Publications

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

 

 

Publications

  • Lang, Lucas; Musseli Cezar, Henrique; Adamowicz, Ludwik & Pedersen, Thomas Bondo (2024). Quantum Definition of Molecular Structure. Journal of the American Chemical Society. ISSN 0002-7863. 146(3), p. 1760–1764. doi: 10.1021/jacs.3c11467.
  • Tancogne-Dejean, Nicolas; Penz, Markus; Laestadius, Andre; Csirik, Mihaly Andras; Ruggenthaler, Michael & Rubio, Angel (2024). Exchange energies with forces in density-functional theory. Journal of Chemical Physics. ISSN 0021-9606. 160(2). doi: 10.1063/5.0177346.
  • Aurbakken, Einar; Ofstad, Benedicte; Kristiansen, Håkon Emil; Schøyen, Øyvind Sigmundson; Kvaal, Simen & Sørensen, Lasse Kragh [Show all 8 contributors for this article] (2024). Transient spectroscopy from time-dependent electronic-structure theory without multipole expansions. Physical Review A (PRA). ISSN 2469-9926. 109(1). doi: 10.1103/PhysRevA.109.013109. Full text in Research Archive
  • Gadde, Karthik; Reddy Bheemireddy, Narendraprasad; Heitkämper, Juliane; Nova Flores, Ainara & Maes, Bert (2024). Directed Palladium-Catalyzed γ-C(sp<sup>3</sup>)-H Alkenylation of (Aza and Oxa) Cyclohexanamines with Bromoalkenes: Bromide Precipitation as an Alternative to Silver Scavenging. ACS Catalysis. ISSN 2155-5435. 14(2), p. 1157–1172. doi: 10.1021/acscatal.3c04152.
  • Zhilyaev, Petr; Brekhov, Kirill; Mishina, Elena & Tantardini, Christian (2024). Ultrafast Polarization Switching in BaTiO<inf>3</inf> Nanomaterials: Combined Density Functional Theory and Coupled Oscillator Study. ACS Omega. ISSN 2470-1343. 9, p. 4594–4599. doi: 10.1021/acsomega.3c07741. Full text in Research Archive
  • Tantardini, Christian; Remigio, Roberto Di; Bjørgve, Magnar; Jensen, Stig Rune & Frediani, Luca (2024). Full Breit Hamiltonian in the Multiwavelets Framework. Journal of Chemical Theory and Computation. ISSN 1549-9618. 20, p. 882–890. doi: 10.1021/acs.jctc.3c01056. Full text in Research Archive
  • Brakestad, Anders; Jensen, Stig Rune; Tantardini, Christian; Pitteloud, Quentin Gregoire; Wind, Peter Ariaan & Užulis, Jānis [Show all 9 contributors for this article] (2024). Scalar Relativistic Effects with Multiwavelets: Implementation and Benchmark. Journal of Chemical Theory and Computation. ISSN 1549-9618. 20, p. 728–737. doi: 10.1021/acs.jctc.3c01095. Full text in Research Archive
  • Laestadius, Andre; Csirik, Mihaly Andras; Penz, Markus; Tancogne-Dejean, Nicolas; Ruggenthaler, Michael & Rubio, Angel [Show all 7 contributors for this article] (2024). Exchange-only virial relation from the adiabatic connection. Journal of Chemical Physics. ISSN 0021-9606.
  • Pedersen, Thomas Bondo; Lehtola, Susi; Galván, Ignacio Fdez. & Lindh, Roland (2024). The versatility of the Cholesky decomposition in electronic structure theory. Wiley Interdisciplinary Reviews. Computational Molecular Science. ISSN 1759-0876. 14(1). doi: 10.1002/wcms.1692. Full text in Research Archive
  • Sun, Hongwei; Ahrens, Alexander; Batista, Gabriel Martins Ferreira; Donslund, Bjarke S.; Ravn, Anne K. & Schwibinger, Emil Vincent [Show all 8 contributors for this article] (2024). Solvent-base mismatch enables the deconstruction of epoxy polymers and bisphenol A recovery. Green Chemistry. ISSN 1463-9262. doi: 10.1039/d3gc03707j. Full text in Research Archive
  • Kneiding, Hannes; Nova Flores, Ainara & Balcells Badia, David (2023). Directional Multiobjective Optimization of Metal Complexes at the Billion-Scale with the tmQMg-L Dataset and PL-MOGA Algorithm. ChemRxiv. ISSN 2573-2293. doi: 10.26434/chemrxiv-2023-k3tf2-v2.
