Avi & Paulsen, Ragnhild Elisabeth (2019). Exploring the overlapping binding sites of ifenprodil and EVT‐101 in GluN2B‐containing NMDA receptors using novel chicken embryo forebrain cultures and molecular modeling. Pharmacology Research & Perspectives. ISSN 2052-1707. 7(3), p. 1–15. doi: 10.1002/prp2.480. Full text in Research Archive
  • Castro, Abril C.; Fliegl, Heike; Cascella, Michele; Helgaker, Trygve; Repisky, Michal & Komorovsky, Stanislav [Show all 9 contributors for this article] (2019). Four-component relativistic 31P NMR calculations for: Trans -platinum(ii) complexes: Importance of the solvent and dynamics in spectral simulations. Dalton Transactions. ISSN 1477-9226. 48(23), p. 8076–8083. doi: 10.1039/c9dt00570f. Full text in Research Archive
  • Andersen, Niels Højmark; Klæboe, Peter; Nielsen, Claus Jørgen; Shumberger, Brendan M. & Guirgis, Gamil A. (2019). The Raman and infrared spectra, ab initio calculations and spectral assignments of 1,1-dicyclopropyl-2,2-dimethylethene (c-C3H5)2C]C(CH3)2. Journal of Molecular Structure. ISSN 0022-2860. 1195, p. 528–541. doi: 10.1016/j.molstruc.2019.05.108.
  • Gordon, Christopher P.; Culver, Damien B; Conley, Matthew P; Eisenstein, Odile; Andersen, Richard A & Copéret, Christophe (2019). π-Bond Character in Metal–Alkyl Compounds for C–H Activation: How, When, and Why? Journal of the American Chemical Society. ISSN 0002-7863. 141(1), p. 648–656. doi: 10.1021/jacs.8b11951.
  • Bora, Pankaj L; Novotny, Jan; Ruud, Kenneth; Komorovsky, Stanislav & Marek, Radek (2019). Electron-Spin Structure and Metal-Ligand Bonding in Open-Shell Systems from Relativistic EPR and NMR: A Case Study of Square-Planar Iridium Catalysts. Journal of Chemical Theory and Computation. ISSN 1549-9618. 15(1), p. 201–214. doi: 10.1021/acs.jctc.8b00914. Full text in Research Archive
  • Olsen, Jógvan Magnus Haugaard; Bolnykh, Viacheslav; Meloni, Simone; Ippoliti, Emiliano; Bircher, Martin Peter & Carloni, Paolo [Show all 7 contributors for this article] (2019). MiMiC: A Novel Framework for Multiscale Modeling in Computational Chemistry. Journal of Chemical Theory and Computation. ISSN 1549-9618. 15(6), p. 3810–3823. doi: 10.1021/acs.jctc.9b00093. Full text in Research Archive
  • Jestilä, Joakim Samuel & Uggerud, Einar (2019). Unimolecular Dissociation of Hydrogen Squarate (HC4O4–) and the Squarate Radical Anion (C4O4•–) in the Gas Phase and the Relationship to CO Cyclooligomerization. Journal of Organic Chemistry. ISSN 0022-3263. 84(21), p. 14005–14014. doi: 10.1021/acs.joc.9b02185.
