Publications

• 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. 160(8). doi: 10.1063/5.0184934. Full text in Research Archive
• 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
• 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 Show summary

  The resolution-of-the-identity (RI) or density fitting (DF) approximation for the electron repulsion integrals (ERIs) has become a standard component of accelerated and reduced-scaling implementations of first-principles Gaussian-type orbital electronic-structure methods. The Cholesky decomposition (CD) of the ERIs has also become increasingly deployed across quantum chemistry packages in the last decade, even though its early applications were mostly limited to high-accuracy methods such as coupled-cluster theory and multi-configurational approaches. Starting with a summary of the basic theory underpinning both the CD and RI/DF approximations, thus underlining the extremely close relation of the CD and RI/DF techniques, we provide a brief and largely chronological review of the evolution of the CD approach from its birth in 1977 to its current state. In addition to being a purely numerical procedure for handling ERIs, thus providing robust and computationally efficient approximations to the exact ERIs that have been found increasingly useful on modern computer platforms, CD also offers highly accurate approaches for generating auxiliary basis sets for the RI/DF approximation on the fly due to the deep mathematical connection between the two approaches. In this review, we aim to provide a concise reference of the main techniques employed in various CD approaches in electronic structure theory, to exemplify the connection between the CD and RI/DF approaches, and to clarify the state of the art to guide new implementations of CD approaches across electronic structure programs.

• 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. Show summary

  Molecular structure, a key concept of chemistry, has remained elusive from the perspective of all-particle quantum mechanics despite many efforts. Viewing molecular structure as a manifestation of strong statistical correlation between nuclear positions, we propose a practical method based on Markov chain Monte Carlo sampling and unsupervised machine learning. Application to the D3+ molecule unambiguously shows that it possesses an equilateral triangular structure. These results provide a major step forward in our understanding of molecular structure from fundamental quantum principles.

• 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 Show summary

  Based on the work done by an electromagnetic field on an atomic or molecular electronic system, a general gauge invariant formulation of transient absorption spectroscopy is presented within the semi-classical approximation. Avoiding multipole expansions, a computationally viable expression for the spectral response function is derived from the minimal-coupling Hamiltonian of an electronic system interacting with one or more laser pulses described by a source-free, enveloped electromagnetic vector potential. With a fixed-basis expansion of the electronic wave function, the computational cost of simulations of laser-driven electron dynamics beyond the dipole approximation is the same as simulations adopting the dipole approximation. We illustrate the theory by time-dependent configuration interaction and coupled-cluster simulations of core-level absorption and circular dichroism spectra.

• 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.
• Gadde, Karthik; Reddy Bheemireddy, Narendraprasad; Heitkämper, Juliane; Nova Flores, Ainara & Maes, Bert (2024). Directed Palladium-Catalyzed γ-C(sp³)-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.
• 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
• 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
• Wozniak, Aleksander P.; Adamowicz, Ludwik; Pedersen, Thomas Bondo & Kvaal, Simen (2024). Gaussians for Electronic and Rovibrational Quantum Dynamics. Journal of Physical Chemistry A. ISSN 1089-5639. 128(18), p. 3659–3671. doi: 10.1021/acs.jpca.4c00364. Full text in Research Archive Show summary

  The assumptions underpinning the adiabatic Born-Oppenheimer (BO) approximation are broken for molecules interacting with attosecond laser pulses, which generate complicated coupled electronic-nuclear wave packets that generally will have components of electronic and dissociation continua as well as bound-state contributions. The conceptually most straightforward way to overcome this challenge is to treat the electronic and nuclear degrees of freedom on equal quantum-mechanical footing by not invoking the BO approximation at all. Explicitly correlated Gaussian (ECG) basis functions have proved successful for non-BO calculations of stationary molecular states and energies, reproducing rovibrational absorption spectra with very high accuracy. In this paper, we present a proof-of-principle study of the ability of fully flexible ECGs (FFECGs) to capture the intricate electronic and rovibrational dynamics generated by short, high-intensity laser pulses. By fitting linear combinations of FFECGs to accurate wave function histories obtained on a large real-space grid for a regularized 2D model of the hydrogen atom and for the 2D Morse potential we demonstrate that FFECGs provide a very compact description of laser-driven electronic and rovibrational dynamics.

• Gao, Bin (2024). Tinned: A symbolic library for response theory and high-order derivatives. Journal of Computational Chemistry. ISSN 0192-8651. doi: 10.1002/jcc.27437.
• 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
• 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
• 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
• 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
• 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
• 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
• 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
• 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 Show summary

  X-ray absorption spectroscopy (XAS) has gained popularity in recent years as it probes matter with high spatial and elemental sensitivities. However, the theoretical modeling of XAS is a challenging task since XAS spectra feature a fine structure due to scalar (SC) and spin–orbit (SO) relativistic effects, in particular near L and M absorption edges. While full four-component (4c) calculations of XAS are nowadays feasible, there is still interest in developing approximate relativistic methods that enable XAS calculations at the two-component (2c) level while maintaining the accuracy of the parent 4c approach. In this article we present theoretical and numerical insights into two simple yet accurate 2c approaches based on an (extended) atomic mean-field exact two-component Hamiltonian framework, (e)amfX2C, for the calculation of XAS using linear eigenvalue and damped response time-dependent density functional theory (TDDFT). In contrast to the commonly used one-electron X2C (1eX2C) Hamiltonian, both amfX2C and eamfX2C account for the SC and SO two-electron and exchange–correlation picture-change (PC) effects that arise from the X2C transformation. As we demonstrate on L- and M-edge XAS spectra of transition metal and actinide compounds, the absence of PC corrections in the 1eX2C approximation results in a substantial overestimation of SO splittings, whereas (e)amfX2C Hamiltonians reproduce all essential spectral features such as shape, position, and SO splitting of the 4c references in excellent agreement, while offering significant computational savings. Therefore, the (e)amfX2C PC correction models presented here constitute reliable relativistic 2c quantum-chemical approaches for modeling XAS.

• 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 Show summary

  Machine learning can make a strong contribution to accelerating the discovery of transition metal complexes (TMC). These compounds will play a key role in the development of new technologies for which there is an urgent need, including the production of green hydrogen from renewable sources. Despite the recent developments in machine learning for drug discovery and organic chemistry in general, the application of these methods to TMCs remains challenged by their higher complexity and the limited availability of large datasets. In this work, we report a representation for deep graph learning on TMCs – the natural quantum graph (NatQG), which leverages the electronic structure data available from natural bond orbital (NBO) analysis. This data was used to define both the topology and the information expressed by the NatQG graphs. At the topology level, two different NatQG flavors were developed: u-NatQG, with undirected edges, and d-NatQG, with edges directed along donor → acceptor orbital interactions. At the information level, the node and edge attribute vectors of both graphs contain NBO data, including natural charges and bond orders. The NatQG graphs were used to develop graph neural networks (GNNs) for the prediction of the quantum properties underlying the structure and reactivity of TMCs (e.g. HOMO–LUMO gap and polarizability). These models surpassed baselines based on traditional descriptors and performed at a level similar to, or higher than, state-of-the-art GNNs based on radial cutoffs. The results showed that the electronic structure information encoded by the models has a stronger impact on its accuracy than the geometric information. With the aim of benchmarking the GNNs, we also developed the transition metal quantum mechanics graph dataset (tmQMg), which provides the geometries, properties, and NatQG graphs of 60k TMCs.

