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X-ray Absorption Spectroscopic, Crystallographic, Theoretical (DFT) and Chemical Evidence for a Chalcogen-Chalcogen Two-Center/Three-Electron Half Bond in an Unprecedented 'Subselenide' Se<sub>2</sub><sup>3−</sup> Ligand.
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- Chemistry - A European Journal, 2012, v. 18, n. 30, p. 9179, doi. 10.1002/chem.201201291
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- Article
Cover Feature: Effects of Microhydration on the Mechanisms of Hydrolysis and Cl<sup>−</sup> Substitution in Reactions of N<sub>2</sub>O<sub>5</sub> and Seawater (ChemPhysChem 5/2023).
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- ChemPhysChem, 2023, v. 24, n. 5, p. 1, doi. 10.1002/cphc.202300085
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Effects of Microhydration on the Mechanisms of Hydrolysis and Cl<sup>−</sup> Substitution in Reactions of N<sub>2</sub>O<sub>5</sub> and Seawater.
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- ChemPhysChem, 2023, v. 24, n. 5, p. 1, doi. 10.1002/cphc.202200819
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- Article
DFT Calculations for Mössbauer Properties on Dinuclear Center Models of the Resting Oxidized Cytochrome c Oxidase.
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- ChemPhysChem, 2022, v. 23, n. 7, p. 1, doi. 10.1002/cphc.202100831
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- Article
Van der Waals effects on structure and optical properties in organic photovoltaics.
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- International Journal of Quantum Chemistry, 2019, v. 119, n. 14, p. N.PAG, doi. 10.1002/qua.25883
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- Article
Molecular mechanics models for the image charge, a comment on 'including image charge effects in the molecular dynamics simulations of molecules on metal surfaces'.
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- Journal of Computational Chemistry, 2017, v. 38, n. 24, p. 2127, doi. 10.1002/jcc.24861
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Combined quantum-mechanical molecular mechanics calculations with NWChem and AMBER: Excited state properties of green fluorescent protein chromophore analogue in aqueous solution.
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- Journal of Computational Chemistry, 2017, v. 38, n. 18, p. 1631, doi. 10.1002/jcc.24804
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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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Relativistic (SR-ZORA) quantum theory of atoms in molecules properties.
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- Journal of Computational Chemistry, 2017, v. 38, n. 2, p. 81, doi. 10.1002/jcc.24520
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The adaptive buffered force QM/MM method in the CP2K and AMBER software packages.
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- Journal of Computational Chemistry, 2015, v. 36, n. 9, p. 633, doi. 10.1002/jcc.23839
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An extensible interface for QM/MM molecular dynamics simulations with AMBER.
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- Journal of Computational Chemistry, 2014, v. 35, n. 2, p. 95, doi. 10.1002/jcc.23444
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- Article
A Quantum Chemical Study of Racemization Pathways in Substituted Chrysene Derivatives.
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- Chemistry - A European Journal, 2003, v. 9, n. 7, p. 1610, doi. 10.1002/chem.200390185
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- Article
Uptake of N<sub>2</sub>O<sub>5</sub> by aqueous aerosol unveiled using chemically accurate many-body potentials.
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- Nature Communications, 2022, v. 13, n. 1, p. 1, doi. 10.1038/s41467-022-28697-8
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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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Optimization of auxiliary basis sets for the LEDO expansion and a projection technique for LEDO–DFT.
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- Journal of Computational Chemistry, 2005, v. 26, n. 12, p. 1242, doi. 10.1002/jcc.20260
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- Article
Molecular QTAIM Topology Is Sensitive to Relativistic Corrections.
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- Chemistry - A European Journal, 2019, v. 25, n. 10, p. 2538, doi. 10.1002/chem.201804464
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- Article
Alternative Synthesis, Density Functional Calculations and Proton Reactivity Study of a Trinuclear [NiFe] Hydrogenase Model Compound.
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- European Journal of Inorganic Chemistry, 2007, v. 2007, n. 21, p. 3385
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- Article