  • Konecny, Lukas; Repisky, Michal; Ruud, Kenneth & Komorovsky, Stanislav (2019). Relativistic four-component linear damped response TDDFT for electronic absorption and circular dichroism calculations. Journal of Chemical Physics. ISSN 0021-9606. 151(19). doi: 10.1063/1.5128564. Full text in Research Archive
  • Komorovsky, Stanislav; Cherry, Peter J. & Repisky, Michal (2019). Four-component relativistic time-dependent density-functional theory using a stable noncollinear DFT ansatz applicable to both closed- and open-shell systems . Journal of Chemical Physics. ISSN 0021-9606. 151(18). doi: 10.1063/1.5121713. Full text in Research Archive
  • Pomogaev, Valdimir A; Avramov, Pavel V & Ruud, Kenneth (2019). Photo-transformation trajectories of Nitro-Spiropyran in Hybrid Compounds with [60]Fullerene. Journal of Physical Chemistry C. ISSN 1932-7447. 123(30), p. 18215–18221. doi: 10.1021/acs.jpcc.9b04197. Full text in Research Archive
  • Di Remigio, Roberto; Steindal, Arnfinn Hykkerud; Mozgawa, Krzysztof; Weijo, Ville; Cao, Hui & Frediani, Luca (2019). PCMSolver: An open‐source library for solvation modeling. International Journal of Quantum Chemistry. ISSN 0020-7608. 119(1), p. 1–28. doi: 10.1002/qua.25685. Full text in Research Archive
  • Crawford, T. Daniel; Kumar, Ashutosh; Bazanté, Alexander P. & Di Remigio, Roberto (2019). Reduced-scaling coupled cluster response theory: Challenges and opportunities. Wiley Interdisciplinary Reviews. Computational Molecular Science. ISSN 1759-0876. 9. doi: 10.1002/wcms.1406.
  • Reimann, Sarah; Borgoo, Alex; Austad, Jon; Tellgren, Erik; Teale, Andrew Michael & Helgaker, Trygve (2019). Kohn–Sham energy decomposition for molecules in a magnetic field. Molecular Physics. ISSN 0026-8976. 117(1), p. 97–109. doi: 10.1080/00268976.2018.1495849.
  • Anderson, Joel; Harrison, Robert J.; Sekino, Hideo; Sundahl, Bryan; Beylkin, Gregory & Fann, George I. [Show all 8 contributors for this article] (2019). On derivatives of smooth functions represented in multiwavelet bases. Journal of Computational Physics: X. ISSN 2590-0552. 4. doi: 10.1016/j.jcpx.2019.100033. Full text in Research Archive
  • Penz, Markus; Laestadius, Andre; Tellgren, Erik & Ruggenthaler, Michael (2019). Guaranteed Convergence of a Regularized Kohn-Sham Iteration in Finite Dimensions. Physical Review Letters. ISSN 0031-9007. 123(3). doi: 10.1103/PhysRevLett.123.037401. Full text in Research Archive

View all works in Cristin

  • Eisenstein, Odile; Cascella, Michele & Pradier, Claire-Marie (2021). La reaction de Grignard, une enigme de 120 ans chapter in Etonnante Chimie Decouvertes et promesses du XXIeme siècle. CNRS Editions. ISBN 978-2-271-13652-7. 340 p.

View all works in Cristin

  • Lund, Bjarte Aarmo (2022). Paneldebatt.
  • Eisenstein, Odile & Shaik, Sason (2022). Computational Catalysis: A Land of Opportunities. Topics in catalysis. ISSN 1022-5528. 65, p. 1–5. doi: 10.1007/s11244-021-01555-5.
  • Kvaal, Simen (2022). Tie evolution using linear combinations of gaussians.
  • Lund, Bjarte Aarmo (2022). Cold-adapted enzymes for Science and Profit.
  • Lund, Bjarte Aarmo (2021). Effektivt rengjøringsmiddel Du trenger ikke alt dette. dinside.no.
  • Lund, Bjarte Aarmo (2021). Vask det bort med salt! dinside.no.
  • Lund, Bjarte Aarmo (2021). Blande rengjøringsmidler Disse bør du faktisk blande. dinside.no.
  • Kadek, Marius (2021). Band structures of 2D materials from efficient all-electron four-component Kohn-Sham theory using Gaussian-type orbitals.
  • Pedersen, Thomas Bondo (2021). Interpretation of Coupled-Cluster Quantum Dynamics.
