Quantum-Chemical Electron Densities of Proteins and of Selected Protein Sites from Subsystem Density Functional Theory von Kiewisch, Karin, Jacob, Christoph R, Visscher, Lucas

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Intensity Tracking for Vibrational Spectra of Large Molecules von Kiewisch, Karin, Luber, Sandra, Neugebauer, Johannes, Reiher, Markus

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Selective calculation of high-intensity vibrations in molecular resonance Raman spectra von Kiewisch, Karin, Neugebauer, Johannes, Reiher, Markus

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Topological analysis of electron densities from Kohn-Sham and subsystem density functional theory von Kiewisch, Karin, Eickerling, Georg, Reiher, Markus, Neugebauer, Johannes

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MOVIPAC: Vibrational spectroscopy with a robust meta-program for massively parallel standard and inverse calculations von Weymuth, Thomas, Haag, Moritz P., Kiewisch, Karin, Luber, Sandra, Schenk, Stephan, Jacob, Christoph R., Herrmann, Carmen, Neugebauer, Johannes, Reiher, Markus

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PyADF - A scripting framework for multiscale quantum chemistry von Jacob, Christoph R., Beyhan, S. Maya, Bulo, Rosa E., Gomes, André Severo Pereira, Götz, Andreas W., Kiewisch, Karin, Sikkema, Jetze, Visscher, Lucas

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Analysis of electron density distributions from subsystem density functional theory applied to coordination bonds von Fux, Samuel, Kiewisch, Karin, Jacob, Christoph R., Neugebauer, Johannes, Reiher, Markus

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A comparison between QM/MM and QM/QM based fitting of condensed-phase atomic polarizabilities von Vosmeer, C. Ruben, Kiewisch, Karin, Keijzer, Karlijn, Visscher, Lucas, Geerke, Daan P

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M O V I P AC : Vibrational spectroscopy with a robust meta‐program for massively parallel standard and inverse calculations von Weymuth, Thomas, Haag, Moritz P., Kiewisch, Karin, Luber, Sandra, Schenk, Stephan, Jacob, Christoph R., Herrmann, Carmen, Neugebauer, Johannes, Reiher, Markus

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M(O)V(I)P(AC): vibrational spectroscopy with a robust meta-program for massively parallel standard and inverse calculations von Weymuth, Thomas, Haag, Moritz P, Kiewisch, Karin, Luber, Sandra, Schenk, Stephan, Jacob, Christoph R, Herrmann, Carmen, Neugebauer, Johannes, Reiher, Markus

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