• 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
• 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
• 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
• 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
• 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 Show summary

  For a quantum-mechanical many-electron system, given a density, the Zhao–Morrison–Parr method allows to compute the effective potential that yields precisely that density. In this work, we demonstrate how this and similar inversion procedures mathematically relate to the Moreau–Yosida regularization of density functionals on Banach spaces. It is shown that these inversion procedures can in fact be understood as a limit process as the regularization parameter approaches zero. This sheds new insight on the role of Moreau–Yosida regularization in density-functional theory and allows to systematically improve density-potential inversion. Our results apply to the Kohn–Sham setting with fractional occupation that determines an effective one-body potential that in turn reproduces an interacting density.

• 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.
• 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
• 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
• 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
• 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 Show summary

  We present a composite framework for calculating the rates of non-radiative deactivation processes, namely internal conversion (IC) and intersystem crossing (ISC), on an equal footing by explicitly computing the non-adiabatic coupling (NAC) and spin–orbit coupling (SOC) constants, respectively. The stationary-state approach uses a time-dependent generating function based on Fermi's golden rule. We validate the applicability of the framework by computing the rate of IC for azulene, obtaining comparable rates to experimental and previous theoretical results. Next, we investigate the photophysics associated with the complex photodynamics of the uracil molecule. Interestingly, our simulated rates corroborate experimental observations. Detailed analyses using Duschinsky rotation matrices, displacement vectors and NAC matrix elements are presented to interpret the findings alongside testing the suitability of the approach for such molecular systems. The suitability of the Fermi's golden rule based method is explained qualitatively in terms of single-mode potential energy surfaces.

• 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
• 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
• 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 Show summary

  Cyclic peptides show a wide range of biological activities, among others as antibacterial agents. These peptides are often large and flexible with multiple chiral centers. The determination of the stereochemistry of molecules with multiple chiral centers is a challenging and important task in drug development. Chiroptical spectroscopies such as vibrational circular dichroism (VCD) can distinguish between different stereoisomers. The absolute configuration (AC) of a stereoisomer can be determined by comparing its experimental spectra to computed spectra of stereoisomers with known AC. In this way, the AC of rigid molecules with up to seven chiral centers has been assigned (Bogaerts et al., Phys. Chem. Chem. Phys., 2020, 22, 18014). The question arises whether this is possible with more conformationally flexible molecules such as cyclic peptides. We here investigate to what extent the AC of cyclic peptides can be determined with VCD. More specifically, we investigate the maximum number of chiral centers a cyclic peptide can have in order to be able to unambiguously assign the AC with VCD. We present experimental and computed IR and VCD spectra for a series of eight tetrapeptides and hexapeptides with two, three and four chiral centers. We use our recently developed computational protocol with a conformational search based on sampling with meta-dynamics. We use visual inspection to compare the computed spectra of different stereoisomers with an experimental spectrum of the corresponding cyclic peptide with known AC. We find that the AC of the investigated cyclic peptides with two chiral centers can be unambiguously assigned with VCD. This is however not possible for all of the cyclic peptides with three chiral centers and for none of those with four chiral centers. At best, one can limit the number of possible stereoisomers in those cases. Our work shows that other techniques are needed to assign the AC of cyclic peptides with three or more chiral centers. Our study also constitutes a warning that the spectra of all stereoisomers should be computed before attempting to match to an experimental spectrum, to avoid an accidental erroneous match.

• 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
• 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
• 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 Show summary

  Aurora B, together with IN-box, the C-terminal part of INCENP, forms an enzymatic complex that ensures faithful cell division. The [Aurora B/IN-box] complex is activated by autophosphorylation in the Aurora B activation loop and in IN-box, but it is not clear how these phosphorylations activate the enzyme. We used a combination of experimental and computational studies to investigate the effects of phosphorylation on the molecular dynamics and structure of [Aurora B/IN-box]. In addition, we generated partially phosphorylated intermediates to analyze the contribution of each phosphorylation independently. We found that the dynamics of Aurora and IN-box are interconnected, and IN-box plays both positive and negative regulatory roles depending on the phosphorylation status of the enzyme complex. Phosphorylation in the activation loop of Aurora B occurs intramolecularly and prepares the enzyme complex for activation, but two phosphorylated sites are synergistically responsible for full enzyme activity.

• 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
• 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 Show summary

  Two-dimensional (2D) materials exhibit a wide range of remarkable phenomena, many of which owe their existence to the relativistic spin-orbit coupling (SOC) effects. To understand and predict properties of materials containing heavy elements, such as the transition-metal dichalcogenides (TMDs), relativistic effects must be taken into account in first-principles calculations. We present an all-electron method based on the four-component Dirac Hamiltonian and Gaussian-type orbitals (GTOs) that overcomes complications associated with linear dependencies and ill-conditioned matrices that arise when diffuse functions are included in the basis. Until now, there has been no systematic study of the convergence of GTO basis sets for periodic solids either at the nonrelativistic or the relativistic level. Here we provide such a study of relativistic band structures of the 2D TMDs in the hexagonal (2H), tetragonal (1T), and distorted tetragonal (1T') structures, along with a discussion of their SOC-driven properties (Rashba splitting and Z 2 topological invariants). We demonstrate the viability of our approach even when large basis sets with multiple basis functions involving various valence orbitals (denoted triple- and quadruple- ζ ) are used in the relativistic regime. Our method does not require the use of pseudopotentials and provides access to all electronic states within the same framework. Our study paves the way for direct studies of material properties, such as the parameters in spin Hamiltonians, that depend heavily on the electron density near atomic nuclei where relativistic and SOC effects are the strongest.

• 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
• 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 Show summary

  Recent years have witnessed an increasing interest in time-dependent coupled-cluster (TDCC) theory for simulating laser-driven electronic dynamics in atoms and molecules, and for simulating molecular vibrational dynamics. Starting from the time-dependent bivariational principle, we review different flavors of single-reference TDCC theory with either orthonormal static, orthonormal time-dependent, or biorthonormal time-dependent spin orbitals. The time-dependent extension of equation-of-motion coupled-cluster theory is also discussed, along with the applications of TDCC methods to the calculation of linear absorption spectra, linear and low-order nonlinear response functions, highly nonlinear high harmonic generation spectra and ionization dynamics. In addition, the role of TDCC theory in finite-temperature many-body quantum mechanics is briefly described along with a few other application areas.

• 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 Show summary

  Real-time simulations of laser-driven electron dynamics contain information about molecular optical properties through all orders in response theory. These properties can be extracted by assuming convergence of the power series expansion of induced electric and magnetic multipole moments. However, the accuracy relative to analytical results from response theory quickly deteriorates for higher-order responses due to the presence of high-frequency oscillations in the induced multipole moment in the time domain. This problem has been ascribed to missing higher-order corrections. We here demonstrate that the deviations are caused by nonadiabatic effects arising from the finite-time ramping from zero to full strength of the external laser field. Three different approaches, two using a ramped wave and one using a pulsed wave, for extracting electrical properties from real-time time-dependent electronic-structure simulations are investigated. The standard linear ramp is compared to a quadratic ramp, which is found to yield highly accurate results for polarizabilities, and first and second hyperpolarizabilities, at roughly half the computational cost. Results for the third hyperpolarizability are presented along with a simple, computable measure of reliability.