  • Korsvoll, Nils Hallvard; Lund, Bjarte Aarmo & Lundberg, Aase-Kristine Aasen (2021). Når er noe forsket nok på? Morgenbladet. ISSN 0805-3847.
  • Lund, Bjarte Aarmo (2021). The cofactor-independent proline racemase: A DFT/EVB study.
  • Castro, Abril C (2021). Relativity and Dynamics in Computational NMR Spectroscopy.
  • Eisenstein, Odile (2021). L'énigme Grignard une affaire classée... ou pas ?
  • Castro, Abril C (2021). Relativity and Dynamic effects in Computational NMR Spectroscopy of Transition-Metal Complexes (ReaDy-NMR).
  • Castro, Abril C (2021). Computational Methods applied to NMR Spectroscopy of Transition-metal Complexes.
  • Eisenstein, Odile & Raynaud, christophe (2021). Computational analysis of NMR chemical shift: Relationship to bonding.
  • Eisenstein, Odile (2021). What can solid-state NMR tell about chemical bonds?
  • Eisenstein, Odile (2021). Le peintre un chimiste qui s’ignore.
  • Eisenstein, Odile & Cascella, Michele (2021). Grignard reagent and Grignard reaction: Computational approach of a chemical puzzle.
  • Castro, Abril C (2021). Métodos Computacionales Aplicados a Espectroscopia de RMN de Complejos Metálicos.
  • Eisenstein, Odile (2021). Bob Crabtree and I From the South West of Paris to ...
  • Laestadius, Andre (2021). Coupled-cluster theory revisited.
  • Ruud, Kenneth & Blikstad-Balas, Marte (2021). Hvordan bli en vellykket forsker? [Internet]. Spotify.
  • Lund, Bjarte Aarmo; Elken, Mari & Eriksen, Stefka Georgieva (2021). Er det fordeler ved å være ung forsker? Morgenbladet. ISSN 0805-3847.
  • Ruud, Kenneth (2021). DORA in practice.
  • Ruud, Kenneth (2021). Relativistic 4c linear damped response TDDFT for valence and X-ray absorption spectroscopy.
  • Hauge, Eirill Strand & Pedersen, Thomas Bondo (2021). Extrapolating the electric dipole moment of real-time electronic structure calculations.
  • Lund, Bjarte Aarmo (2021). Building a web-app for dummies .
  • Helgaker, Trygve (2021). Molecular Dynamics and Rovibrational Spectra in a Strong Magnetic Field.
  • Pedersen, Thomas Bondo (2020). Laser-Driven Many-Electron Dynamics with Coupled-Cluster Theory.
  • Eriksen, Janus J.; Stopkowicz, Stella; Jagau, Thomas-C. & Helgaker, Trygve (2020). Foreword: Prof. Gauss Festschrift. Molecular Physics. ISSN 0026-8976. 118. doi: 10.1080/00268976.2020.1817247.
  • Helgaker, Trygve (2020). Hylleraas Centre for Quantum Molecular Sciences – Applying For and Setting Up a Centre of Excellence .
  • Helgaker, Trygve (2020). SFF V: Assessment Criteria — Applying For and Setting Up a Centre of Excellence.
  • Helgaker, Trygve (2020). Chemistry in a Strong Magnetic Field.
  • Helgaker, Trygve (2020). Quantum Chemistry – A Matter of Life and Death.
  • Castro, Abril C (2020). First-Principles Calculation of 1H NMR Chemical Shifts of Complex Metal Poly- hydrides — The Essential Inclusion of Relativity and Dynamics.
  • Ruud, Kenneth; Ringholm, Magnus; Bast, Radovan; Friese, Daniel Henrik; Gao, Bin & Jonsson, Dan Johan [Show all 7 contributors for this article] (2020). OpenRSP Version v.1.0.0.
  • Nova, Ainara (2020). CO2 hydrogenation reactions on metal-organic frameworks: challenges and opportunities.
  • Tellgren, Erik & Helgaker, Trygve (2020). Strong Magnetic Field-Induced Chemical Bonding.