  • Csirik, Mihaly Andras & Laestadius, Andre (2023). Coupled-Cluster theory revisited: Part I: Discretization. ESAIM: Mathematical Modelling and Numerical Analysis (ESAIM: M2AN). ISSN 2822-7840. 57(2), p. 645–670. doi: 10.1051/m2an/2022094. Full text in Research Archive
  • Csirik, Mihaly Andras & Laestadius, Andre (2023). Coupled-Cluster theory revisited: Part II: Analysis of the single-reference Coupled-Cluster equations. ESAIM: Mathematical Modelling and Numerical Analysis (ESAIM: M2AN). ISSN 2822-7840. 57(2), p. 545–583. doi: 10.1051/m2an/2022099. Full text in Research Archive
  • Hong, Wanwan; Luthra, Mahika; Jakobsen, Joakim B.; Madsen, Monica R.; Castro, Abril C & Hammershøj, Hans Christian D. [Show all 11 contributors for this article] (2023). Exploring the Parameters Controlling Product Selectivity in Electrochemical CO<inf>2</inf> Reduction in Competition with Hydrogen Evolution Employing Manganese Bipyridine Complexes. ACS Catalysis. ISSN 2155-5435. p. 3109–3119. doi: 10.1021/acscatal.2c05951. Full text in Research Archive
  • Schrader, Simon Elias & Kvaal, Simen (2023). Accelerated coupled cluster calculations with Procrustes orbital interpolation. Journal of Chemical Physics. ISSN 0021-9606. 158(11). doi: 10.1063/5.0141145. Full text in Research Archive
  • Gjermestad, Christian Sant; Ryding, Mauritz Johan Olof & Uggerud, Einar (2023). Gas phase models of hydride transfer from divalent alkaline earth metals to CO<inf>2</inf> and CH<inf>2</inf>O. Physical Chemistry, Chemical Physics - PCCP. ISSN 1463-9076. 2023(25), p. 16065–16076. doi: 10.1039/d2cp05964a. Full text in Research Archive
  • Přáda Brichtová, Eva; Monika, Krupová; Bouř, Petr; Lindo, Viv; Gomes dos Santos, Ana & Jackson, Sophie E. (2023). Glucagon-like peptide 1 aggregates into low-molecular-weight oligomers off-pathway to fibrillation. Biophysical Journal. ISSN 0006-3495. 122, p. 2475–2488. doi: 10.1016/j.bpj.2023.04.027. Full text in Research Archive
  • Eikås, Karolina Solheimslid; Monika, Krupová; Kristoffersen, Tone; Beerepoot, Maarten & Ruud, Kenneth (2023). Can the absolute configuration of cyclic peptides be determined with vibrational circular dichroism? Physical Chemistry, Chemical Physics - PCCP. ISSN 1463-9076. doi: 10.1039/d2cp04942b. Full text in Research Archive
  • Ledum, Morten; Sen, Samiran; Li, Xinmeng; Carrer, Manuel; Feng, Yu & Cascella, Michele [Show all 7 contributors for this article] (2023). HylleraasMD: A Domain Decomposition-Based Hybrid Particle-Field Software for Multiscale Simulations of Soft Matter. Journal of Chemical Theory and Computation. ISSN 1549-9618. doi: 10.1021/acs.jctc.3c00134. Full text in Research Archive
  • Penz, Markus; Csirik, Mihaly Andras & Laestadius, Andre (2023). Density-potential inversion from Moreau-Yosida regularization. Electronic Structure. ISSN 2516-1075. 5(1). doi: 10.1088/2516-1075/acc626. Full text in Research Archive
  • Nogara, Pablo A.; Oliveira, Cláudia S.; Madabeni, Andrea; Bortoli, Marco; Rocha, João Batista T. & Orian, Laura (2023). Thiol modifier effects of diphenyl diselenides: insight from experiment and DFT calculations. New Journal of Chemistry. ISSN 1144-0546. doi: 10.1039/d2nj05976b. Full text in Research Archive
  • Penz, Markus; Tellgren, Erik Ingemar; Csirik, Mihaly Andras; Ruggenthaler, Michael & Laestadius, Andre (2023). The Structure of Density-Potential Mapping. Part I: Standard Density-Functional Theory. ACS Physical Chemistry Au. 3(4), p. 334–347. doi: 10.1021/acsphyschemau.2c00069. Full text in Research Archive