• 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.
• 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
• 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
• 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. Show summary

  Homotopy methods have proven to be a powerful tool for understanding the multitude of solu-tions provided by the coupled-cluster polynomial equations. This endeavour has been pioneered byquantum chemists that have undertaken both elaborate numerical as well as mathematical investi-gations. Recently, from the perspective of applied mathematics, new interest in these approacheshas emerged using both topological degree theory and algebraically oriented tools. This articleprovides an overview of describing the latter development.

• Bortoli, Marco; Balasso, Antonella; Carta, Giovanni; Cestaro, Maristella; Colla, Viviana & De Togni, Alessandra [Show all 31 contributors for this article] (2023). Chemical Quest: general knowledge and popular culture quizzes about the elements in a board game for the class. Chemistry Teacher International (CTI). doi: 10.1515/cti-2023-0045. Full text in Research Archive
• Bai, Yunfei; Taarning, Esben; Luthra, Mahika; Lundegaard, Lars F.; Katerinopoulou, Anna & Falsig, Hanne [Show all 8 contributors for this article] (2023). Tracking Lattice Distortion Induced by Defects and Framework Tin in Beta Zeotypes. Journal of Physical Chemistry C. ISSN 1932-7447. 127(38), p. 19278–19289. doi: 10.1021/acs.jpcc.3c04751. Full text in Research Archive
• Culpitt, Tanner Phillip; Tellgren, Erik Ingemar & Pavošević, Fabijan (2023). Unitary coupled-cluster for quantum computation of molecular properties in a strong magnetic field. Journal of Chemical Physics. ISSN 0021-9606. 159(20). doi: 10.1063/5.0177417. 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.
• 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
• 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 Show summary

  We present a multiwavelet-based implementation of a quantum/classical polarizable continuum model. The solvent model uses a diffuse solute–solvent boundary and a position-dependent permittivity, lifting the sharp-boundary assumption underlying many existing continuum solvation models. We are able to include both surface and volume polarization effects in the quantum/classical coupling, with guaranteed precision, due to the adaptive refinement strategies of our multiwavelet implementation. The model can account for complex solvent environments and does not need a posteriori corrections for volume polarization effects. We validate our results against a sharp-boundary continuum model and find a very good correlation of the polarization energies computed for the Minnesota solvation database.

• 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 Show summary

  Recent advances in laser technology enable to follow electronic motion at its natural time-scale with ultrafast pulses, leading the way towards atto- and femtosecond spectroscopic experiments of unprecedented resolution. Understanding of these laser-driven processes, which almost inevitably involve non-linear light-matter interactions and non-equilibrium electron dynamics, is challenging and requires a common effort of theory and experiment. Real-time electronic structure methods provide the most straightforward way to simulate experiments and to gain insights into non-equilibrium electronic processes. In this Chapter, we summarize the fundamental theory underlying the relativistic particle–field interaction Hamiltonian as well as equation-of-motion for exact-state wave function in terms of the one- and two-electron reduced density matrix. Further, we discuss the relativistic real-time electron dynamics mean-field methods with an emphasis on Density-Functional Theory and Gaussian basis, starting from the four-component (Dirac) picture and continue to the two-component (Pauli) picture, where we introduce various flavours of modern exact two-component (X2C) Hamiltonians for real-time electron dynamics. We also overview several numerical techniques for real-time propagation and signal processing in quantum electron dynamics. We close this Chapter by listing selected applications of real-time electron dynamics to frequency-resolved and time-resolved spectroscopies.

• Huynh, Bang C.; Wibowo-Teale, Meilani & Teale, Andrew Michael (2023). QSym ²: A Quantum Symbolic Symmetry Analysis Program for Electronic Structure. Journal of Chemical Theory and Computation. ISSN 1549-9618. doi: 10.1021/acs.jctc.3c01118.
• Pulumati, Sri Harsha; Sannes, Dag Kristian; Jabbour, Christia R.; Mandemaker, Laurens D. B.; Weckhuysen, Bert M. & Olsbye, Unni [Show all 8 contributors for this article] (2023). Mechanistic Insights in the Catalytic Hydrogenation of CO<inf>2</inf> over Pt Nanoparticles in UiO-67 Metal-Organic Frameworks. ACS Catalysis. ISSN 2155-5435. 14(1), p. 382–394. doi: 10.1021/acscatal.3c03401. Full text in Research Archive
• Stratulat, Ana-Maria; Tantardini, Christian; Azizi, Maryam; Altalhi, Tariq; Levchenko, Sergey V. & Yakobson, Boris I. (2023). Electronic Properties of Zn2V(1-x)NbxN3 Alloys to Model Novel Materials for Light-Emitting Diodes. The Journal of Physical Chemistry Letters. ISSN 1948-7185. 14(40), p. 9118–9125. doi: 10.1021/acs.jpclett.3c02242. Full text in Research Archive
• 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 Show summary

  We present a numerical approach to magnetic optical rotation based on real-time time-dependent electronic-structure theory. Not relying on perturbation expansions in the magnetic-field strength, the formulation allows us to test the range of validity of the linear relation between the rotation angle per unit path length and the magnetic-field strength that was established empirically by Verdet 160 years ago. Results obtained from time-dependent coupled-cluster and time-dependent current density-functional theory are presented for the closed-shell molecules H2, HF, and CO in magnetic fields up to 55 kT at standard temperature and pressure conditions. We find that Verdet's linearity remains valid up to roughly 10-20 kT, above which significant deviations from linearity are observed. Among the three current density-functional approximations tested in this work, the current-dependent Tao-Perdew-Staroverov–Scuseria hybrid functional performs the best in comparison with time-dependent coupled-cluster singles and doubles results for the magnetic optical rotation.

• Atsumi, Michiko; Zheng, Jia-Jia; Tellgren, Erik Ingemar; Sakaki, Shigeyoshi & Helgaker, Trygve (2023). Carbon dioxide adsorption to UiO-66: theoretical analysis of binding energy and NMR properties. Physical Chemistry, Chemical Physics - PCCP. ISSN 1463-9076. doi: 10.1039/d3cp04033j.
• 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
• 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.
• 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
• 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
• 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
• 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
• 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 Show summary

  THE DOI IS NOT RELEASED YET - CORRECT DOI WILL BE UPDATED

• 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
• 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
• 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
• Holmsen, Marte Sofie Martinsen; Nova Flores, Ainara & Tilset, Mats (2023). Cyclometalated (N,C) Au(III) Complexes: The Impact of Trans Effects on Their Synthesis, Structure, and Reactivity. Accounts of Chemical Research. ISSN 0001-4842. 56(24), p. 3654–3664. doi: 10.1021/acs.accounts.3c00595. 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 dδ⁴ Ring. Inorganic Chemistry. ISSN 0020-1669. 62(51), p. 21083–21090. doi: 10.1021/acs.inorgchem.3c02889. 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. Show summary

