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List of works by Iann C Gerber

2H NMR calculations on polynuclear transition metal complexes: on the influence of local symmetry and other factors

scientific article published on 12 October 2011

A Theory/Experience Description of Support Effects in Carbon-Supported Catalysts

scientific article published on 02 October 2019

A first-principles study on magnetic coupling between carbon adatoms on graphene

Adiabatic-connection fluctuation-dissipation density-functional theory based on range separation.

scientific article published on 3 March 2009

Charge transfer between carbon nanotubes and sulfuric acid as determined by Raman spectroscopy

scholarly article in Physical Review B, vol. 85 no. 20, May 2012

Controlled and Chemoselective Hydrogenation of Nitrobenzene over Ru@C60 Catalysts

Controlling interlayer excitons in MoS2 layers grown by chemical vapor deposition

scientific article published on 13 May 2020

Dependence of the magnetic interactions in MoS2 monolayer on Mn-doping configurations

scientific article published on 26 July 2019

Diversity of the Hydrogen Bond Network and Its Impact on NMR Parameters of Amylose B Polymorph: A Study Using Molecular Dynamics and DFT Calculations Within Periodic Boundary Conditions

scientific article published on 24 December 2020

Electronic properties of rhombohedrally stacked bilayer WSe2 obtained by chemical vapor deposition

scholarly article 10.1103/PhysRevB.108.045417

Enlightening the ultrahigh electrical conductivities of doped double-wall carbon nanotube fibers by Raman spectroscopy and first-principles calculations

scientific article published on 18 November 2016

Evaluation of Gas-to-Liquid 17O Chemical Shift of Water: A Test Case for Molecular and Periodic Approaches

scientific article published on 06 August 2018

Giant Enhancement of the Optical Second-Harmonic Emission ofWSe2Monolayers by Laser Excitation at Exciton Resonances

scientific article published in Physical Review Letters

Grafting of lanthanide complexes on silica surfaces: a theoretical investigation

scientific article published on June 2010

Hexakis [60]Fullerene Adduct-Mediated Covalent Assembly of Ruthenium Nanoparticles and Their Catalytic Properties

scientific article

Influence of particles alloying on the performances of Pt–Ru/CNT catalysts for selective hydrogenation

Ligand Effects on the Selective Hydrogenation of Nitrobenzene to Cyclohexylamine Using Ruthenium Nanoparticles as Catalysts

Ligand-Field Theory-Based Analysis of the Adsorption Properties of Ruthenium Nanoparticles

scientific article published on 09 October 2013

London dispersion forces by range-separated hybrid density functional with second order perturbational corrections: the case of rare gas complexes

scientific article published on 01 January 2007

Magnetic properties of bcc Iron surfaces and the influence of the chemical environment: electronic structure calculations

scientific article published on 24 November 2014

Range separated hybrid density functional with long-range Hartree-Fock exchange applied to solids

scientific article published on 01 August 2007

Resolving the Framework Position of Organic Structure-Directing Agents in Hierarchical Zeolites via Polarized Stimulated Raman Scattering.

scientific article published on 22 March 2018

Screened hybrid density functionals applied to solids.

scientific article

Selectivity shifts in hydrogenation of cinnamaldehyde on electron-deficient ruthenium nanoparticles

Spin-orbit engineering in transition metal dichalcogenide alloy monolayers ⬇️

scientific article

Surfaces of a colloidal iron nanoparticle in its chemical environment: a DFT description

scientific article published on 26 September 2014

Theoretical and experimental studies on the carbon-nanotube surface oxidation by nitric acid: interplay between functionalization and vacancy enlargement

scientific article published on 16 September 2011

Theoretical gas to liquid shift of (15)N isotropic nuclear magnetic shielding in nitromethane using ab initio molecular dynamics and GIAO/GIPAW calculations

scientific article published on 01 May 2015

Theoretical study of polyiodide formation and stability on monolayer and bilayer graphene

scientific article published on 26 October 2015

Understanding the surface chemistry of carbon nanotubes: Toward a rational design of Ru nanocatalysts

scholarly article by Bruno F. Machado et al published January 2014 in Journal of Catalysis

Where does Hydrogen Adsorb on Ru Nanoparticles? A Powerful Joint2H MAS-NMR/DFT Approach

scientific article published on 01 December 2009

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