  • Karak, Pijush; Moitra, Torsha; Ruud, Kenneth & Chakrabarti, Swapan (2023). Photophysics of uracil: an explicit time-dependent generating function-based method combining both nonadiabatic and spin-orbit coupling effects. Physical Chemistry, Chemical Physics - PCCP. ISSN 1463-9076. 25(11), p. 8209–8219. doi: 10.1039/d2cp05955j. Full text in Research Archive
  • Ledum, Morten; Sen, Samiran; Bore, Sigbjørn Løland & Cascella, Michele (2023). On the equivalence of the hybrid particle-field and Gaussian core models. Journal of Chemical Physics. ISSN 0021-9606. 158(19). doi: 10.1063/5.0145142. Full text in Research Archive
  • Sannes, Dag Kristian; Øien-Ødegaard, Sigurd; Aunan, Erlend ; Nova, Ainara & Olsbye, Unni (2023). Quantification of Linker Defects in UiO-Type Metal-Organic Frameworks. Chemistry of Materials. ISSN 0897-4756. 35(10), p. 3793–3800. doi: 10.1021/acs.chemmater.2c03744. Full text in Research Archive
  • Ribaudo, Giovanni; Zeppilli, Davide; Ongaro, Alberto; Bortoli, Marco; Zagotto, Giuseppe & Orian, Laura (2023). Synthesis of Selenium-Based Small Molecules Inspired by CNS-Targeting Psychotropic Drugs and Mediators. Chemistry. ISSN 2624-8549. 5(3), p. 1488–1496. doi: 10.3390/chemistry5030101. Full text in Research Archive
  • Cheng, Chi Y. & Teale, Andrew Michael (2023). Semiempirical Methods for Molecular Systems in Strong Magnetic Fields. Journal of Chemical Theory and Computation. ISSN 1549-9618. 19(18), p. 6226–6241. doi: 10.1021/acs.jctc.3c00671. Full text in Research Archive
  • Erić, Vesna; Castro, Jorge Luis; Li, Xinmeng; Dsouza, Lolita; Frehan, Sean K. & Huijser, Annemarie [Show all 11 contributors for this article] (2023). Ultrafast Anisotropy Decay Reveals Structure and Energy Transfer in Supramolecular Aggregates. Journal of Physical Chemistry B. ISSN 1520-6106. 127(34), p. 7487–7496. doi: 10.1021/acs.jpcb.3c04719. Full text in Research Archive
  • Santos, Denys E. S.; De Nicola, Antonio; dos Santos, Vinicius F.; Milano, Giuseppe & Soares da Silva, Thereza Amelia (2023). Exploring the Molecular Dynamics of a Lipid-A Vesicle at the Atom Level: Morphology and Permeation Mechanism. Journal of Physical Chemistry B. ISSN 1520-6106. 127(30), p. 6694–6702. doi: 10.1021/acs.jpcb.3c02848. Full text in Research Archive
  • Pavlovic, Ljiljana & Hopmann, Kathrin Helen (2023). Understanding the Influence of Lewis Acids on CO2 Hydrogenation: The Critical Effect Is on Formate Rotation. Organometallics. ISSN 0276-7333. 42, p. 3025–3035. doi: 10.1021/acs.organomet.3c00342. Full text in Research Archive
  • Carrer, Manuel; Nielsen, Josefine Eilsø; Musseli Cezar, Henrique; Lund, Reidar; Cascella, Michele & Soares da Silva, Thereza Amelia (2023). Accelerating Lipid Flip-Flop at Low Concentrations: A General Mechanism for Membrane Binding Peptides. The Journal of Physical Chemistry Letters. ISSN 1948-7185. 14(31), p. 7014–7019. doi: 10.1021/acs.jpclett.3c01284. Full text in Research Archive
  • Kozdra, Sylwia; Wójcik, Adrianna; Das, Tamal & Michałowski, Paweł Piotr (2023). From DFT investigations of oxygen-implanted molybdenum disulfide to temperature-induced stabilization of MoS<inf>2</inf>/MoO<inf>3</inf> heterostructure. Applied Surface Science. ISSN 0169-4332. 631. doi: 10.1016/j.apsusc.2023.157547. Full text in Research Archive
  • Verplancke, Hendrik; Diefenbach, Martin; Lienert, Jonas N.; Ugandi, Mihkel; Kitsaras, Marios-Petros & Roemelt, Michael [Show all 8 contributors for this article] (2023). Another Torture Track for Quantum Chemistry: Reinvestigation of the Benzaldehyde Amidation by Nitrogen-Atom Transfer from Platinum(II) and Palladium(II) Metallonitrenes. Israel Journal of Chemistry (IJC). ISSN 0021-2148. doi: 10.1002/ijch.202300060. Full text in Research Archive