  Transition metal complexes (TMCs) play a key role in several areas of high interest, including medicinal chemistry, renewable energies, and nanoporous materials. The development of TMCs enabling these technologies remains challenged by the need to optimize multiple properties within very large chemical spaces, in which the thirty transition metals can be combined with a virtually infinite number of ligands. In this work, we provide the open tmQMg-L dataset including 30K TMC ligands, which combines large chemical diversity with synthesizability. The charge and metal-coordination mode of the ligands were robustly defined with a novel algorithm based on graph and natural bond orbital theories. The tmQMg-L dataset was leveraged in the automated generation of 1.37M TMCs resulting from all possible combinations between a square planar palladium(II) scaffold and a pool of 50 different ligands. This TMC space was used to benchmark a multiobjective genetic algorithm (MOGA) that optimized two properties over a Pareto front; namely the polarizability (alpha) and the HOMO-LUMO gap (epsilon). The MOGA evolved 130 TMC hits with maximal (alpha, epsilon) values in a way that could be easily rationalized by analyzing the nature of the ligands selected. Instead of the traditional mutation and crossover of fragments within a single ligand, this MOGA implemented full-ligand genetic operations acting on all coordination sites, maximizing chemical diversity. Further, we extended this MOGA algorithm with the Pareto-Lighthouse functionality (PL-MOGA), which allows for controlling both the aim and scope of the multiobjective optimization over the Pareto front. In explicit spaces containing billions of TMCs, the PL-MOGA enabled the explainable generation of thousands of novel and highly diverse TMC hits. We believe that the combined use of the tmQMg-L dataset and PL-MOGA algorithm will facilitate the discovery of TMCs with optimal properties within untapped chemical spaces.

• 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
• 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
• 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
• 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
• 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
• 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
• 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
• 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 Show summary

  TheHohenberg−Kohntheoremof density-functionaltheory(DFT)is broadlyconsideredtheconceptualbasisfora fullcharacterizationof an electronicsystemin its groundstateby justone-bodyparticledensity.In thisPartII of a seriesof twoarticles,weaimat clarifyingthestatusof thistheoremwithindifferentextensionsofDFTincludingmagneticfields.Wewillin particulardiscusscurrent-density-functionaltheory(CDFT)andreviewthedifferentformulationsknownintheliterature,includingtheconventionalparamagneticCDFTandsomenonstandardalternatives.Fortheformer,it is knownthattheHohenberg−Kohntheoremis nolongervaliddueto counterexamples.Nonetheless,paramagneticCDFThasthemathematicalframeworkclosestto standardDFTand,justlikein standardDFT,nondifferentiabilityof thedensityfunctionalcanbe mitigatedthroughMoreau−Yosidaregularization.Interestinginsightscanbe drawnfrombothMaxwell−SchrödingerDFTandquantum-electrodynamicDFT,whicharealsodiscussedhere.

• 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. 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
• 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
• 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
• 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
• 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. Full text in Research Archive
• 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
• 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 Show summary

  We propose a novel a posteriori error assessment for the single-reference coupled-cluster (SRCC) method called the S-diagnostic. We provide a derivation of the S-diagnostic that is rooted in the mathematical analysis of different SRCC variants. We numerically scrutinized the S-diagnostic, testing its performance for (1) geometry optimizations, (2) electronic correlation simulations of systems with varying numerical difficulty, and (3) the square-planar copper complexes [CuCl4]2-, [Cu(NH3)4]2+, and [Cu(H2O)4]2+. Throughout the numerical investigations, the S-diagnostic is compared to other SRCC diagnostic procedures, that is, the T1, D1, and D2 diagnostics as well as different indices of multi-determinantal and multi-reference character in coupled-cluster theory. Our numerical investigations show that the S-diagnostic outperforms the T1, D1, and D2 diagnostics and is comparable to the indices of multi-determinantal and multi-reference character in coupled-cluster theory in their individual fields of applicability. The experiments investigating the performance of the S-diagnostic for geometry optimizations using SRCC reveal that the S-diagnostic correlates well with different error measures at a high level of statistical relevance. The experiments investigating the performance of the S-diagnostic for electronic correlation simulations show that the S-diagnostic correctly predicts strong multi-reference regimes. The S-diagnostic moreover correctly detects the successful SRCC computations for [CuCl4]2-, [Cu(NH3)4]2+, and [Cu(H2O)4]2+, which have been known to be misdiagnosed by T1 and D1 diagnostics in the past. This shows that the S-diagnostic is a promising candidate for an a posteriori diagnostic for SRCC calculations.

• 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 Show summary

  We present a novel function fitting method for approximating the propagation of the time-dependent electric dipole moment from real-time electronic structure calculations. Real-time calculations of the electronic absorption spectrum require discrete Fourier transforms of the electric dipole moment. The spectral resolution is determined by the total propagation time, i.e. the trajectory length of the dipole moment, causing a high computational cost. Our developed method uses function fitting on shorter trajectories of the dipole moment, achieving arbitrary spectral resolution through extrapolation. Numerical testing shows that the fitting method can reproduce high-resolution spectra using short dipole trajectories. The method converges with as little as 100 a.u. dipole trajectories for some systems, though the difficulty converging increases with the spectral density. We also introduce an error estimate of the fit, reliably assessing its convergence and hence the quality of the approximated spectrum.

• 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
• Krupova, Monika; Leszczenko, Patrycja; Sierka, Ewa; Emma Hamplová, Sára; Pelc, Radek & Andrushchenko, Valery (2022). Vibrational Circular Dichroism Unravels Supramolecular Chirality and Hydration Polymorphism of Nucleoside Crystals. Chemistry - A European Journal. ISSN 0947-6539. 28(63). doi: 10.1002/chem.202201922.
• Gonze, Xavier; Seddon, Benjamin; Elliott, James A.; Tantardini, Christian & Shapeev, Alexander V. (2022). Constrained Density Functional Theory: A Potential-Based Self-Consistency Approach. Journal of Chemical Theory and Computation. ISSN 1549-9618. 18(10), p. 6099–6110. doi: 10.1021/acs.jctc.2c00673. Full text in Research Archive
• Tantardini, Christian; Kvashnin, Alexander G. & Ceresoli, Davide (2022). GIPAW Pseudopotentials of d Elements for Solid-State NMR. Materials. ISSN 1996-1944. 15(9). doi: 10.3390/ma15093347. Full text in Research Archive
• Somerville, Rosie J.; Borys, Andryj M.; Perez-Jimenez, Marina; Nova, Ainara; Balcells Badia, David & Malaspina, Lorraine A. [Show all 10 contributors for this article] (2022). Unmasking the constitution and bonding of the proposed lithium nickelate “Li3NiPh3(solv)3”: revealing the hidden C6H4 ligand† . Chemical Science. ISSN 2041-6520. 13. doi: 10.1039/d2sc01244h. Full text in Research Archive
• Røeggen, Inge Arvid & Gao, Bin (2022). On the origin of bonding in metals: lithium as a case study. Molecular Physics. ISSN 0026-8976. 120(18). doi: 10.1080/00268976.2022.2117662. Full text in Research Archive
• Francotte, Robin; Irons, Tom J. P.; Teale, Andrew Michael; de Proft, Frank & Geerlings, Paul (2022). Extending conceptual DFT to include external variables: the influence of magnetic fields. Chemical Science. ISSN 2041-6520. 13(18), p. 5311–5324. doi: 10.1039/d1sc07263c. Full text in Research Archive
• Jakubowska, Katarzyna; Pecul, Magdalena & Ruud, Kenneth (2022). Vibrational Corrections to NMR Spin-Spin Coupling Constants from Relativistic Four-Component DFT Calculations. Journal of Physical Chemistry A. ISSN 1089-5639. 126, p. 7013–7020. doi: 10.1021/acs.jpca.2c05019. Full text in Research Archive Show summary

