Lista de obras - Manuel Smeu - Dominio Público Uruguay

A computational study of electron transport in dynamic tetrahydrofuran and ethylene carbonate solvents on a Ca metal anode

artículo científico publicado en 2024

Ab initioinvestigation of the temperature-dependent elastic properties of Bi, Te and Cu

artículo científico publicado en 2020

Ba4B8TeO19: A UV Nonlinear Optical Material.

artículo científico publicado en 2018

Calculations of Electron Transport through Simple π- and σ-Type Radicals

Comparative Study of Ethylene Carbonate-Based Electrolyte Decomposition at Li, Ca, and Al Anode Interfaces

Conduction modulation of π-stacked ethylbenzene wires on Si(100) with substituent groups

Conduction pathway of pi-stacked ethylbenzene molecular wires on Si(100).

artículo científico publicado en 2009

Conductivity of Si(111)-(7×7): The Role of a Single Atomic Step

artículo científico publicado en 2014

Density Functional Theory Modeling of MnO2 Polymorphs as Cathodes for Multivalent Ion Batteries

Effect of Anchoring Groups on Single Molecule Charge Transport through Porphyrins

Electronic properties of Si(111)-7×7and related reconstructions: Density functional theory calculations

scholarly article in Physical Review B, vol. 85 no. 19, May 2012

Energetic Molecules Encapsulated Inside Carbon Nanotubes and between Graphene Layers: DFT Calculations

Ethylene Carbonate-Based Electrolyte Decomposition and Solid–Electrolyte Interphase Formation on Ca Metal Anodes

artículo científico publicado en 2018

First principles study of graphene on metals with the SCAN and SCAN+rVV10 functionals

artículo científico publicado en 2019

Hapticity-dependent charge transport through carbodithioate-terminated [5,15-bis(phenylethynyl)porphinato]zinc(II) complexes in metal-molecule-metal junctions.

artículo científico publicado en 2014

Hybrid density functional theory modeling of Ca, Zn, and Al ion batteries using the Chevrel phase Mo6S8 cathode

artículo científico publicado en 2017

Isomerization of Triphenylmethoxyl and 1,1-Diphenylethoxyl Radicals. Revised Assignment of the Electron-Spin Resonance Spectra of Purported Intermediates Formed during the Ceric Ammonium Nitrate Mediated Photooxidation of Aryl Carbinols

scientific article published on 01 December 2006

Modeling ion sensing in molecular electronics

artículo científico publicado en 2014

Molecular Junctions: Can Pulling Influence Optical Controllability?

artículo científico publicado en 2014

Molecular Spintronics: Destructive Quantum Interference Controlled by a Gate

scientific article published in 2014

Rearrangement of the 1,1-Diphenylethoxyl Radical Is Not Concerted but Occurs through a Bridged Intermediate

artículo científico publicado en 2007

Reassessing destructive quantum interference in azulene-based devices

scientific article published on 31 January 2020

Single-molecule sensing of environmental pH--an STM break junction and NEGF-DFT approach.

artículo científico publicado en 2013

Spin Transport of Polyacetylene Chains Bridging Zigzag Graphene Nanoribbon Electrodes: A Nonequilibrium Treatment of Structural Control and Spin Filtering

article published in 2013

Spin-Negative Differential Resistance in Zigzag Graphene Nanoribbons with Side-Attached Porphine Molecule

Theoretical investigation of Chevrel phase materials for cathodes accommodating Ca 2+ ions

Theoretical investigation of electron transport modulation through benzenedithiol by substituent groups.

artículo científico publicado en 2008

TiSe2 cathode for beyond Li-ion batteries

scholarly article

Towards graphyne molecular electronics

artículo científico publicado en 2015

Lista de obras de Manuel Smeu

A computational study of electron transport in dynamic tetrahydrofuran and ethylene carbonate solvents on a Ca metal anode

Ab initioinvestigation of the temperature-dependent elastic properties of Bi, Te and Cu

Ba4B8TeO19: A UV Nonlinear Optical Material.

Calculations of Electron Transport through Simple π- and σ-Type Radicals

Comparative Study of Ethylene Carbonate-Based Electrolyte Decomposition at Li, Ca, and Al Anode Interfaces

Conduction modulation of π-stacked ethylbenzene wires on Si(100) with substituent groups

Conduction pathway of pi-stacked ethylbenzene molecular wires on Si(100).

Conductivity of Si(111)-(7×7): The Role of a Single Atomic Step

Density Functional Theory Modeling of MnO2 Polymorphs as Cathodes for Multivalent Ion Batteries

Effect of Anchoring Groups on Single Molecule Charge Transport through Porphyrins

Electronic properties of Si(111)-7×7and related reconstructions: Density functional theory calculations

Energetic Molecules Encapsulated Inside Carbon Nanotubes and between Graphene Layers: DFT Calculations

Ethylene Carbonate-Based Electrolyte Decomposition and Solid–Electrolyte Interphase Formation on Ca Metal Anodes

First principles study of graphene on metals with the SCAN and SCAN+rVV10 functionals

Hapticity-dependent charge transport through carbodithioate-terminated [5,15-bis(phenylethynyl)porphinato]zinc(II) complexes in metal-molecule-metal junctions.

Hybrid density functional theory modeling of Ca, Zn, and Al ion batteries using the Chevrel phase Mo6S8 cathode

Isomerization of Triphenylmethoxyl and 1,1-Diphenylethoxyl Radicals. Revised Assignment of the Electron-Spin Resonance Spectra of Purported Intermediates Formed during the Ceric Ammonium Nitrate Mediated Photooxidation of Aryl Carbinols

Modeling ion sensing in molecular electronics

Molecular Junctions: Can Pulling Influence Optical Controllability?

Molecular Spintronics: Destructive Quantum Interference Controlled by a Gate

Rearrangement of the 1,1-Diphenylethoxyl Radical Is Not Concerted but Occurs through a Bridged Intermediate

Reassessing destructive quantum interference in azulene-based devices

Single-molecule sensing of environmental pH--an STM break junction and NEGF-DFT approach.

Spin Transport of Polyacetylene Chains Bridging Zigzag Graphene Nanoribbon Electrodes: A Nonequilibrium Treatment of Structural Control and Spin Filtering

Spin-Negative Differential Resistance in Zigzag Graphene Nanoribbons with Side-Attached Porphine Molecule

Theoretical investigation of Chevrel phase materials for cathodes accommodating Ca 2+ ions

Theoretical investigation of electron transport modulation through benzenedithiol by substituent groups.

TiSe2 cathode for beyond Li-ion batteries

Towards graphyne molecular electronics

Tuning the electronic and quantum transport properties of nitrogenated holey graphene nanoribbons

Two-Dimensional γ-Graphyne Suspended on Si(111): A Hybrid Device