  • Mannisto, Jere K.; Pavlovic, Ljiljana; Heikkinen, Johannes; Tiainen, Tony; Sahari, Aleksi & Maier, Norbert [Show all 10 contributors for this article] (2023). N-Heteroaryl Carbamates from Carbon Dioxide via Chemoselective Superbase Catalysis: Substrate Scope and Mechanistic Investigation. ACS Catalysis. ISSN 2155-5435. 13(17), p. 11509–11521. doi: 10.1021/acscatal.3c02362. Full text in Research Archive
  • Bortoli, Marco & Orian, Laura (2023). Antioxidant Potential of Anthocyanidins: A Healthy Computational Activity for High School and Undergraduate Students. Journal of Chemical Education. ISSN 0021-9584. 100(7), p. 2591–2600. doi: 10.1021/acs.jchemed.2c01070. Full text in Research Archive
  • Penz, Markus; Tellgren, Erik Ingemar; Csirik, Mihaly Andras; Ruggenthaler, Michael & Laestadius, Andre (2023). The Structure of the Density-Potential Mapping. Part II: Including Magnetic Fields. ACS Physical Chemistry Au. doi: 10.1021/acsphyschemau.3c00006. Full text in Research Archive
  • Zeng, Jinzhe; Zhang, Duo; Lu, Denghui; Mo, Pinghui; Li, Zeyu & Chen, Yixiao [Show all 47 contributors for this article] (2023). DeePMD-kit v2: A software package for deep potential models. Journal of Chemical Physics. ISSN 0021-9606. 159(5). doi: 10.1063/5.0155600. Full text in Research Archive
  • Zeppilli, Davide; Aldinio-Colbachini, Anna; Ribaudo, Giovanni; Tubaro, Cristina; Dalla Tiezza, Marco & Bortoli, Marco [Show all 8 contributors for this article] (2023). Antioxidant Chimeric Molecules: Are Chemical Motifs Additive? The Case of a Selenium-Based Ligand. International Journal of Molecular Sciences. ISSN 1661-6596. 24(14). doi: 10.3390/ijms241411797. Full text in Research Archive
  • Kuriakose, Nishamol & Shaik, Sason (2023). Oriented External Electric-Field Effects on the Activation of Aryl CO Bond in Anisole using Rh(PEP) (E=Al, B, Ga) Catalysts. Chemistry - A European Journal. ISSN 0947-6539. 29(49). doi: 10.1002/chem.202300977.
  • Soenarjo, A Larasati; Lan, Zhihao; Sazanovich, Igor V.; Chan, Yee San; Ringholm, Magnus & Jha, Ajay [Show all 7 contributors for this article] (2023). The Transition from Unfolded to Folded G-Quadruplex DNA Analyzed and Interpreted by Two-Dimensional Infrared Spectroscopy. Journal of the American Chemical Society. ISSN 0002-7863. 145(36), p. 19622–19632. doi: 10.1021/jacs.3c04044. Full text in Research Archive
  • Faulstich, Fabian M.; Kristiansen, Håkon Emil; Csirik, Mihaly Andras; Kvaal, Simen; Pedersen, Thomas Bondo & Laestadius, Andre (2023). The S-diagnostic - an a posteriori error assessment for single-reference coupled-cluster methods. Journal of Physical Chemistry A. ISSN 1089-5639. 127(43), p. 9106–9120. doi: 10.1021/acs.jpca.3c01575. Full text in Research Archive
  • Hauge, Eirill Strand; Kristiansen, Håkon Emil; Konecny, Lukas; Kadek, Marius; Repisky, Michal & Pedersen, Thomas Bondo (2023). Cost-Efficient High-Resolution Linear Absorption Spectra Through Extrapolating the Dipole Moment from Real-Time Time-Dependent Electronic-Structure Theory. Journal of Chemical Theory and Computation. ISSN 1549-9618. 19(21), p. 7764–7775. doi: 10.1021/acs.jctc.3c00727. Full text in Research Archive
  • Faulstich, Fabian M. & Laestadius, Andre (2023). Homotopy continuation methods for coupled-cluster theory in quantum chemistry. Molecular Physics. ISSN 0026-8976. p. 1–10. doi: 10.1080/00268976.2023.2258599.
  • Pitteloud, Quentin Grégoire; Wind, Peter Ariaan; Jensen, Stig Rune; Frediani, Luca & Jensen, Frank (2023). Quantifying Intramolecular Basis Set Superposition Errors. Journal of Chemical Theory and Computation. ISSN 1549-9618. 19(17), p. 5863–5871. doi: 10.1021/acs.jctc.3c00693.
