Unusually Large Effects of Charge‐assisted C−H⋅⋅⋅F Hydrogen Bonds to Anionic Fluorine in Organic Solvents: Computational Study of 19F NMR Shifts versus Thermochemistry von Kaupp, Martin, Schattenberg, Caspar J., Müller, Robert, Reimann, Marc

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Nuclear Spin–Spin Couplings: Efficient Evaluation of Exact Exchange and Extension to Local Hybrid Functionals von Mack, Fabian, Schattenberg, Caspar J, Kaupp, Martin, Weigend, Florian

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Lessons from the Spin-Polarization/Spin-Contamination Dilemma of Transition-Metal Hyperfine Couplings for the Construction of Exchange-Correlation Functionals von Schattenberg, Caspar J, Maier, Toni M, Kaupp, Martin

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Toward the Next Generation of Density Functionals: Escaping the Zero-Sum Game by Using the Exact-Exchange Energy Density von Kaupp, Martin, Wodyński, Artur, Arbuznikov, Alexei V., Fürst, Susanne, Schattenberg, Caspar J.

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Revisiting Gauge-Independent Kinetic Energy Densities in Meta-GGAs and Local Hybrid Calculations of Magnetizabilities von Schattenberg, Caspar J., Wodyński, Artur, Åström, Hugo, Sundholm, Dage, Kaupp, Martin, Lehtola, Susi

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Unusually Large Effects of Charge-assisted C-H⋅⋅⋅F Hydrogen Bonds to Anionic Fluorine in Organic Solvents: Computational Study of 19 F NMR Shifts versus Thermochemistry von Kaupp, Martin, Schattenberg, Caspar J, Müller, Robert, Reimann, Marc

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Revisiting Gauge-Independent Kinetic Energy Densities in Meta-GGAs and Local Hybrid Calculations of Magnetizabilities von Schattenberg, Caspar J, Wodyński, Artur, Åström, Hugo, Sundholm, Dage, Kaupp, Martin, Lehtola, Susi

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Impact of dispersion correction in DFT-enhanced anisotropic NMR for stereochemical elucidation of flexible marine natural products von Chi, Lu-Ping, Li, Xiaolu, Ketzel, Anton F., Navarro-Vázquez, Armando, Schattenberg, Caspar J., Li, Xiao-Ming, Li, Xin, Sun, Han, Wang, Bin-Gui

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Improved Access to Organo‐Soluble Di‐ and Tetrafluoridochlorate(I)/(III) Salts von Pröhm, P., Schmid, J. R., Sonnenberg, K., Voßnacker, P., Steinhauer, S., Schattenberg, C. J., Müller, R., Kaupp, M., Riedel, S.

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Deuteration as a General Strategy to Enhance Azobenzene‐Based Photopharmacology von Roßmann, Kilian, Gonzalez‐Hernandez, Alberto J., Bhuyan, Rahul, Schattenberg, Caspar, Sun, Han, Börjesson, Karl, Levitz, Joshua, Broichhagen, Johannes

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A Computational Modeling Approach Predicts Interaction of the Antifungal Protein AFP from Aspergillus giganteus with Fungal Membranes via Its γ-Core Motif von Utesch, Tillmann, de Miguel Catalina, Alejandra, Schattenberg, Caspar, Paege, Norman, Schmieder, Peter, Krause, Eberhard, Miao, Yinglong, McCammon, J Andrew, Meyer, Vera, Jung, Sascha, Mroginski, Maria Andrea

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Deuteration as a General Strategy to Enhance Azobenzene‐Based Photopharmacology von Roßmann, Kilian, Gonzalez‐Hernandez, Alberto J., Bhuyan, Rahul, Schattenberg, Caspar, Sun, Han, Börjesson, Karl, Levitz, Joshua, Broichhagen, Johannes

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A Computational Modeling Approach Predicts Interaction of the Antifungal Protein AFP from italic toggle="yes">Aspergillus giganteus /italic> with Fungal Membranes via Its γ-Core Mo... von Tillmann Utesch, Alejandra de Miguel Catalina, Caspar Schattenberg, Norman Paege, Peter Schmieder, Eberhard Krause, Yinglong Miao, J. Andrew McCammon, Vera Meyer, Sascha Jung, Maria Andrea Mroginski

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