Publications

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

 

 

Publications

  • Keshavarz, Fatemeh; Kadek, Marius; Barbiellini, Bernardo & Bansil, Arun (2021). Electrochemical Potential of the Metal Organic Framework MIL-101(Fe) as Cathode Material in Li-Ion Batteries. Condensed Matter. ISSN 2410-3896. 6(22). doi: 10.3390/condmat6020022.
  • 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. 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
  • 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, 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.
  • 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
  • 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
  • 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
  • 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.
  • 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. doi: 10.1039/D1CY01433A.
  • 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, p. 1421–1425. doi: 10.1021/acs.jpclett.0c03422.
  • 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. doi: 10.1002/chem.202102106. 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. doi: 10.1063/5.0055388.
  • 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.
  • Isaksen, Geir Villy; Guo, Xiaohu; Söderholm, Annika; Kanchugal P, Sandesh; 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
  • 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. doi: 10.1021/acs.inorgchem.1c02467.
  • 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
  • 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
  • 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
  • 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.
  • 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.
  • 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; 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.
  • 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.
  • 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.
  • 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
  • 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
  • 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
  • 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
  • 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
  • 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
  • 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
  • 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.
  • 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.
  • 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
  • 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
  • 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
  • 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.
  • 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
  • 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
  • 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
  • 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.
  • 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
  • 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
  • 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
  • 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.
  • 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
  • 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
  • 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.
  • 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.
  • 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
  • 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
  • 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.
  • 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
  • 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.
  • 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.
  • 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
  • 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
  • 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
  • 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
  • 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
  • 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
  • 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
  • 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
  • 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.
  • 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
  • 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.
  • 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.
  • 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.
  • 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.
  • 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
  • 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.
  • 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
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Published May 8, 2019 10:35 AM - Last modified Dec. 15, 2020 12:11 PM