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List of works by Efthimios Kaxiras

Atomic and electronic reconstruction at the van der Waals interface in twisted bilayer graphene

scientific article published on 15 April 2019

Calculating the hyperfine tensors for group-IV impurity-vacancy centers in diamond using hybrid density functional theory

scientific article published in 2021

Catalyst design for enhanced sustainability through fundamental surface chemistry.

scientific article

Chlorine adsorption on Au(111): chlorine overlayer or surface chloride?

scientific article

Clean 2D superconductivity in a bulk van der Waals superlattice

scientific article published on 01 October 2020

Complexation of flavonoids with iron: structure and optical signatures.

scientific article published on 23 January 2008

Controlling O coverage and stability by alloying Au and Ag.

scientific article

Correlated insulator behaviour at half-filling in magic-angle graphene superlattices.

scientific article published on 5 March 2018

DNA nucleoside interaction and identification with carbon nanotubes.

scientific article published in January 2007

Determination of DNA-base orientation on carbon nanotubes through directional optical absorbance

scientific article published on 3 July 2007

Diamond stabilization of ice multilayers at human body temperature

scientific article

Effect of nanoscale flows on the surface structure of nanoporous catalysts.

scientific article published in June 2017

Electric-field control of magnetism in graphene quantum dots:Ab initiocalculations ⬇️

scientific article published on November 23, 2010

Electrically driven tuning of the dielectric constant in MoS2 layers.

scientific article published on 25 November 2013

Electronic states of group-IV endohedral atoms in C28

scientific article published on 01 December 1993

Endothelial shear stress from large-scale blood flow simulations

scientific article published in June 2011

Enhancing the Hydrogen Activation Reactivity of Nonprecious Metal Substrates via Confined Catalysis Underneath Graphene

scientific article published on 2 September 2016

Establishing the limits of efficiency of perovskite solar cells from first principles modeling

scientific article (publication date: 8 November 2016)

First principles study of point defects in SnS.

scientific article published on 3 November 2014

General Effect of van der Waals Interactions on the Stability of Alkoxy Intermediates on Metal Surfaces

scientific article published on 19 July 2017

Graphene nanoFlakes with large spin

scientific article published on 5 December 2007

Graphene structures at an extreme degree of buckling

scientific article

High-Temperature Quantum Anomalous Hall Effect in n-p Codoped Topological Insulators ⬇️

scientific article published on 27 July 2016

Identifying structural flow defects in disordered solids using machine-learning methods. ⬇️

scientific article

In situ nanoscale imaging of moiré superlattices in twisted van der Waals heterostructures

scientific article published on 21 August 2020

Long-Time Dynamics through Parallel Trajectory Splicing

scientific article

Mechanisms for ultrafast nonradiative relaxation in electronically excited eumelanin constituents.

scientific article

Melanin absorption spectroscopy: new method for noninvasive skin investigation and melanoma detection

scientific article published in January 2008

MoS2 Field-Effect Transistor with Sub-10 nm Channel Length

scientific article published on 10 November 2016

Modeling zinc in biomolecules with the self consistent charge-density functional tight binding (SCC-DFTB) method: applications to structural and energetic analysis

scientific article published in April 2003

Natural dyes adsorbed on TiO2 nanowire for photovoltaic applications: enhanced light absorption and ultrafast electron injection.

scientific article

Negative differential resistance in transport through organic molecules on silicon.

scientific article published on 8 February 2007

New Insights into the Structure of the Vapor/Water Interface from Large-Scale First-Principles Simulations

scientific article published on 30 December 2010

Properties of copper (fluoro-)phthalocyanine layers deposited on epitaxial graphene.

scientific article published in May 2011

Quantized biopolymer translocation through nanopores: departure from simple scaling

scientific article

Quantum mechanics simulation of protein dynamics on long timescale.

scientific article

Quantum phase transitions and topological proximity effects in graphene nanoribbon heterostructures

scientific article

Real-time, local basis-set implementation of time-dependent density functional theory for excited state dynamics simulations.

scientific article published in August 2008

Relationship between local structure and relaxation in out-of-equilibrium glassy systems. ⬇️

scientific article published on 27 December 2016

Representations in neural network based empirical potentials.

scientific article published in July 2017

Self-assembly of acetate adsorbates drives atomic rearrangement on the Au(110) surface.

scientific article published on 12 October 2016

Semiconducting cyanide-transition-metal nanotubes

scientific article published in July 2007

Size limits on doping phosphorus into silicon nanocrystals

scientific article published on 23 December 2007

Structural Properties of Defects in Glassy Liquids

scientific article published on 19 April 2016

Structural model of eumelanin

scientific article published on 21 November 2006

Structural role of RKS motifs in chromatin interactions: a molecular dynamics study of HP1 bound to a variably modified histone tail

scientific article published on April 2012

Structure of incommensurate gold sulfide monolayer on Au(111).

scientific article published in September 2007

The chemical nature of surface point defects on MoO3(010): adsorption of hydrogen and methyl

scientific article published in March 2001

Theoretical models of eumelanin protomolecules and their optical properties

scientific article published on 9 November 2007

Theory of Graphene Raman Scattering

scientific article published on 22 January 2016

Topological flat bands in frustrated kagome lattice CoSn

scientific article published on 10 August 2020

Tuning the electronic and chemical properties of monolayer MoS2 adsorbed on transition metal substrates.

scientific article

Unconventional superconductivity in magic-angle graphene superlattices

scientific article published on 5 March 2018

Water facilitates oxygen migration on gold surfaces

scientific article published on 13 December 2017

Water wettability of close-packed metal surfaces

scientific article published in December 2007

eReaxFF: A Pseudoclassical Treatment of Explicit Electrons within Reactive Force Field Simulations.

scientific article published on 11 July 2016

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