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Investigation of the Hydroxylation Mechanism of Noncoupled Copper Oxygenases by Ab Initio Molecular Dynamics Simulations.
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- Chemistry - A European Journal, 2013, v. 19, n. 51, p. 17328, doi. 10.1002/chem.201301000
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- Article
Directional Control and Supramolecular Protection Allowing the Chemo- and Regioselective Transformation of a Triamine.
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- Chemistry - A European Journal, 2009, v. 15, n. 44, p. 11912, doi. 10.1002/chem.200901020
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- Article
Molecular Simulations with in-deMon2k QM/MM, a Tutorial-Review †.
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- Molecules, 2019, v. 24, n. 9, p. 1653, doi. 10.3390/molecules24091653
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- Article
QM/MM Calculations with deMon2k.
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- Molecules, 2015, v. 20, n. 3, p. 4780, doi. 10.3390/molecules20034780
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- Article
Following the density evolution using real time density functional theory and density based indexes: Application to model push–pull molecules.
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- Journal of Computational Chemistry, 2022, v. 43, n. 22, p. 1464, doi. 10.1002/jcc.26932
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- Article
On the Role of Charge Transfer in Many‐Body Non‐Covalent Interactions.
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- ChemPhysChem, 2023, v. 24, n. 18, p. 1, doi. 10.1002/cphc.202300329
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- Article
Theoretical modelling of tripodal CuN<sub>3</sub> and CuN<sub>4</sub> cuprous complexes interacting with O<sub>2</sub>, CO or CH<sub>3</sub>CN.
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- Journal of Biological Inorganic Chemistry (JBIC), 2006, v. 11, n. 5, p. 593, doi. 10.1007/s00775-006-0107-8
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- Article
Theoretical estimation of redox potential of biological quinone cofactors.
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- Journal of Computational Chemistry, 2017, v. 38, n. 18, p. 1612, doi. 10.1002/jcc.24802
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Theoretical Exploration of the Oxidative Properties of a [(tren<sup>Me1</sup>)CuO<sub>2</sub>]<sup>+</sup> Adduct Relevant to Copper Monooxygenase Enzymes: Insights into Competitive Dehydrogenation versus Hydroxylation Reaction Pathways.
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- Chemistry - A European Journal, 2008, v. 14, n. 21, p. 6465, doi. 10.1002/chem.200701595
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- Article
First-Principles Molecular Dynamics Evaluation of Thermal Effects on the NMR <sup>1</sup> J<sub>Li,C</sub> Spin-Spin Coupling.
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- Chemistry - A European Journal, 2007, v. 13, n. 12, p. 3459, doi. 10.1002/chem.200601108
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- Article
Current status of deMon2k for the investigation of the early stages of matter irradiation by time-dependent DFT approaches.
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- European Physical Journal: Special Topics, 2023, v. 232, n. 13, p. 2167, doi. 10.1140/epjs/s11734-023-00905-6
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The QM-MM interface for CHARMM-deMon.
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- Journal of Computational Chemistry, 2010, v. 31, n. 5, p. 1015, doi. 10.1002/jcc.21387
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Reliability and performances of real-time time-dependent auxiliary density functional theory.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 9, p. 1, doi. 10.1007/s00214-021-02819-9
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Femtosecond responses of hydrated DNA irradiated by ionizing rays focus on the sugar-phosphate part.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 7, p. 1, doi. 10.1007/s00214-021-02778-1
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Investigation of the molecular mechanisms of electronic decoherence within a quinone cofactor.
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- Canadian Journal of Chemistry, 2013, v. 91, n. 7, p. 628, doi. 10.1139/cjc-2012-0529
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On the accuracy of population analyses based on fitted densities.
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- Journal of Molecular Modeling, 2017, v. 23, n. 4, p. 1, doi. 10.1007/s00894-017-3264-5
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- Article