  Zero-point vibrational (ZPV) corrections to the nuclear spin–spin coupling constants have been calculated using four-component Dirac–Kohn–Sham DFT for H2X (where X = O, S, Se, Te, Po), XH3 (where X = N, P, As, Sb, Bi), and XH4 (where X = C, Si, Ge, Sn, and Pb) molecules and for HC≡CPbH3. The main goal was to study the influence of relativistic effects on the ZPV corrections and thus results calculated at relativistic and nonrelativistic approaches have been compared. The effects of relativity become notable for the ZPV corrections to the spin–spin coupling constants for compounds with lighter elements (selenium and germanium) than for the spin–spin coupling constants themselves. In the case of molecules containing heavier atoms, for instance BiH3 and PbH4, relativistic effects play a crucial role on the results and approximating ZPV corrections by the nonrelativistic results may lead to larger errors than omitting ZPV corrections altogether.

• Falck, Aleksander Tank; Lund, Bjarte Aarmo; Johansen, David; Lund, trine & Ytrehus, Kirsti (2022). The Ambivalence of Connexin43 Gap Peptides in Cardioprotection of the Isolated Heart against Ischemic Injury. International Journal of Molecular Sciences. ISSN 1661-6596. 23(17). doi: 10.3390/ijms231710197. Full text in Research Archive
• Qureishy, Thomas; Løyland, Sverre; Jørgensen, Susanne Jøntvedt; Færgestad, Eline Mosleth; Norby, Truls & Uggerud, Einar (2022). Mechanisms for sonochemical oxidation of nitrogen. Physical Chemistry, Chemical Physics - PCCP. ISSN 1463-9076. 24(25), p. 15357–15364. doi: 10.1039/d2cp01995g. Full text in Research Archive
• Tantardini, Christian; Jalolov, Faridun N. & Kvashnin, Alexander G. (2022). Crystal Structure Evolution of Fluorine under High Pressure. Journal of Physical Chemistry C. ISSN 1932-7447. 126(27), p. 11358–11364. doi: 10.1021/acs.jpcc.2c02213. Full text in Research Archive
• Cascella, Michele & Soares da Silva, Thereza Amelia (2022). Bias Amplification in Gender, Gender Identity, and Geographical Affiliation. Journal of Geophysical Research (JGR): Solid Earth. ISSN 2169-9313. doi: 10.1021/acs.jcim.2c00533. Full text in Research Archive
• Santos, Denys E. S.; Coutinho, Kaline & Soares da Silva, Thereza Amelia (2022). Surface Assessment via Grid Evaluation (SuAVE) for Every Surface Curvature and Cavity Shape. Journal of Chemical Information and Computer Sciences. ISSN 0095-2338. 62(19), p. 4690–4701. doi: 10.1021/acs.jcim.2c00673. Full text in Research Archive
• Monzel, Laurenz; Pausch, Ansgar; Peters, Laurens; Tellgren, Erik Ingemar; Helgaker, Trygve & Klopper, Wim (2022). Molecular dynamics of linear molecules in strong magnetic fields. Journal of Chemical Physics. ISSN 0021-9606. 157(5). doi: 10.1063/5.0097800. Full text in Research Archive
• Semenok, Dmitrii V.; Chen, Wuhao; Huang, Xiaoli; Zhou, Di; Kruglov, Ivan A. & Mazitov, Arslan B. [Show all 12 contributors for this article] (2022). Sr-Doped Superionic Hydrogen Glass: Synthesis and Properties of SrH<inf>22</inf>. Advanced Materials. ISSN 0935-9648. 34(27). doi: 10.1002/adma.202200924.
• Babina, Ksenia; Polyakova, Maria; Sokhova, Inna; Doroshina, Vladlena; Zaytsev, Alexandr & Nikonova, Elena E. [Show all 10 contributors for this article] (2022). Translucency and Color Stability of a Simplified Shade Nanohybrid Composite after Ultrasonic Scaling and Air-Powder Polishing. Nanomaterials. ISSN 2079-4991. 12(24). doi: 10.3390/nano12244465. Full text in Research Archive
• Karak, Pijush; Ruud, Kenneth & Chakrabarti, Swapan (2022). Spin-vibronic interaction induced reverse intersystem crossing: A case study with TXO-TPA and TXO-PhCz molecules. Journal of Chemical Physics. ISSN 0021-9606. 157(17). doi: 10.1063/5.0120068. Full text in Research Archive
• Skjelstad, Bastian; Helgaker, Trygve; Maeda, Satoshi & Balcells Badia, David (2022). Oxyl Character and Methane Hydroxylation Mechanism in Heterometallic M(O)Co3O4Cubanes (M = Cr, Mn, Fe, Mo, Tc, Ru, and Rh). ACS Catalysis. ISSN 2155-5435. 12(19), p. 12326–12335. doi: 10.1021/acscatal.2c03748. Full text in Research Archive
• Eisenstein, Odile (2022). From the Felkin-Anh Rule to the Grignard Reaction: an Almost Circular 50 Year Adventure in the World of Molecular Structures and Reaction Mechanisms with Computational Chemistry. Israel Journal of Chemistry (IJC). ISSN 0021-2148. 62. doi: 10.1002/ijch.202100138. Full text in Research Archive Show summary

  This rosarium article relates the adventure started 50 years ago of a computational chemist who was interested in molecules; what are they, what are their shape and how do they react. The story describes results, still valid today, obtained with highly simplified models of chemical reality and elementary computational methods and the gain resulting from the use of better models and more elaborate computational methods. It was necessary to select examples. In this presentation, focus is on hydride and dihydrogen complexes as well as on nucleophiles. Nucleophiles were considered as free hydrides in gas phase at the start of the rosarium while the Grignard reaction is treated with ab initio molecular mechanisms at the end of it.

• Knecht, Stefan; Repisky, Michal; Jensen, Hans Jørgen Aagaard & Saue, Trond (2022). Exact two-component Hamiltonians for relativistic quantum chemistry: Two-electron picture-change corrections made simple. Journal of Chemical Physics. ISSN 0021-9606. 157(11). doi: 10.1063/5.0095112. Full text in Research Archive
• Misenkova, Debora; Lemken, Florian; Repisky, Michal; Noga, Jozef; Malkina, Olga L. & Komorovsky, Stanislav (2022). The four-component DFT method for the calculation of the EPR g-tensor using a restricted magnetically balanced basis and London atomic orbitals. Journal of Chemical Physics. ISSN 0021-9606. 157(16). doi: 10.1063/5.0103928. Full text in Research Archive
• Eikås, Karolina Solheimslid; Beerepoot, Maarten & Ruud, Kenneth (2022). A Computational Protocol for Vibrational Circular Dichroism Spectra of Cyclic Oligopeptides. Journal of Physical Chemistry A. ISSN 1089-5639. 126(32), p. 5458–5471. doi: 10.1021/acs.jpca.2c02953. Full text in Research Archive Show summary

