Recent Advances in Wave Function-Based Methods of Molecular-Property Calculations von Helgaker, Trygve, Coriani, Sonia, Jørgensen, Poul, Kristensen, Kasper, Olsen, Jeppe, Ruud, Kenneth

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ReSpect: Relativistic spectroscopy DFT program package von Repisky, Michal, Komorovsky, Stanislav, Kadek, Marius, Konecny, Lukas, Ekström, Ulf, Malkin, Elena, Kaupp, Martin, Ruud, Kenneth, Malkina, Olga L., Malkin, Vladimir G.

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Structure, solvent, and relativistic effects on the NMR chemical shifts in square-planar transition-metal complexes: assessment of DFT approaches von Vícha, Jan, Novotný, Jan, Straka, Michal, Repisky, Michal, Ruud, Kenneth, Komorovsky, Stanislav, Marek, Radek

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Pyrrolo[3,2-b]pyrroles-From Unprecedented Solvatofluorochromism to Two-Photon Absorption von Friese, Daniel H., Mikhaylov, Alexander, Krzeszewski, Maciej, Poronik, Yevgen M., Rebane, Aleksander, Ruud, Kenneth, Gryko, Daniel T.

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Excitation Energies in Solution: The Fully Polarizable QM/MM/PCM Method von Steindal, Arnfinn Hykkerud, Ruud, Kenneth, Frediani, Luca, Aidas, Kęstutis, Kongsted, Jacob

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Excitation Energies from Real-Time Propagation of the Four-Component Dirac–Kohn–Sham Equation von Repisky, Michal, Konecny, Lukas, Kadek, Marius, Komorovsky, Stanislav, Malkin, Olga L, Malkin, Vladimir G, Ruud, Kenneth

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Mercury Methylation by Cobalt Corrinoids: Relativistic Effects Dictate the Reaction Mechanism von Demissie, Taye B., Garabato, Brady D., Ruud, Kenneth, Kozlowski, Pawel M.

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Arbitrary-Order Density Functional Response Theory from Automatic Differentiation von Ekström, Ulf, Visscher, Lucas, Bast, Radovan, Thorvaldsen, Andreas J., Ruud, Kenneth

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Transferability of Various Molecular Property Tensors in Vibrational Spectroscopy von Yamamoto, Shigeki, Li, Xiaojun, Ruud, Kenneth, Bouř, Petr

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Large two-photon absorption cross section : molecular tweezer as a new promising class of compounds for nonlinear optics von CHAKRABARTI, Swapan, RUUD, Kenneth

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Ab Initio Methods for the Calculation of NMR Shielding and Indirect Spin−Spin Coupling Constants von Helgaker, Trygve, Jaszuński, Michał, Ruud, Kenneth

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Explicit versus Implicit Solvent Modeling of Raman Optical Activity Spectra von Hopmann, Kathrin H, Ruud, Kenneth, Pecul, Magdalena, Kudelski, Andrzej, Dračínský, Martin, Bouř, Petr

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A combined quantum mechanics/molecular mechanics study of the one- and two-photon absorption in the green fluorescent protein von Steindal, Arnfinn Hykkerud, Olsen, Jgvan Magnus Haugaard, Ruud, Kenneth, Frediani, Luca, Kongsted, Jacob

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Intermolecular Interaction-Controlled Tuning of the Two-Photon Absorption of Fullerene Bound in a Buckycatcher von Chakrabarti, Swapan, Ruud, Kenneth

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Intermolecular charge transfer enhances two-photon absorption in yellow fluorescent protein von Beerepoot, Maarten T P, Friese, Daniel H, Ruud, Kenneth

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The Importance of Molecular Vibrations: The Sign Change of the Optical Rotation of Methyloxirane von Ruud, Kenneth, Zanasi, Riccardo

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Optical rotation studied by density-functional and coupled-cluster methods von Ruud, Kenneth, Helgaker, Trygve

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A Combined Atomic Force Microscopy and Computational Approach for the Structural Elucidation of Breitfussin A and B: Highly Modified Halogenated Dipeptides from Thuiaria breitfussi von Hanssen, Kine Ø., Schuler, Bruno, Williams, Antony J., Demissie, Taye B., Hansen, Espen, Andersen, Jeanette H., Svenson, Johan, Blinov, Kirill, Repisky, Michal, Mohn, Fabian, Meyer, Gerhard, Svendsen, John-Sigurd, Ruud, Kenneth, Elyashberg, Mikhail, Gross, Leo, Jaspars, Marcel, Isaksson, Johan

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Theoretical approaches to the calculation of Raman optical activity spectra von Ruud, Kenneth, Thorvaldsen, Andreas J.

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An analytical derivative procedure for the calculation of vibrational Raman optical activity spectra von Liégeois, Vincent, Ruud, Kenneth, Champagne, Benoît

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