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Publications by Francesc Illas

General Concepts, Assumptions, Drawbacks, and Misuses in Kinetic Monte Carlo and Microkinetic Modeling Simulations Applied to Computational Heterogeneous Catalysis

International Journal of Quantum Chemistry
Condensed Matter PhysicsMolecular Physics,Theoretical ChemistryAtomicOpticsPhysical
2017English

When Langmuir Is Too Simple:H2Dissociation on Pd(111) at High Coverage

Physical Review Letters
AstronomyPhysics
2004English

First-Principles Periodic Calculation of Four-Body Spin Terms in High-TcCuprate Superconductors

Physical Review Letters
AstronomyPhysics
2006English

Discrepancy Between Common Local Aromaticity Measures in a Series of Carbazole Derivatives

Physical Chemistry Chemical Physics
Theoretical ChemistryAstronomyPhysicsPhysical
2004English

Electric Field Effects on the Ionic-Neutral Curve Crossing of Alkali Halide Molecules

Journal of Chemical Physics
MedicineTheoretical ChemistryAstronomyPhysicsPhysical
2000English

On the Accurate Prediction of the Optical Absorption Energy of F-Centers in MgO From Explicitly Correlated Ab Initio Cluster Model Calculations

Journal of Chemical Physics
MedicineTheoretical ChemistryAstronomyPhysicsPhysical
2001English

Magnitude of Interplane Effective Parameters in Multilayered High-Tccuprate Superconductors

Physical Review B
2005English

Ground- And Excited-State Properties ofM-center Oxygen Vacancy Aggregates in the Bulk and Surface of MgO

Physical Review B
2003English

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