  Cyclic peptides are a promising class of compounds for next-generation antibiotics as they may provide new ways of limiting antibiotic resistance development. Although their cyclic structure will introduce some rigidity, their conformational space is large and they usually have multiple chiral centers that give rise to a wide range of possible stereoisomers. Chiroptical spectroscopies such as vibrational circular dichroism (VCD) are used to assign stereochemistry and discriminate enantiomers of chiral molecules, often in combination with electronic structure methods. The reliable determination of the absolute configuration of cyclic peptides will require robust computational methods than can identify all significant conformers and their relative population and reliably assign their stereochemistry from their chiroptical spectra by comparison with ab initio calculated spectra. We here present a computational protocol for the accurate calculation of the VCD spectra of a series of flexible cyclic oligopeptides. The protocol builds on the Conformer-Rotamer Ensemble Sampling Tool (CREST) developed by Grimme and co-workers ( Phys. Chem. Chem. Phys. 2020, 22, 7169−7192 and J. Chem. Theory. Comput. 2019, 15, 2847–2862) in combination with postoptimizations using B3LYP and moderately sized basis sets. Our recommended computational protocol for the computation of VCD spectra of cyclic oligopeptides consists of three steps: (1) conformational sampling with CREST and tight-binding density functional theory (xTB); (2) energy ranking based on single-point energy calculations as well as geometry optimization and VCD calculations of conformers that are within 2.5 kcal/mol of the most stable conformer using B3LYP/6-31+G*/CPCM; and (3) VCD spectra generation based on Boltzmann weighting with Gibbs free energies. Our protocol provides a feasible basis for generating VCD spectra also for larger cyclic peptides of biological/pharmaceutical interest and can thus be used to investigate promising compounds for next-generation antibiotics.

• Vendite, Alexsander; Soares da Silva, Thereza Amelia & Coutinho, Kaline (2022). The Effect of Surface Composition on the Selective Capture of Atmospheric CO<inf>2</inf>by ZIF Nanoparticles: The Case of ZIF-8. Journal of Chemical Information and Modeling. ISSN 1549-9596. doi: 10.1021/acs.jcim.2c00579. Full text in Research Archive
• Peters, Laurens; Culpitt, Tanner Phillip; Tellgren, Erik Ingemar & Helgaker, Trygve (2022). Magnetic-translational sum rule and approximate models of the molecular Berry curvature. Journal of Chemical Physics. ISSN 0021-9606. 157(13). doi: 10.1063/5.0112943. 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.
• Bunkan, Arne Joakim Coldevin; Reijrink, Nina Gwendolyn; Mikoviny, Tomas; Müller, Markus; Nielsen, Claus Jørgen & Zhu, Liang (2022). Atmospheric Chemistry of N-Methylmethanimine (CH<inf>3</inf>N=CH<inf>2</inf>): A Theoretical and Experimental Study. Journal of Physical Chemistry A. ISSN 1089-5639. 126(20), p. 3247–3264. doi: 10.1021/acs.jpca.2c01925. Full text in Research Archive
• Pemberton, Miles J.; Irons, Tom J. P.; Helgaker, Trygve & Teale, Andrew Michael (2022). Revealing the exotic structure of molecules in strong magnetic fields. Journal of Chemical Physics. ISSN 0021-9606. 156(20). doi: 10.1063/5.0092520. Full text in Research Archive
• Pizarro, Juan Diego; Schmidtke, Inga; Nova, Ainara; Fructos, Manuel R. & Pérez, Pedro J. (2022). Selective Functionalization of Arene C(sp2)-H Bonds by Gold Catalysis: The Role of Carbene Substituents. ACS Catalysis. ISSN 2155-5435. 12(12), p. 6851–6856. doi: 10.1021/acscatal.2c01713. Full text in Research Archive
• Adamowicz, Ludwik; Kvaal, Simen; Lasser, Caroline & Pedersen, Thomas Bondo (2022). Laser-induced dynamic alignment of the HD molecule without the Born-Oppenheimer approximation. Journal of Chemical Physics. ISSN 0021-9606. 157(14). doi: 10.1063/5.0101352. Full text in Research Archive Show summary

  Laser-induced molecular alignment is well understood within the framework of the Born-Oppenheimer (BO) approximation. Without the BO approximation, however, the concept of molecular structure is lost, making alignment hard to define precisely. In this work, we demonstrate the emergence of alignment from the first-ever non-BO quantum dynamics simulations, using the HD molecule exposed to ultrashort laser pulses as a few-body test case. We extract the degree of alignment from the non-BO wave function by means of an operator expressed in terms of pseudo-proton coordinates that mimics the BO-based definition of alignment. The only essential approximation, in addition to the semiclassical electric-dipole approximation for the matter-field interaction, is the choice of time-independent explicitly correlated Gaussian basis functions. We use a variational, electric-field-dependent basis-set construction procedure, which allows us to keep the basis-set dimension low whilst capturing the main effects of electric polarization on the nuclear and electronic degrees of freedom. The basis-set construction procedure is validated by comparing with virtually exact grid-based simulations for two one-dimensional model systems: laser-driven electron dynamics in a soft attractive Coulomb potential and nuclear rovibrational dynamics in a Morse potential.

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• Pedersen, Thomas Bondo (2024). Fully Coupled Electronic-Nuclear Quantum Dynamcis.
• Schrader, Simon Elias; Kristiansen, Håkon Emil; Pedersen, Thomas Bondo & Kvaal, Simen (2024). Rothe’s method for time evolution in strong laser fields with Explicitly Correlated Gaussians.
• Schrader, Simon Elias; Kristiansen, Håkon Emil; Pedersen, Thomas Bondo & Kvaal, Simen (2024). Rothe’s method for time evolution in strong laser fields with Explicitly Correlated Gaussians .
• Pedersen, Thomas Bondo (2024). Time-dependent coupled-cluster theory.
• Schrader, Simon Elias; Kristiansen, Håkon Emil; Pedersen, Thomas Bondo & Kvaal, Simen (2024). Time evolution of the Hydrogen atom in a strong laser field using Rothe's method.
• Helgaker, Trygve (2024). Molecular Bonding, Structure, and Dynamics in a Strong Magnetic Field.
• Helgaker, Trygve (2024). Kvantekjemi.
• Helgaker, Trygve (2024). High-accuracy quantum chemistry.
• Helgaker, Trygve (2024). Kvantekjemi — på liv og død.
• Pedersen, Thomas Bondo (2024). Electron Dynamics with Coupled-Cluster Theory.
• Kristiansen, Håkon Emil & Aurbakken, Einar (2024). Pseudospectral discretization of the time-dependent Schrödinger equation. arXiv.org. ISSN 2331-8422. doi: 10.48550/arXiv.2404.04109.
• Kneiding, Hannes; Nova Flores, Ainara & Balcells Badia, David (2024). Directional Multiobjective Evolution of Metal Complexes at the Billion-Scale. Show summary

  Transition metal complexes (TMCs) are important for applications in many different fields, ranging from cancer treatment to catalysis in industrial processes. The search for TMCs that exhibit optimal properties for their use in specific applications is inherently difficult due to the large size and high diversity of the chemical space to be explored. We show how methods from evolutionary learning can be employed in a database-driven approach to perform efficient, multiobjective optimization of TMCs with respect to relevant molecular properties. In particular, we illustrate how the optimization can find TMCs that occupy or are very close to the Pareto front in chemical spaces of up to 1 billion members. Furthermore, we propose an algorithm to control the aim and scope of the evolution towards specific regions of the search space, and discuss possibilities of augmenting the presented approach with neural networks.

