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A simple and effective solution to the constrained QM/MM simulations

scientific article published on 01 April 2018

Bi-layering at ionic liquid surfaces: a sum-frequency generation vibrational spectroscopy- and molecular dynamics simulation-based study

artículo científico publicado en 2020

Calculation of solvation free energy utilizing a constrained QM/MM approach combined with a theory of solutions

artículo científico publicado en 2019

Development of quadrupole susceptibility automatic calculator in sum frequency generation spectroscopy and application to methyl C-H vibrations

scientific article published on 01 November 2020

Hydrated Ion Clusters in Hydrophobic Liquid: Equilibrium Distribution, Kinetics and Implications

artículo científico publicado en 2018

Large-Scale Parallel Implementation of Hartree-Fock Exchange Energy on Real-Space Grids Using 3D-Parallel Fast Fourier Transform

artículo científico publicado en 2020

Molecular dynamics study of structure and vibrational spectra at zwitterionoic lipid/aqueous KCl, NaCl, and CaCl2 solution interfaces

scientific article published on 01 June 2018

Molecular structure and vibrational spectra at water/poly(2-methoxyethylacrylate) and water/poly(methyl methacrylate) interfaces: A molecular dynamics simulation study

artículo científico publicado en 2019

Nonlinear spectroscopy and interfacial structure and dynamics

scientific article published on 01 October 2019

Nuclear Quantum Effect on the χ(2) Band Shape of Vibrational Sum Frequency Generation Spectra of Normal and Deuterated Water Surfaces

scientific article published on 19 August 2019

Origin of the Overpotential for the Oxygen Evolution Reaction on a Well-Defined Graphene Electrode Probed by in Situ Sum Frequency Generation Vibrational Spectroscopy

artículo científico publicado en 2018

Refractive index of nanoconfined water reveals its anomalous physical properties

artículo científico publicado en 2020

Revealing Transient Shuttling Mechanism of Catalytic Ion Transport through Liquid-Liquid Interface

scientific article published on 12 February 2020

Role of the Photosystem II as an Environment in the Oxidation Free Energy of the Mn Cluster from S1 to S2

scientific article published on 19 July 2019

Theoretical Investigation of C-H Vibrational Spectroscopy. 1. Modeling of Methyl and Methylene Groups of Ethanol with Different Conformers

artículo científico publicado en 2017

Theoretical Investigation of C-H Vibrational Spectroscopy. 2. Unified Assignment Method of IR, Raman, and Sum Frequency Generation Spectra of Ethanol.

artículo científico publicado en 2017

Theoretical and experimental examination of SFG polarization analysis at acetonitrile-water solution surfaces

artículo científico publicado en 2017

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