Found: 19
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Optimal clustering for quantum refinement of biomolecular structures: Q|R#4.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 10, p. 1, doi. 10.1007/s00214-023-03046-0
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- Article
Real‐space quantum‐based refinement for cryo‐EM: Q|R#3.
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- Acta Crystallographica: Section D, Structural Biology, 2020, v. 76, n. 12, p. 1184, doi. 10.1107/S2059798320013194
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- Article
Including crystallographic symmetry in quantum‐based refinement: Q|R#2.
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- Acta Crystallographica: Section D, Structural Biology, 2020, v. 76, n. 1, p. 41, doi. 10.1107/S2059798319015122
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- Article
Yoink: An interaction‐based partitioning API.
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- Journal of Computational Chemistry, 2018, v. 39, n. 13, p. 799, doi. 10.1002/jcc.25146
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- Article
Solving the scalability issue in quantum-based refinement: Q|R#1.
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- Acta Crystallographica: Section D, Structural Biology, 2017, v. 73, n. 12, p. 1020, doi. 10.1107/S2059798317016746
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- Article
Neural-Symbolic Machine Learning for Retrosynthesis and Reaction Prediction.
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- Chemistry - A European Journal, 2017, v. 23, n. 25, p. 5966, doi. 10.1002/chem.201605499
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- Article
Modelling Chemical Reasoning to Predict and Invent Reactions.
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- Chemistry - A European Journal, 2017, v. 23, n. 25, p. 6118, doi. 10.1002/chem.201604556
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- Article
Toward more efficient density-based adaptive QM/MM methods.
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- International Journal of Quantum Chemistry, 2017, v. 117, n. 6, p. n/a, doi. 10.1002/qua.25336
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- Article
Q| R: quantum-based refinement.
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- Acta Crystallographica: Section D, Structural Biology, 2017, v. 73, n. 1, p. 45, doi. 10.1107/S2059798316019847
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- Article
Adaptive quantum mechanics/molecular mechanics methods.
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- WIREs: Computational Molecular Science, 2016, v. 6, n. 4, p. 369, doi. 10.1002/wcms.1255
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- Article
Sequence-Dependent Duplex Stabilization upon Formation of a Metal-Mediated Base Pair.
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- Chemistry - A European Journal, 2016, v. 22, n. 1, p. 295, doi. 10.1002/chem.201503405
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- Article
A Density-Based Adaptive Quantum Mechanical/Molecular Mechanical Method.
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- ChemPhysChem, 2014, v. 15, n. 15, p. 3218, doi. 10.1002/cphc.201402105
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- Article
Peptide-Based Carbohydrate Receptors.
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- Chemistry - A European Journal, 2014, v. 20, n. 10, p. 2770, doi. 10.1002/chem.201303777
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- Article
JACOB: An enterprise framework for computational chemistry.
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- Journal of Computational Chemistry, 2013, v. 34, n. 16, p. 1420, doi. 10.1002/jcc.23272
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- Article
Revealing noncovalent interactions in quantum crystallography: Taurine revisited.
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- Journal of Computational Chemistry, 2013, v. 34, n. 6, p. 466, doi. 10.1002/jcc.23155
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- Article
Vibrational corrections to geometries of transition metal complexes from density functional theory.
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- Journal of Computational Chemistry, 2007, v. 28, n. 9, p. 1531, doi. 10.1002/jcc.20678
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- Article
Cover Picture: <sup>51</sup>V NMR Chemical Shifts Calculated from QM/MM Models of Vanadium Chloroperoxidase (Chem. Eur. J. 17/2007).
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- Chemistry - A European Journal, 2007, v. 13, n. 17, p. 4685, doi. 10.1002/chem.200790058
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- Article
<sup>51</sup>V NMR Chemical Shifts Calculated from QM/MM Models of Vanadium Chloroperoxidase.
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- Chemistry - A European Journal, 2007, v. 13, n. 17, p. 4723, doi. 10.1002/chem.200700295
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- Article
Hybrid density functional theory for π-stacking interactions: Application to benzenes, pyridines, and DNA bases.
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- Journal of Computational Chemistry, 2006, v. 27, n. 4, p. 491, doi. 10.1002/jcc.20363
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- Article