• Pedersen, Thomas Bondo; Schrader, Simon Elias; Kristiansen, Håkon Emil & Kvaal, Simen (2024). Attosecond quantum dynamics as an optimization problem. Show summary

  The 2023 Nobel Prize for Physics was awarded to Agostini, Krausz, and L'Huillier for their seminal contributions to the development of attosecond laser pulses by means of high-harmonic generation. Attosecond laser pulses allow us to monitor electronic motion in atoms, molecules, and materials, providing insights into and potentially control the quantum dynamics that govern chemical processes. Moreover, attosecond spectroscopy gives new opportunities to study the structure and dynamics of short-lived matter-antimatter complexes, which may provide clues to fundamental research questions such as the nature of dark matter. Needless to say, simulations are crucial for understanding, interpreting, and predicting the quantum dynamics. However, accurate simulations are highly challenging since - ionization processes are almost unavoidable due to the inherently broad intensity distribution in the frequency domain - the population of numerous electronic states of neutral and potentially multiple ionized species necessitates computational models beyond the Born-Oppenheimer approximation - the ensuing coupled electronic-nuclear dynamics likely leads to bond breaking Highly adaptive computational models that do not rely on assumptions about the possible dynamics are needed to tackle these challenges. In this talk, I will present a novel approach developed at the Hylleraas Centre over the past $2$--$3$ years. It is based on recasting the time-dependent Schrödinger equation as an optimization problem with built-in wave-function error control and, thus, full adaptivity [1,2]. Using wave-function models expressed as linear combinations of Gaussians [3], it is demonstrated that high-harmonic generation processes and rovibrational dynamics can be simulated with high accuracy. [1] S. Kvaal, C. Lasser, T. B. Pedersen, and L. Adamowicz, No need for a grid: Adaptive fully-flexible gaussians for the time-dependent Schrödinger equation, arXiv:2207.00271 [2] S. E. Schrader, H. E. Kristiansen, T. B. Pedersen, and S. Kvaal, Time evolution as an optimization problem: The hydrogen atom in strong laser fields in a basis of time-dependent Gaussian wave packets, arXiv:2404.07699 \newline [3] A. P. Wozniak, L. Adamowicz, T. B. Pedersen, and S. Kvaal, Gaussians for Electronic and Rovibrational Quantum Dynamics, J. Phys. Chem. A 128, 3659-3671 (2024)

• Reine, Simen (2024). Active Learning through the Hylleraas Software Platform.
• Laestadius, Andre (2023). Some Recent Mathematical Advances in Coupled-Cluster Theory. Show summary

  In this talk, I will address mathematical developments of coupled-cluster theory based on strong monotonicity [1] and topological degree theory [2,3] as well as algebraic investigations [4]. In the single-reference coupled-cluster theory, by means of the exponential ansatz, the Schrödinger equation is reformulated into a polynomial system (system of nonlinear equations). The unknowns are the cluster amplitudes that may correspond to ground- or excited states. Strong monotonicity is limited to the description of ground states, other theoretical tools can be used to analyze excited states. Results include establishing existence and error estimates of approximate solutions and moreover highlighting some of the numerically observed behavior [5].

• Pedersen, Thomas Bondo (2023). Recent Developments in Time-Dependent Coupled-Cluster Theory.
• Pedersen, Thomas Bondo (2023). Coupled-cluster theory of electron dynamics. Show summary

  Highly accurate simulation of laser-driven electron dynamics is important for the prediction and interpretation of advanced spectroscopic experiments, including electronic response to sub-femtosecond laser pulses, which allow investigation and control of matter at the time scale of the electron. While multi-configurational methods have dominated the field for decades, recent years have witnessed increased interest in single-reference coupled-cluster methods for the simulation of electron dynamics [1]. Time-dependent coupled-cluster methods will be reviewed with emphasis on the major challenges for future developments. [1] B. S. Ofstad, E. Aurbakken, O. S. Schoyen, H. E. Kristiansen, S. Kvaal, and T. B. Pedersen, "Time-Dependent Coupled-Cluster Theory", WIREs Comput. Mol. Sci. 2023, e1666 (in press; DOI: 10.1002/wcms.1666)