  • Moitra, Torsha; Konecny, Lukas; Kadek, Marius; Rubio, Angel & Repisky, Michal (2023). Accurate Relativistic Real-Time Time-Dependent Density Functional Theory for Valence and Core Attosecond Transient Absorption Spectroscopy. The Journal of Physical Chemistry Letters. ISSN 1948-7185. 14(7), p. 1714–1724. doi: 10.1021/acs.jpclett.2c03599. Full text in Research Archive
  • Zeppilli, Davide; Ribaudo, Giovanni; Pompermaier, Nicola; Madabeni, Andrea; Bortoli, Marco & Orian, Laura (2023). Radical Scavenging Potential of Ginkgolides and Bilobalide: Insight from Molecular Modeling. Antioxidants. ISSN 2076-3921. 12(2). doi: 10.3390/antiox12020525. Full text in Research Archive
  • Nielsen, Claus Jørgen & Tang, Yizhen (2023). Comment on “Theoretical study of the NO3 radical reaction with CH2ClBr, CH2ICl, CH2BrI, CHCl2Br, and CHClBr2” by I. Alkorta, J. M. C. Plane, J. Elguero, J. Z. Dávalos, A. U. Acuña and A. Saiz-Lopez, Phys. Chem. Chem. Phys. 2022, 24, 14365. Physical Chemistry, Chemical Physics - PCCP. ISSN 1463-9076. 25(5), p. 4355–4356. doi: 10.1039/d2cp03013f. Full text in Research Archive
  • Castro, Abril C; Cascella, Michele; Perutz, Robin N.; Raynaud, Christophe & Eisenstein, Odile (2023). Solid-State 19F NMR Chemical Shift in Square-Planar Nickel-Fluoride Complexes Linked by Halogen Bonds. Inorganic Chemistry. ISSN 0020-1669. 62(12), p. 4835–4846. doi: 10.1021/acs.inorgchem.2c04063. Full text in Research Archive
  • Culpitt, Tanner Phillip; Peters, Laurens; Tellgren, Erik Ingemar & Helgaker, Trygve (2023). Time-dependent nuclear-electronic orbital Hartree-Fock theory in a strong uniform magnetic field. Journal of Chemical Physics. ISSN 0021-9606. 158(11). doi: 10.1063/5.0139675.
  • Sen, Samiran; Ledum, Morten; Bore, Sigbjørn Løland & Cascella, Michele (2023). Soft Matter under Pressure: Pushing Particle-Field Molecular Dynamics to the Isobaric Ensemble. Journal of Chemical Information and Modeling. ISSN 1549-9596. 63, p. 2207–2217. doi: 10.1021/acs.jcim.3c00186. Full text in Research Archive
  • Ofstad, Benedicte; Aurbakken, Einar; Schøyen, Øyvind Sigmundson; Kristiansen, Håkon Emil; Kvaal, Simen & Pedersen, Thomas Bondo (2023). Time-dependent coupled-cluster theory. Wiley Interdisciplinary Reviews. Computational Molecular Science. ISSN 1759-0876. 13(5). doi: 10.1002/wcms.1666. Full text in Research Archive
  • Ofstad, Benedicte; Kristiansen, Håkon Emil; Aurbakken, Einar; Schøyen, Øyvind Sigmundson; Kvaal, Simen & Pedersen, Thomas Bondo (2023). Adiabatic extraction of nonlinear optical properties from real-time time-dependent electronic-structure theory. Journal of Chemical Physics. ISSN 0021-9606. 158(15). doi: 10.1063/5.0145521. Full text in Research Archive
  • Ledum, Morten; Carrer, Manuel; Sen, Samiran; Li, Xinmeng; Cascella, Michele & Bore, Sigbjørn Løland (2023). HylleraasMD: Massively parallel hybrid particle-field molecular dynamics in Python. Journal of Open Source Software (JOSS). ISSN 2475-9066. 8(84). doi: 10.21105/joss.04149. Full text in Research Archive
  • Kneiding, Hannes; Lukin, Ruslan; Lang, Lucas; Reine, Simen; Pedersen, Thomas Bondo & De Bin, Riccardo [Show all 7 contributors for this article] (2023). Deep learning metal complex properties with natural quantum graphs. Digital Discovery. ISSN 2635-098X. 2(3), p. 618–633. doi: 10.1039/d2dd00129b. Full text in Research Archive
  • Tellgren, Erik Ingemar; Culpitt, Tanner Phillip; Peters, Laurens & Helgaker, Trygve (2023). Molecular vibrations in the presence of velocity-dependent forces. Journal of Chemical Physics. ISSN 0021-9606. 158(12). doi: 10.1063/5.0139684. Full text in Research Archive
  • Peters, Laurens; Culpitt, Tanner Phillip; Tellgren, Erik Ingemar & Helgaker, Trygve (2023). Berry population analysis: Atomic charges from the Berry curvature in a magnetic field. Journal of Chemical Theory and Computation. ISSN 1549-9618. p. 1–12. doi: 10.1021/acs.jctc.2c01138. Full text in Research Archive
