List of works - Manuel Smeu

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

scholarly article published in 2024

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

scientific article published on 03 August 2020

Ba4B8TeO19: A UV Nonlinear Optical Material.

scientific article published on 3 April 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).

scientific article published in August 2009

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

scientific article published on 18 June 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

scientific article published on 05 June 2018

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

scientific article published on 01 April 2019

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

scientific article published on 25 September 2014

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

scientific article published on 24 July 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

scientific article published in February 2014

Molecular Junctions: Can Pulling Influence Optical Controllability?

scientific article published on 31 July 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

scientific article published on 08 May 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.

scientific article published on 11 December 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.

scientific article published in July 2008

TiSe2 cathode for beyond Li-ion batteries

scholarly article

Towards graphyne molecular electronics

scientific article published in Nature Communications

List of works by Manuel Smeu