• Laestadius, Andre (2023). Homotopies and Coupled-Cluster Theory.
• Schrader, Simon Elias; Kristiansen, Håkon Emil; Pedersen, Thomas Bondo & Kvaal, Simen (2023). Time evolution of the Hydrogen atom in a strong laser field using Rothe's method.
• Schrader, Simon Elias; Kristiansen, Håkon Emil; Pedersen, Thomas Bondo & Kvaal, Simen (2023). Time evolution of the Hydrogen atom in a strong laser field using Rothe's method.
• Konecny, Lukas; Kosheleva, Valeriia; Appel, Heiko; Rubio, Angel & Ruggenthaler, Michael (2023). Linear response in relativistic quantum-electrodynamical density functional theory.
• Gao, Bin (2023). Open-end Response Theory Programming.
• Schmidtke, Inga; Erken, Christina; Repo, Timo & Nova Flores, Ainara (2023). Mechanistic DFT studies on the formation of a novel Rh(I)-ethylene complex.
• Kadek, Marius (2023). Band structures and Z2 invariants of 2D transition metal dichalcogenides from fully relativistic Dirac--Kohn--Sham theory using Gaussian-type orbitals.
• Kadek, Marius (2023). Band structures of 2D transition-metal dichalcogenides films from relativistic four-component Dirac--Kohn--Sham theory using all-electron Gaussian-type orbitals.
• Schmidtke, Inga; Erken, Christina; Repo, Timo & Nova Flores, Ainara (2023). Mechanistic DFT studies of the formation of a novel Rh(I)-ethylene complex.
• Kadek, Marius (2023). First-principles modelling of 2D materials using relativistic all-electron Dirac-Kohn-Sham theory based on Gaussian-type orbitals.
• Balcells Badia, David (2023). Machine Learning the Chemistry of Transition Metals.
• Balcells Badia, David (2023). Deep Graph Learning Approaches to Chemistry.
• Balcells Badia, David (2023). Machine Learning for Metal-Organic Chemistry.
• Balcells Badia, David (2023). Exploring the Metal-Organic Chemical Space with Evolutionary and Machine Learning Approaches .
• (2023). Theoretical Relativistic All-electron Investigations of NQCCs in Solids in multiple dimensions.
• Nova Flores, Ainara (2023). Recycling CO2 will help minimising climate effects. NordForsk Rapporter. ISSN 1890-3258.
• Cascella, Michele (2023). Multiscale approaches for bio/soft matter: investigating self-assembly and dynamics of lipid and surfactants.
• Le, Vanda & Ringholm, Magnus (2023). PyOpenRSP: Analytic Molecular Response Properties for Spectroscopy.
• Moitra, Torsha; Konecny, Lukas; Kadek, Marius; Rubio, Angel & Repisky, Michal (2023). Relativistic real-time time dependent density functional theory for valence and core level attosecond transient absorption spectroscopy.
• Le, Vanda & Ringholm, Magnus (2023). PyOpenRSP, the CEO of analytic response properties.
• Do, Cuong Dat; Day, Craig S.; Odena, Carlota; Benet-Buchholz, Jordi; Xu, Liang & Foroutan-Nejad, Cina [Show all 8 contributors for this article] (2023). A Room Temperature-Stable Magnesium Electride via Ni(II) Reduction. Full text in Research Archive
• Kneiding, Hannes & Balcells Badia, David (2023). Machine Learning Quantum Properties of Transition Metal Complexes with Natural Quantum Graphs.
• Kneiding, Hannes; Nova Flores, Ainara & Balcells Badia, David (2023). Evolutionary Multiobjective Optimization for Transition Metal Complexes.
• Kneiding, Hannes; Nova Flores, Ainara & Balcells Badia, David (2023). Evolutionary Multiobjective Optimization for Transition Metal Complexes.
• Eliasson, Sondre Hilmar Hopen; de Giovanetti, Marinella; Bore, Sigbjørn Løland; Bortoli, Marco & Cascella, Michele (2023). Machine Learned Potential for Organolithium Compounds in THF. .
• Le, Vanda & Ringholm, Magnus (2023). PyOpenRSP, the CEO of analytic response properties.
• Balcells Badia, David (2023). Machine Learning the Structure and Reactivity of Transition Metal complexes.
• Helgaker, Trygve (2023). Kvantemekanikk og kjemi.
• Helgaker, Trygve (2023). Molecular dynamics and rovibrational spectra in a magnetic field.
• Helgaker, Trygve (2023). Molecular dynamics and rovibrational spectra in a magnetic field.
• Helgaker, Trygve (2023). Kvantekjemi — på liv og død.
• Helgaker, Trygve (2023). Kvantekjemi.
• Helgaker, Trygve (2023). Kvantekjemi — på liv og død.
• Helgaker, Trygve (2023). Kvantekjemi.
• Guerrero Cruz, Jose Alberto; Tilset, Mats & Castro, Abril C (2023). Molecular approach to the 195Pt NMR chemical shifts of square-planar Pt(II) complexes with diimine ancillary ligands.
• Guerrero Cruz, Jose Alberto; Tilset, Mats & Castro, Abril C (2023). Understanding Electronic Properties of Pt(II) Complexes via 195Pt NMR Chemical Shifts.
• Pedersen, Thomas Bondo (2023). Grunnforskning for fremtiden.
• Pedersen, Thomas Bondo (2023). Ny viten og utvikling fra virtuelle eksperimenter.
• Kadek, Marius (2022). Band structures of 2D transition-metal dichalcogenides films from relativistic four-component Dirac--Kohn--Sham theory using all-electron Gaussian-type orbitals.
• Kadek, Marius (2022). The journey of relativistic modeling of solids.
• Jimenez Rama, Raquel; Maya, Celia; Nova, Ainara & Nicasio, M. Carmen (2022). Mechanistic study of palladium-catalyzed C-N couplings supported by terphenyl phosphane ligands.
• Jimenez Rama, Raquel; Maya, Celia; Nova, Ainara & Nicasio, M. Carmen (2022). Mechanistic study of Pd-catalyzed C-N couplings supported by terphenyl phosphane ligands.
• Kristiansen, Håkon Emil; Ofstad, Benedicte Sverdrup; Hauge, Eirill Strand; Aurbakken, Einar; Schøyen, Øyvind Sigmundson & Kvaal, Simen [Show all 7 contributors for this article] (2022). Correction to “Linear and Nonlinear Optical Properties from TDOMP2 Theory”. Journal of Chemical Theory and Computation. ISSN 1549-9618. 18(9), p. 5755–5757. doi: 10.1021/acs.jctc.2c00830.
• Pedersen, Thomas Bondo (2022). From Electronic Dynamics to Fully Coupled Electronic-Nuclear Dynamics.
• Ringholm, Magnus & Norman, Patrick (2022). Approximate-state response theory in Liouville space.
• Helgaker, Trygve (2022). Molecular Bonding, Structure, and Dynamics in a Strong Magnetic Field.
• Lang, Lucas (2022). Leveraging Physical Knowledge in Equivariant Graph Neural Networks.
• Gahlawat, Sahil; Castro, Abril C; Norrby, Per-Ola & Hopmann, Kathrin Helen (2022). Mechanistic Insights into the Reduction of CO2 using Molecular Catalysis.
• Konecny, Lukas; Kosheleva, Valeriia; Ruggenthaler, Michael & Rubio, Angel (2022). Linear Response in Relativistic Quantum-Electrodynamical Time-Dependent Density Functional Theory.
• Konecny, Lukas; Komorovsky, Stanislav; Ruud, Kenneth & Repisky, Michal (2022). Relativistic TDDFT allows prediction and interpretation of XAS spectra near heavy metal L- and M-edges.
• Frediani, Luca (2022). DFT at the Basis Set Limit with Multiwavelets: from Benchmarks to Large Scale Systems.
• Frediani, Luca (2022). Benchmarking and validating electronic structure at the basis set limit with Multiwavelets.
• Konecny, Lukas; Komorovsky, Stanislav; Ruud, Kenneth & Repisky, Michal (2022). Relativistic TDDFT allows prediction and interpretation of XAS spectra near heavy metal L- and M-edges.
• Guerrero, Jose Alberto Cruz; Tilset, Mats & Castro, Abril C (2022). The influence of substituents and the environment on the 195Pt NMR chemical shifts of square-planar Pt complexes with ancillary ligands . Show summary

  Abstract. The modelling of NMR parameters in transition-metal complexes is challenging due to the extreme sensitivity to relativistic and solvent effects. In this work we are modeling the 195Pt NMR chemical shifts in a series of Pt(II) complexes with diimine ancillary ligands, where the goal is to explore the substituent effects of the ancillary ligands on the 195Pt chemical shifts. The analysis at the relativistic 2c-ZORA/COSMO level is used to gain further insight into the bonding and stability of these complexes.

• Balcells Badia, David (2022). Machine Learning Organometallic Chemistry.
• Cascella, Michele (2022). The Grignard reaction - solving a century old problem by molecular simulations.
• Kneiding, Hannes & Balcells Badia, David (2022). Graph Representation Learning for Transition Metal Complexes.
• Kneiding, Hannes & Balcells Badia, David (2022). Machine Learning Quantum Properties of Transition Metal Complexes from Graph Representations.
• Kvaal, Simen; Pedersen, Thomas Bondo; Lasser, Caroline & Adamowicz, Ludwik (2022). No need for a grid: Gaussians for the time-dependent Schrödinger equation.
• Kvaal, Simen; Pedersen, Thomas Bondo; Lasser, Caroline & Adamowicz, Ludwik (2022). Time evolution using linear combinations of gaussians.
• Jimenez Rama, Raquel & Nova, Ainara (2022). Synthesis and characterization of linker-based ligands for the CO2 hydrogenation to methanol.
• Steinnes, Lasse; Cascella, Michele & Hjorth-Jensen, Morten (2022). Electrostatics in Mesoscale Simulations of Biological Membranes using the Hybrid-Particle Field Approach. Universitetet i Oslo.

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