  • Atsumi, Michiko (2023). Effects of relativity on the superheavy dimers M<inf>2</inf>, M = Nh-Og. New Journal of Chemistry. ISSN 1144-0546. doi: 10.1039/d2nj04527c. Full text in Research Archive
  • Schnack-Petersen, Anna Kristina; Moitra, Torsha; Folkestad, Sarai Dery & Coriani, Sonia (2023). New Implementation of an Equation-of-Motion Coupled-Cluster Damped-Response Framework with Illustrative Applications to Resonant Inelastic X-ray Scattering. Journal of Physical Chemistry A. ISSN 1089-5639. 127(7), p. 1775–1793. doi: 10.1021/acs.jpca.2c08181. Full text in Research Archive
  • Konecny, Lukas; Komorovsky, Stanislav; Vicha, Jan; Ruud, Kenneth & Repisky, Michal (2023). Exact Two-Component TDDFT with Simple Two-Electron Picture-Change Corrections: X-ray Absorption Spectra Near L- and M-Edges of Four-Component Quality at Two-Component Cost. Journal of Physical Chemistry A. ISSN 1089-5639. 127, p. 1360–1376. doi: 10.1021/acs.jpca.2c08307. Full text in Research Archive
  • Thorbjørnsrud, Helen Vikdal; Bressan, Lucas; Khatanbaatar, Tamjidmaa; Carrer, Manuel; Würth-Roderer, Kathrin & Cordara, Gabriele [Show all 9 contributors for this article] (2023). What Drives Chorismate Mutase to Top Performance? Insights from a Combined In Silico and In Vitro Study. Biochemistry. ISSN 0006-2960. 62(3), p. 782–796. doi: 10.1021/acs.biochem.2c00635. Full text in Research Archive
  • Segura Pena, Dario; Hovet, Oda; Gogoi, Hemanga; Dawicki-Mckenna, Jennine; Wøien, Stine Malene Hansen & Carrer, Manuel [Show all 9 contributors for this article] (2023). The structural basis of the multi-step allosteric activation of Aurora B kinase. eLIFE. ISSN 2050-084X. 12. doi: 10.7554/eLife.85328. Full text in Research Archive
  • de Giovanetti, Marinella; Eliasson, Sondre Hilmar Hopen; Castro, Abril C; Eisenstein, Odile & Cascella, Michele (2023). Morphological Plasticity of LiCl Clusters Interacting with Grignard Reagent in Tetrahydrofuran. Journal of the American Chemical Society. ISSN 0002-7863. 145(30), p. 16305–16309. doi: 10.1021/jacs.3c04238. Full text in Research Archive
  • van der Ent, Florian; Skagseth, Susann; Lund, Bjarte Aarmo; Sočan, Jaka; Griese, Julia J. & Brandsdal, Bjørn Olav [Show all 7 contributors for this article] (2023). Computational design of the temperature optimum of an enzyme reaction. Science Advances. ISSN 2375-2548. 9(26). doi: 10.1126/sciadv.adi0963. Full text in Research Archive
  • Rama, Raquel J.; Maya, Celia; Molina, Francisco; Nova Flores, Ainara & Nicasio, M. Carmen (2023). Important Role of NH-Carbazole in Aryl Amination Reactions Catalyzed by 2-Aminobiphenyl Palladacycles. ACS Catalysis. ISSN 2155-5435. 13(6), p. 3934–3948. doi: 10.1021/acscatal.3c00075. Full text in Research Archive
  • Kadek, Marius; Wang, Baokai; Joosten, Marc; Chiu, Wei-Chi; Mairesse, Francois & Repisky, Michal [Show all 7 contributors for this article] (2023). Band structures and Z2 invariants of two-dimensional transition metal dichalcogenide monolayers from fully relativistic Dirac-Kohn-Sham theory using Gaussian-type orbitals. PHYSICAL REVIEW MATERIALS. ISSN 2475-9953. 7. doi: 10.1103/PhysRevMaterials.7.064001. Full text in Research Archive
  • Hollands, M.A.; Stopkowicz, Stella; Kitsaras, M.-P.; Hampe, F.; Blaschke, S. & Hermes, J.J. (2023). A DZ white dwarf with a 30 MG magnetic field. Monthly notices of the Royal Astronomical Society. ISSN 0035-8711. 520(3), p. 3560–3575. doi: 10.1093/mnras/stad143. Full text in Research Archive
  • Bjørnestad, Victoria Ariel; Li, Xinmeng; Tribet, Christophe; Lund, Reidar & Cascella, Michele (2023). Micelle kinetics of photoswitchable surfactants: Self-assembly pathways and relaxation mechanisms. Journal of Colloid and Interface Science. ISSN 0021-9797. 646, p. 883–899. doi: 10.1016/j.jcis.2023.05.057. Full text in Research Archive
  • Kvaal, Simen (2023). Three Lagrangians for the complete-active space coupled-cluster method. Journal of Chemical Physics. ISSN 0021-9606. 158(24). doi: 10.1063/5.0148988.
