213 results on '"Kruse, Holger"'
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2. Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational chemistry programs
3. The challenging equilibrium structure of HSSH: Another success of the rotational spectroscopy / quantum chemistry synergism
4. 2,6-diaminopurine promotes repair of DNA lesions under prebiotic conditions
5. Structural and dynamic effects of pseudouridine modifications on non-canonical interactions in RNA
6. Multiscale Modeling of Phosphate···π Contacts in RNA U-Turns Exposes Differences between Quantum-Chemical and AMBER Force Field Descriptions
7. Optimal clustering for quantum refinement of biomolecular structures: Q|R#4
8. Multiscale modelling of phosphate…π contacts in RNA U-turns reveals AMBER force-field deficiencies
9. Surprisingly broad applicability of the cc-pVnZ-F12 basis set for ground and excited states.
10. Psi4 1.4: Open-source software for high-throughput quantum chemistry.
11. Q | R: QUANTUM-BASED REFINEMENT OF BIOMACROMOLECULES
12. Structural and dynamic effects of pseudouridine modifications on non-canonical interactions in RNA
13. Model-Based Investigation of the Dynamic Behaviour of Railway Ballast
14. Short-Range Imbalances in the AMBER Lennard-Jones Potential for (Deoxy)Ribose···Nucleobase Lone-Pair···π Contacts in Nucleic Acids
15. Structural and dynamic effects of pseudouridine modifications on noncanonical interactions in RNA
16. Phosphorothioate Substitutions in RNA Structure Studied by Molecular Dynamics Simulations, QM/MM Calculations, and NMR Experiments
17. Open book accounting als Instrument im Rahmen von Supply Chains – Begriff und praktische Relevanz
18. Sequential electron transfer governs the UV-induced self-repair of DNA photolesions† †Electronic supplementary information (ESI) available: Computational details of the MD simulations, results of calculations performed for the GA-syn conformer, diabatic couplings and Cartesian coordinates of the stationary points. See DOI: 10.1039/c8sc00024g
19. UUCG RNA Tetraloop as a Formidable Force-Field Challenge for MD Simulations
20. Real-space quantum-based refinement for cryo-EM: Q|R#3
21. Phosphorothioate Substitutions in RNA Structure Studied by Molecular Dynamics Simulations, QM/MM Calculations and NMR Experiments
22. Theoretical Electronic Circular Dichroism Spectroscopy of Large Organic and Supramolecular Systems
23. Short but Weak: The Z‐DNA Lone‐Pair⋅⋅⋅π Conundrum Challenges Standard Carbon Van der Waals Radii
24. Psi41.4: Open-source software for high-throughput quantum chemistry
25. Psi4 1.4: Open-Source Software for High-Throughput Quantum Chemistry
26. Including crystallographic symmetry in quantum-based refinement: Q|R#2
27. Including Crystallographic Symmetry in Quantum-based Refinement: Q|R#2
28. E. Gonzalez, Un Prince en son Hôtel. Les serviteurs des ducs d'Orléans au XVe siècle, 2004
29. R. Ambühl, Le séjour du futur Louis XI dans les pays de Philippe le Bon (1456–1461), 2002
30. M.-T. Caron, Les vœux du Faisan, noblesse en fête, esprit de croisade. Le manuscrit français 11594 de la Bibliothèque nationale de France, 2003
31. Der burgundische Hof als soziales Netz
32. Marie-Thérèse Caron, Noblesse et pouvoir royal en France. XIIIe–XVIe siècle: de Saint-Louis à François 1er, 1994
33. Chronique du Religieux de Saint-Denys, contenant le règne de Charles VI, de 1380 à 1422, publiée en latin pour la première fois et traduite par M. L. Bellaguet, 6 Bde., 1839–1852, Nachdruck in drei Bänden, 1994
34. Holger Kruse, Hof, Amt und Gagen. Die täglichen Gagenlisten des burgundischen Hofes (1430–1467) und der erste Hofstaat Karls des Kühnen (1456), 1996
35. Henri Dubois (Hrs g.), Louis XI. – Lettres choisies, 1996
36. Werner Paravicini (Hrsg.), Der Briefwechsel Karls des Kühnen (1433–1477). Inventar, 1995
37. Philippe Contamine, De Jeanne d'Arc aux guerres d'Italie. Figures, images et problèmes du XVe siècle, 1994
38. 1495: Württemberg wird Herzogtum. Dokumente aus dem Hauptstaatsarchiv Stuttgart zu einem epochalen Ereignis, bearbeitet von Stephan Molitor, 1995
39. Gerhard Faix, Eberhard im Bart. Der erste Herzog von Württemberg, 1990
40. Bernard Guenée, L'Occident aux XIVe et XVe siècles. Les États, 1991
41. Guerrier – Chevalier – Noble. La basse noblesse rhénane au moyen âge, développement et activités. Catalogue d'une exposition itinérante élaboré par Volker Rödel, 1993
42. Wilhelm Baum, Sigmund der Münzreiche. Zur Geschichte Tirols und der habsburgischen Länder im Spätmittelalter, 1987
43. An intricate balance of hydrogen bonding, ion atmosphere and dynamics facilitates a seamless uracil to cytosine substitution in the U-turn of the neomycin-sensing riboswitch
44. Revisiting the Potential Energy Surface of the Stacked Cytosine Dimer: FNO-CCSD(T) Interaction Energies, SAPT Decompositions, and Benchmarking
45. Exploring Nature and Predicting Strength of Hydrogen Bonds: A Correlation Analysis Between Atoms‐in‐Molecules Descriptors, Binding Energies, and Energy Components of Symmetry‐Adapted Perturbation Theory
46. Comment on “Evaluating Unexpectedly Short Non-covalent Distances in X-ray Crystal Structures of Proteins with Electronic Structure Analysis”
47. Interactions between cyclic nucleotides and common cations: an ab initio molecular dynamics study
48. Investigations of Stacked DNA Base-Pair Steps: Highly Accurate Stacking Interaction Energies, Energy Decomposition, and Many-Body Stacking Effects
49. QM/MM Calculations on Protein–RNA Complexes: Understanding Limitations of Classical MD Simulations and Search for Reliable Cost-Effective QM Methods
50. An intricate balance of hydrogen bonding, ion atmosphere and dynamics facilitates a seamless uracil to cytosine substitution in the U-turn of the neomycin-sensing riboswitch
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