  • Eisenstein, Odile (2020). Solvent role on organometallic reactions .
  • Hazari, Nilay; Iwasawa, Nobuharu & Hopmann, Kathrin Helen (2020). Organometallic Chemistry for Enabling Carbon Dioxide Utilization. Organometallics. ISSN 0276-7333. Full text in Research Archive
  • Kadek, Marius; Joosten, Marc; Repisky, Michal & Ruud, Kenneth (2020). Four-component Dirac-Kohn-Sham theory for relativistic band structures of periodic systems based on Gaussian-type orbitals.
  • Ruud, Kenneth (2020). From real-time method to (quasi)-energy derivatives: Theory and examples of molecular property calculations.
  • Nova, Ainara (2020). Hydrogenation of CO2 to methanol by PtNP@UiO67.
  • Balcells, David (2020). Machine Learning Reactivity at the Fundamental Steps of Transition Metal Catalysis.
  • Balcells, David (2020). Machine Learning Reactivity at the Fundamental Steps of Transition Metal Catalysts.
  • Peters, Laurens (2020). Ab Initio Molecular Dynamics in Strong Magnetic Fields.
  • Bodenstein, Tilmann & Kvaal, Simen (2020). A multireference coupled-cluster method based on the bivariational principle.
  • Konecny, Lukas (2020). Relativistic four-component and X2C linear damped response TDDFT for XAS near L- and M-edges: theory and benchmarks.
  • Isaksen, Geir Villy (2019). Computational Understanding of Biocatalytic Evolution to Extreme Environments.
  • Isaksen, Geir Villy (2019). Entropy Calculations in the PchB-catalyzed chorismate mutase reaction.
  • Nova, Ainara (2019). Rational Design of Homogeneous and Heterogeneous Catalysts for CO2 Hydrogenation to Methanol.
  • Nova, Ainara (2019). Can we transform carbon dioxide into something useful?
  • Isaksen, Geir Villy & Brandsdal, Bjørn Olav (2019). Tromsø VR lab (forskningsdagene 2019).
  • Isaksen, Geir Villy (2019). CUBE3 - Computational Understanding of Biocatalytic Evolution to Extreme Environments.
  • Pedersen, Thomas Bondo (2019). Can Coupled-Cluster Theory Describe Ultrashort, High-Intensity Laser-Driven Electron Dynamics?
  • Tellgren, Erik; Helgaker, Trygve & Sen, Sangita (2019). Unifying kinetic energy density and current density in density-functional theory.
  • Pedersen, Thomas Bondo (2019). Electron Dynamics in Extreme Laser Pulses: A Challenge to Coupled-Cluster Theory.
  • Balcells, David; Clot, Eric; Macgregor, Stuart A.; Maseras, Feliu & Perrin, Lionel (2019). A career in catalysis: Odile Eisenstein. ACS Catalysis. ISSN 2155-5435. 9(11), p. 10375–10388. doi: 10.1021/acscatal.9b02498.
  • Konecny, Lukas; Kadek, Marius; Ruud, Kenneth & Repisky, Michal (2019). Relativistic real-time time-dependent density functional theory for molecular properties.
  • Konecny, Lukas; Kadek, Marius; Alam, Mehboob; Ruud, Kenneth & Repisky, Michal (2019). Calculation of Molecular Properties Using Relativistic Real-Time TDDFT.
  • Konecny, Lukas; Repisky, Michal; Ruud, Kenneth & Komorovsky, Stanislav (2019). Relativistic four-component linear damped response time-dependent density functional theory.
  • Kadek, Marius; Repisky, Michal & Ruud, Kenneth (2019). All-electron relativistic four-component Dirac-Kohn-Sham theory for solids using Gaussian-type functions.

View all works in Cristin

Published May 8, 2019 10:35 AM - Last modified Dec. 15, 2020 12:11 PM