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Computational Strategies for Spectroscopy: From Small Molecules to Nano Systems. Edited by V. Barone.
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- ChemPhysChem, 2012, v. 13, n. 13, p. 3231, doi. 10.1002/cphc.201200289
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- Article
Theoretical Study of the Raman Optical Activity Spectra of 3<sub>10</sub>-Helical Polypeptides.
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- ChemPhysChem, 2011, v. 12, n. 17, p. 3291, doi. 10.1002/cphc.201100593
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- Article
Identifying Protein β-Turns with Vibrational Raman Optical Activity.
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- ChemPhysChem, 2011, v. 12, n. 6, p. 1165, doi. 10.1002/cphc.201001061
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- Article
Calculated Raman Optical Activity Signatures of Tryptophan Side Chains.
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- ChemPhysChem, 2008, v. 9, n. 15, p. 2177, doi. 10.1002/cphc.200800448
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- Article
Probing the Electronic Structure of Substituted Ferrocenes with High-Resolution XANES Spectroscopy.
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- Chemistry - A European Journal, 2012, v. 18, n. 23, p. 7021, doi. 10.1002/chem.201200649
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- Article
Understanding the Signatures of Secondary-Structure Elements in Proteins with Raman Optical Activity Spectroscopy.
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- Chemistry - A European Journal, 2009, v. 15, n. 48, p. 13491, doi. 10.1002/chem.200901840
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- Article
Einseitige Borat‐Veresterung während enzymatischer Nukleosid‐phosphorolyse: Scheinbare Gleichgewichtsverschiebungen und kinetische Auswirkungen**.
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- Angewandte Chemie, 2023, v. 135, n. 20, p. 1, doi. 10.1002/ange.202218492
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- Article
Electrocatalytic Activation of Donor–Acceptor Cyclopropanes and Cyclobutanes: An Alternative C(sp<sup>3</sup>)−C(sp<sup>3</sup>) Cleavage Mode.
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- Angewandte Chemie, 2021, v. 133, n. 29, p. 16064, doi. 10.1002/ange.202101477
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- Article
Position 123 of halohydrin dehalogenase HheG plays an important role in stability, activity, and enantioselectivity.
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- Scientific Reports, 2019, v. 9, n. 1, p. 1, doi. 10.1038/s41598-019-41498-2
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- Article
Efficient Calculation of Anharmonic Vibrational Spectra of Large Molecules with Localized Modes.
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- ChemPhysChem, 2014, v. 15, n. 15, p. 3365, doi. 10.1002/cphc.201402251
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- Article
Subsystem density‐functional theory (update).
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- WIREs: Computational Molecular Science, 2024, v. 14, n. 1, p. 1, doi. 10.1002/wcms.1700
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- Article
Subsystem density-functional theory.
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- WIREs: Computational Molecular Science, 2014, v. 4, n. 4, p. 325, doi. 10.1002/wcms.1175
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- Article
Biased Borate Esterification during Nucleoside Phosphorylase‐Catalyzed Reactions: Apparent Equilibrium Shifts and Kinetic Implications**.
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- Angewandte Chemie International Edition, 2023, v. 62, n. 20, p. 1, doi. 10.1002/anie.202218492
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- Article
Electrocatalytic Activation of Donor–Acceptor Cyclopropanes and Cyclobutanes: An Alternative C(sp<sup>3</sup>)−C(sp<sup>3</sup>) Cleavage Mode.
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- Angewandte Chemie International Edition, 2021, v. 60, n. 29, p. 15928, doi. 10.1002/anie.202101477
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- Article
Forschen will gelernt sein.
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- Nachrichten aus der Chemie, 2020, v. 68, n. 7/8, p. 24, doi. 10.1002/nadc.20204099106
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- Article
Theoretische Röntgenspektroskopie.
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- Nachrichten aus der Chemie, 2016, v. 64, n. 3, p. 325, doi. 10.1002/nadc.20164047448
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- Article
Chemie.
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- Nachrichten aus der Chemie, 2015, v. 63, n. 3, p. 222, doi. 10.1002/nadc.201590087
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- Article
Frozen‐density embedding‐based many‐body expansions.
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- International Journal of Quantum Chemistry, 2020, v. 120, n. 21, p. 1, doi. 10.1002/qua.26228
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- Article
Uncertainty quantification in theoretical spectroscopy: The structural sensitivity of X-ray emission spectra.
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- International Journal of Quantum Chemistry, 2018, v. 118, n. 2, p. n/a, doi. 10.1002/qua.25458
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- Article
Spin in density-functional theory.
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- International Journal of Quantum Chemistry, 2012, v. 112, n. 23, p. 3661, doi. 10.1002/qua.24309
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- Article
Analytical gradients for subsystem density functional theory within the slater-function-based amsterdam density functional program.
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- Journal of Computational Chemistry, 2017, v. 38, n. 4, p. 238, doi. 10.1002/jcc.24670
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- Article
A simple and consistent quantum-chemical fragmentation scheme for proteins that includes two-body contributions.
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- Journal of Computational Chemistry, 2023, v. 44, n. 18, p. 1634, doi. 10.1002/jcc.27114
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- Article
Nucleoside Phosphorylases make N7-xanthosine.
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- Nature Communications, 2024, v. 15, n. 1, p. 1, doi. 10.1038/s41467-024-47287-4
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M OV IP AC: Vibrational spectroscopy with a robust meta-program for massively parallel standard and inverse calculations.
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- Journal of Computational Chemistry, 2012, v. 33, n. 27, p. 2186, doi. 10.1002/jcc.23036
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PyADF - A scripting framework for multiscale quantum chemistry.
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- Journal of Computational Chemistry, 2011, v. 32, n. 10, p. 2328, doi. 10.1002/jcc.21810
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- Article
A flexible implementation of frozen-density embedding for use in multilevel simulations.
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- Journal of Computational Chemistry, 2008, v. 29, n. 6, p. 1011, doi. 10.1002/jcc.20861
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- Article