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An effective partial charge model for bulk and surface properties of cubic ZrO2, Y2O3 and yttrium-stabilised zirconia

scientific article published on 13 November 2019

Cu2+ in liquid ammonia-The impact of solvent flexibility and electron correlation in ab initio quantum mechanical charge field molecular dynamics

scientific article published on 31 July 2020

Guanidinium in aqueous solution studied by quantum mechanical charge field-molecular dynamics (QMCF-MD) ⬇️

artículo científico publicado el 5 de abril de 2012

Hydration of highly charged ions ⬇️

artículo científico publicado el 1 de agosto de 2011

Hydrogen bond formation of formamide and N-methylformamide in aqueous solution studied by quantum mechanical charge field-molecular dynamics (QMCF-MD) ⬇️

artículo científico publicado el 6 de junio de 2011

Molecular dynamics simulation of mammalian 15S-lipoxygenase with AMBER force field ⬇️

artículo científico publicado el 1 de marzo de 2011

Probing vibrational coupling via a grid-based quantum approach-an efficient strategy for accurate calculations of localized normal modes in solid-state systems

article

Solvation effects on wavenumbers and absorption intensities of the OH-stretch vibration in phenolic compounds - electrical- and mechanical anharmonicity via a combined DFT/Numerov approach

artículo científico publicado en 2020

Square planar or octahedral after all? The indistinct solvation of platinum(ii)

artículo científico publicado en 2018

Structure and dynamics of methanol in water: A quantum mechanical charge field molecular dynamics study ⬇️

artículo científico publicado el 14 de octubre de 2010

Sulfur Dioxide in Water: Structure and Dynamics Studied by an Ab Initio Quantum Mechanical Charge Field Molecular Dynamics Simulation ⬇️

artículo científico publicado el 18 de marzo de 2011

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