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Carbon Atoms Speaking Out: How the Geometric Sensitivity of <sup>13</sup>C Chemical Shifts Leads to Understanding the Colour Tuning of Phycocyanobilin in Cph1 and AnPixJ

artículo científico publicado en 2020

Chiral Crystal Packing Induces Enhancement of Vibrational Circular Dichroism

scientific article published on 30 July 2018

Cluster Formation of Polyphilic Molecules Solvated in a DPPC Bilayer

scientific article published on 06 October 2017

Dissolving Cellulose in 1,2,3-Triazolium- and Imidazolium-Based Ionic Liquids with Aromatic Anions

artículo científico publicado en 2020

Dynamical matrix propagator scheme for large-scale proton dynamics simulations

scientific article published on 01 March 2020

Effect of anion reorientation on proton mobility in the solid acids family CsHyXO4 (X = S, P, Se, y = 1, 2) from ab initio molecular dynamics simulations

artículo científico publicado en 2020

Exploring non-equilibrium molecular dynamics of mobile protons in the solid acid CsH2PO4 at the micrometer and microsecond scale

artículo científico publicado en 2020

From flat to tilted: gradual interfaces in organic thin film growth

artículo científico publicado en 2020

Improved Quantum Chemical NMR Chemical Shift Prediction of Metabolites in Aqueous Solution toward the Validation of Unknowns.

artículo científico publicado en 2017

Molecular Mechanism of Overhauser Dynamic Nuclear Polarization in Insulating Solids.

artículo científico publicado en 2017

Optimized effective potentials to increase the accuracy of approximate proton transfer energy calculations in the excited state

scientific article published on 01 February 2020

Perturbation of the F19-L34 Contact in Amyloid β (1-40) Fibrils Induces Only Local Structural Changes but Abolishes Cytotoxicity

artículo científico publicado en 2017

Polyphilic Interactions as Structural Driving Force Investigated by Molecular Dynamics Simulation (Project 7)

artículo científico publicado en 2017

Salt Bridge in Aqueous Solution: Strong Structural Motifs but Weak Enthalpic Effect

artículo científico publicado en 2018

Simulating structure and dynamics in small droplets of 1-ethyl-3-methylimidazolium acetate

article

Symmetry and dynamics of FHF- anion in vacuum, in CD2Cl2 and in CCl4. Ab initio MD study of fluctuating solvent-solute hydrogen and halogen bonds.

artículo científico publicado en 2017

Tunneling of coupled methyl quantum rotors in 4-methylpyridine: Single rotor potential versus coupling interaction

artículo científico publicado en 2017

ab-Initio Study of Hydrogen Bond Networks in 1,2,3-Triazole Phases

artículo científico publicado en 2020

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