  • Nielsen, Josefine Eilsø; Koynarev, Vladimir Rosenov & Lund, Reidar (2023). Peptide meets membrane: Investigating peptide-lipid interactions using small-angle scattering techniques. Current Opinion in Colloid & Interface Science. ISSN 1359-0294. 66. doi: 10.1016/j.cocis.2023.101709. Full text in Research Archive
  • König, Nico; Szostak, Szymon Mikolaj; Nielsen, Josefine Eilsø; Dunbar, Martha; Yang, Su & Chen, Weike [Show all 13 contributors for this article] (2023). Stability of Nanopeptides: Structure and Molecular Exchange of Self-assembled Peptide Fibers. ACS Nano. ISSN 1936-0851. 17(13), p. 12394–12408. doi: 10.1021/acsnano.3c01811. Full text in Research Archive
  • Musseli Cezar, Henrique & Cascella, Michele (2023). SANS Spectra with PLUMED: Implementation and Application to Metainference. Journal of Chemical Information and Modeling. ISSN 1549-9596. 63(16), p. 4979–4985. doi: 10.1021/acs.jcim.3c00724. Full text in Research Archive
  • Wibowo-Teale, Meilani; Ennifer, Benjamin J. & Teale, Andrew Michael (2023). Real-time time-dependent self-consistent field methods with dynamic magnetic fields. Journal of Chemical Physics. ISSN 0021-9606. 159(10). doi: 10.1063/5.0160317. Full text in Research Archive
  • Gerez Sazo, Gabriel Adolfo; Remigio Eikås, Roberto Di; Jensen, Stig Rune; Bjørgve, Magnar & Frediani, Luca (2023). Cavity-Free Continuum Solvation: Implementation and Parametrization in a Multiwavelet Framework. Journal of Chemical Theory and Computation. ISSN 1549-9618. 19(7), p. 1986–1997. doi: 10.1021/acs.jctc.2c01098. Full text in Research Archive
  • Berntsen, Linn Neerbye & Nova Flores, Ainara (2023). A Mechanistic Study of the Cu-catalyzed N-arylation of Hydantoin with Aryl(TMP)iodonium Salts. ChemCatChem. ISSN 1867-3880. doi: 10.1002/cctc.202301057. Full text in Research Archive
  • Smith, Jonathan Morrell; Nikow, Matthew; Wilhelm, Michael J. & Dai, Hai-Lung (2023). Collisional Relaxation of Highly Vibrationally Excited Acetylene Mediated by the Vinylidene Isomer. Journal of Physical Chemistry A. ISSN 1089-5639. 127(42), p. 8782–8793. doi: 10.1021/acs.jpca.3c03656.
  • Frehan, Sean K.; Dsouza, Lolita; Li, Xinmeng; Eríc, Vesna; Jansen, Thomas L. C. & Mul, Guido [Show all 11 contributors for this article] (2023). Photon Energy-Dependent Ultrafast Exciton Transfer in Chlorosomes of Chlorobium tepidum and the Role of Supramolecular Dynamics. Journal of Physical Chemistry B. ISSN 1520-6106. 127(35), p. 7581–7589. doi: 10.1021/acs.jpcb.3c05282. Full text in Research Archive
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  • Peters, Laurens; Tellgren, Erik Ingemar & Helgaker, Trygve (2023). Propagators for molecular dynamics in a magnetic field. Molecular Physics. ISSN 0026-8976. doi: 10.1080/00268976.2023.2259008. Full text in Research Archive
  • Atsumi, Michiko & Pyykkö, Pekka (2023). 10-Valence-Electron C≡O and the 14-VE C≡Pt: Two Triple-Bonded Isoelectronic Families Differing by a dδ<sup>4</sup> Ring. Inorganic Chemistry. ISSN 0020-1669. 62(51), p. 21083–21090. doi: 10.1021/acs.inorgchem.3c02889.
