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The Journal of Chemical Physics
|
June 3, 2024
The C1s core levels of polycyclic aromatic hydrocarbons and styrenic polymers: A first-principles study
Laura Galleni, Daniel Escudero, Geoffrey Pourtois, et al.
ACS Applied Materials & Interfaces
|
February 14, 2017
Toward an Understanding of the Electric Field-Induced Electrostatic Doping in van der Waals Heterostructures: A First-Principles Study
Anh Khoa Augustin Lu, Michel Houssa, Iuliana P Radu, et al.
Physical Chemistry Chemical Physics : PCCP
|
August 9, 2013
Stability of Si epoxide defects in Si nanowires: a mixed reactive force field/DFT study
Bob Schoeters, Erik C Neyts, Umedjon Khalilov, et al.
Journal of Chemical Information and Modeling
|
March 3, 2023
Improving Accuracy and Transferability of Machine Learning Chemical Activation Energies by Adding Electronic Structure Information
Esteban Marques, Stefan de Gendt, Geoffrey Pourtois, et al.
Molecules (Basel, Switzerland)
|
May 13, 2023
Benchmarking First-Principles Reaction Equilibrium Composition Prediction
Esteban A Marques, Stefan De Gendt, Geoffrey Pourtois, et al.
ACS Nano
|
March 18, 2025
Impact of Interface and Surface Oxide Defects on WS<sub>2</sub> Electronic Properties from First Principles
Benoit Van Troeye, Fabian Ducry, Mauro Dossena, et al.
NPJ 2D Materials and Applications
|
April 29, 2026
Oxide induced degradation in MoS<sub>2</sub> field-effect transistors
Fabian Ducry, Benoit Van Troeye, Mauro Dossena, et al.
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|
July 17, 2013
Work-function modification of Au and Ag surfaces upon deposition of self-assembled monolayers: influence of the choice of the theoretical approach and the thiol decomposition scheme
David Cornil, Hong Li, Christopher Wood, et al.
Physical Chemistry Chemical Physics : PCCP
|
February 8, 2014
First-principles material modeling of solid-state electrolytes with the spinel structure
Maarten J Mees, Geoffrey Pourtois, Fabio Rosciano, et al.
Nanoscale
|
December 11, 2012
Reactive molecular dynamics simulations on SiO2-coated ultra-small Si-nanowires
Umedjon Khalilov, Geoffrey Pourtois, Annemie Bogaerts, et al.
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Search research articles
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Showing results (1-10 of 26) with videos related to
Sort By:
Page
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The Journal of Chemical Physics
|
June 3, 2024
The C1s core levels of polycyclic aromatic hydrocarbons and styrenic polymers: A first-principles study
Laura Galleni, Daniel Escudero, Geoffrey Pourtois, et al.
ACS Applied Materials & Interfaces
|
February 14, 2017
Toward an Understanding of the Electric Field-Induced Electrostatic Doping in van der Waals Heterostructures: A First-Principles Study
Anh Khoa Augustin Lu, Michel Houssa, Iuliana P Radu, et al.
Physical Chemistry Chemical Physics : PCCP
|
August 9, 2013
Stability of Si epoxide defects in Si nanowires: a mixed reactive force field/DFT study
Bob Schoeters, Erik C Neyts, Umedjon Khalilov, et al.
Journal of Chemical Information and Modeling
|
March 3, 2023
Improving Accuracy and Transferability of Machine Learning Chemical Activation Energies by Adding Electronic Structure Information
Esteban Marques, Stefan de Gendt, Geoffrey Pourtois, et al.
Molecules (Basel, Switzerland)
|
May 13, 2023
Benchmarking First-Principles Reaction Equilibrium Composition Prediction
Esteban A Marques, Stefan De Gendt, Geoffrey Pourtois, et al.
ACS Nano
|
March 18, 2025
Impact of Interface and Surface Oxide Defects on WS<sub>2</sub> Electronic Properties from First Principles
Benoit Van Troeye, Fabian Ducry, Mauro Dossena, et al.
NPJ 2D Materials and Applications
|
April 29, 2026
Oxide induced degradation in MoS<sub>2</sub> field-effect transistors
Fabian Ducry, Benoit Van Troeye, Mauro Dossena, et al.
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|
July 17, 2013
Work-function modification of Au and Ag surfaces upon deposition of self-assembled monolayers: influence of the choice of the theoretical approach and the thiol decomposition scheme
David Cornil, Hong Li, Christopher Wood, et al.
Physical Chemistry Chemical Physics : PCCP
|
February 8, 2014
First-principles material modeling of solid-state electrolytes with the spinel structure
Maarten J Mees, Geoffrey Pourtois, Fabio Rosciano, et al.
Nanoscale
|
December 11, 2012
Reactive molecular dynamics simulations on SiO2-coated ultra-small Si-nanowires
Umedjon Khalilov, Geoffrey Pourtois, Annemie Bogaerts, et al.
Page
of 3