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  • Huynh, Bang C.; Wibowo-Teale, Meilani & Teale, Andrew Michael (2023). QSym <sup>2</sup>: A Quantum Symbolic Symmetry Analysis Program for Electronic Structure. Journal of Chemical Theory and Computation. ISSN 1549-9618. doi: 10.1021/acs.jctc.3c01118.
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  • Prati, Ronaldo C.; Rodrigues, Bruno S. M.; Aragão, Iberis; Soares da Silva, Thereza Amelia; Quiles, Marcos G. & Da Silva, Juarez L. F. (2023). The Impact of Interdisciplinary, Gender and Geographic Distributions on the Citation Patterns of the Journal of Chemical Information and Modeling. Journal of Chemical Information and Modeling. ISSN 1549-9596. doi: 10.1021/acs.jcim.3c02014.
  • Ofstad, Benedicte; Wibowo-Teale, Meilani; Kristiansen, Håkon Emil; Aurbakken, Einar; Kitsaras, Marios-Petros & Schøyen, Øyvind Sigmundson [Show all 12 contributors for this article] (2023). Magnetic optical rotation from real-time simulations in finite magnetic fields. Journal of Chemical Physics. ISSN 0021-9606. 159(20), p. 1–14. doi: 10.1063/5.0171927. Full text in Research Archive
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  • Kadek, Marius; Konecny, Lukas & Repisky, Michal (2023). Relativistic Real-Time Methods. In Boyd, Russel J & Yanez, Manuel (Ed.), Comprehensive Computational Chemistry. Elsevier. ISSN 9780128219782. p. 200–228. doi: 10.1016/B978-0-12-821978-2.00146-X. Full text in Research Archive
  • Jenny, Sarah; Serviano, Juan M.; Nova Flores, Ainara & Dobereiner, Graham E. (2023). A Hydride Migration Mechanism for the Mo-Catalyzed Z-2-Selective Isomerization of Terminal Alkenes. ChemCatChem. ISSN 1867-3880. 15. doi: 10.1002/cctc.202301052.
  • van der Westhuizen, Danielle; Castro, Abril C; Hazari, Nilay & Gevorgyan, Ashot (2023). Bulky, electron-rich, renewable: analogues of Beller's phosphine for cross-couplings. Catalysis Science & Technology. ISSN 2044-4753. doi: 10.1039/d3cy01375h. Full text in Research Archive
  • Kneiding, Hannes; Lukin, Ruslan & Balcells Badia, David (2022). Deep Learning Metal Complex Properties with Natural Quantum Graphs. ChemRxiv. ISSN 2573-2293. doi: 10.26434/chemrxiv-2022-fd43k.
  • Thorbjørnsrud, Helen Vikdal; Bressan, Luca; Khatanbaatar, Tamjidmaa; Carrer, Manuel; Würth-Roderer, Kathrin & Cordara, Gabriele [Show all 9 contributors for this article] (2022). What drives chorismate mutase to top performance? Insights from a combined in silico and in vitro study. bioRxiv. ISSN 2692-8205. doi: 10.1101/2022.11.08.515563.
  • Héron, Julie & Balcells Badia, David (2022). Concerted Cycloaddition Mechanism in the CuAAC Reaction Catalyzed by 1,8-Naphthyridine Dicopper Complexes. ACS Catalysis. ISSN 2155-5435. 12(8), p. 4744–4753. doi: 10.1021/acscatal.2c00723. Full text in Research Archive

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  • Laestadius, Andre (2023). Some Recent Mathematical Advances in Coupled-Cluster Theory.
  • Laestadius, Andre (2023). Homotopies and Coupled-Cluster Theory.
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  • Kneiding, Hannes; Nova Flores, Ainara & Balcells Badia, David (2023). Evolutionary Multiobjective Optimization for Transition Metal Complexes.
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  • Gao, Bin (2023). Open-end Response Theory Programming.
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  • Kvaal, Simen; Pedersen, Thomas Bondo; Lasser, Caroline & Adamowicz, Ludwik (2022). Time evolution using linear combinations of gaussians.
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  • Wind, Peter; Bjørgve, Magnar; Brakestad, Anders; Gerez, Gabriel; Jensen, Stig Rune & Remigio, Roberto Di [Show all 7 contributors for this article] (2022). MRChem Multiresolution Analysis Code for Molecular Electronic Structure Calculations: Performance and Scaling Properties. Journal of Chemical Theory and Computation. ISSN 1549-9618. 19, p. 137–146. doi: 10.1021/acs.jctc.2c00982.

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